 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Zn_mut_Ligand.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Zn_mut_Ligand.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-939.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=       942.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                17-Jun-2020 
 ******************************************
 %chk=crystal_high_Zn_mut_Ligand.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -1   -5.09961  -1.09807  -0.17251 
 C                    0    -5.82425  -0.06801   0.72181 
 C                    0    -5.26934   1.36871   0.55738 
 C                    0    -3.79565   1.43664   0.9518 
 O                    0    -3.40452   0.95042   2.06657 
 O                    0    -2.95239   1.9728    0.06783 
 C                    -1   -2.00328  -4.24612   3.02533 
 C                    0    -0.68583  -3.87635   3.73849 
 C                    0     0.07133  -2.76882   3.0535 
 C                    0    -0.13505  -2.06879   1.87428 
 N                    0     1.23524  -2.20306   3.60209 
 C                    0     1.67849  -1.2046    2.76933 
 N                    0     0.86867  -1.09752   1.70658 
 C                    -1    4.97539  -3.70731  -1.37986 
 C                    0     5.30536  -2.3502   -2.03751 
 C                    0     4.29704  -1.28936  -1.68715 
 C                    0     3.3429   -1.21497  -0.68257 
 N                    0     4.14639  -0.09421  -2.408 
 C                    0     3.12895   0.63948  -1.83968 
 N                    0     2.62114  -0.01718  -0.79015 
 H                    0    -4.03206  -1.14857   0.07534 
 H                    0    -5.19415  -0.8297   -1.23439 
 H                    0    -5.52796  -2.10073  -0.03887 
 H                    0    -6.89821  -0.06548   0.48681 
 H                    0    -5.71791  -0.3591    1.77402 
 H                    0    -5.38039   1.72097  -0.47468 
 H                    0    -5.83374   2.04896   1.21095 
 H                    0    -2.68029  -3.38521   2.97611 
 H                    0    -2.51403  -5.04894   3.56852 
 H                    0    -1.81702  -4.59789   2.00283 
 H                    0    -0.91216  -3.57305   4.77186 
 H                    0    -0.04773  -4.77067   3.8094 
 H                    0    -0.93606  -2.17321   1.16183 
 H                    0     1.65945  -2.47107   4.48106 
 H                    0     2.52987  -0.57382   2.96478 
 H                    0     4.97048  -3.62779  -0.28597 
 H                    0     3.99469  -4.0773   -1.70251 
 H                    0     5.72745  -4.45551  -1.65388 
 H                    0     5.34519  -2.47529  -3.12976 
 H                    0     6.31106  -2.031    -1.72584 
 H                    0     3.12242  -1.93102   0.09165 
 H                    0     4.68782   0.17634  -3.21932 
 H                    0     2.77551   1.59047  -2.20409 
 O                    0    -0.83168   1.28331   1.12865 
 H                    0    -1.28268   0.93376   1.93038 
 H                    0    -1.67682   1.67473   0.57917 
 C                    0     2.77322   2.71372   1.61594 
 O                    0     2.16427   1.60146   1.62699 
 N                    0     2.14875   3.87781   1.27116 
 C                    0     0.70702   3.97096   1.01005 
 C                    0     0.30045   3.46115  -0.37996 
 O                    0     0.81188   2.38441  -0.83967 
 N                    0    -0.66376   4.15067  -1.01911 
 H                    0     0.16963   3.3159    1.70867 
 H                    0     0.38751   5.00518   1.17279 
 H                    0     2.69783   4.72841   1.23651 
 H                    0    -1.06155   4.96116  -0.5555 
 C                    0    -1.3774    3.65032  -2.21096 
 H                    0    -1.56331   4.47818  -2.90251 
 H                    0    -0.75673   2.8971   -2.69997 
 H                    0    -2.3207    3.19147  -1.89228 
 C                    0     4.23427   2.80846   2.01122 
 H                    0     4.33281   2.57373   3.0778 
 H                    0     4.8059    2.05962   1.45412 
 H                    0     4.66621   3.79825   1.83256 
 Zn                   0     0.8177    0.52849   0.28148 
 C                    0    -3.33323  -1.25632  -3.54932 
 H                    0    -2.58965  -1.12721  -4.30781 
 H                    0    -4.15781  -0.60261  -3.74326 
 C                    0    -2.7265   -0.92311  -2.17365 
 H                    0    -2.95469   0.09087  -1.91934 
 H                    0    -3.1384   -1.57764  -1.43417 
 O                    0    -0.616    -0.61944  -1.01685 
 C                    0    -1.19853  -1.10724  -2.2283 
 N                    0    -0.31882  -1.66708  -3.26444 
 H                    0    -0.59017  -2.04037  -4.15159 
 H                    0     0.67675  -1.75469  -3.23029 
 C                    0    -3.82336  -2.71624  -3.55418 
 H                    0    -3.81553  -3.09843  -2.5548 
 H                    0    -4.81908  -2.75688  -3.94378 
 H                    0    -3.17603  -3.30776  -4.16734 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -5.0996         Frozen                          !
 ! Y1    R(1,-2)                -1.0981         Frozen                          !
 ! Z1    R(1,-3)                -0.1725         Frozen                          !
 ! X7    R(7,-1)                -2.0033         Frozen                          !
 ! Y7    R(7,-2)                -4.2461         Frozen                          !
 ! Z7    R(7,-3)                 3.0253         Frozen                          !
 ! X14   R(14,-1)                4.9754         Frozen                          !
 ! Y14   R(14,-2)               -3.7073         Frozen                          !
 ! Z14   R(14,-3)               -1.3799         Frozen                          !
 ! R1    R(1,2)                  1.5446         estimate D2E/DX2                !
 ! R2    R(1,21)                 1.0971         estimate D2E/DX2                !
 ! R3    R(1,22)                 1.0993         estimate D2E/DX2                !
 ! R4    R(1,23)                 1.0985         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5489         estimate D2E/DX2                !
 ! R6    R(2,24)                 1.0994         estimate D2E/DX2                !
 ! R7    R(2,25)                 1.0969         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.5271         estimate D2E/DX2                !
 ! R9    R(3,26)                 1.0962         estimate D2E/DX2                !
 ! R10   R(3,27)                 1.0993         estimate D2E/DX2                !
 ! R11   R(4,5)                  1.2775         estimate D2E/DX2                !
 ! R12   R(4,6)                  1.3342         estimate D2E/DX2                !
 ! R13   R(5,45)                 2.1263         estimate D2E/DX2                !
 ! R14   R(6,46)                 1.4062         estimate D2E/DX2                !
 ! R15   R(7,8)                  1.5431         estimate D2E/DX2                !
 ! R16   R(7,28)                 1.0963         estimate D2E/DX2                !
 ! R17   R(7,29)                 1.0956         estimate D2E/DX2                !
 ! R18   R(7,30)                 1.0972         estimate D2E/DX2                !
 ! R19   R(8,9)                  1.5064         estimate D2E/DX2                !
 ! R20   R(8,31)                 1.1005         estimate D2E/DX2                !
 ! R21   R(8,32)                 1.1009         estimate D2E/DX2                !
 ! R22   R(9,10)                 1.3868         estimate D2E/DX2                !
 ! R23   R(9,11)                 1.4056         estimate D2E/DX2                !
 ! R24   R(10,13)                1.4067         estimate D2E/DX2                !
 ! R25   R(10,33)                1.0771         estimate D2E/DX2                !
 ! R26   R(11,12)                1.3736         estimate D2E/DX2                !
 ! R27   R(11,34)                1.0121         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3404         estimate D2E/DX2                !
 ! R29   R(12,35)                1.0775         estimate D2E/DX2                !
 ! R30   R(13,66)                2.1627         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5437         estimate D2E/DX2                !
 ! R32   R(14,36)                1.0968         estimate D2E/DX2                !
 ! R33   R(14,37)                1.0967         estimate D2E/DX2                !
 ! R34   R(14,38)                1.0957         estimate D2E/DX2                !
 ! R35   R(15,16)                1.5049         estimate D2E/DX2                !
 ! R36   R(15,39)                1.1001         estimate D2E/DX2                !
 ! R37   R(15,40)                1.1002         estimate D2E/DX2                !
 ! R38   R(16,17)                1.3875         estimate D2E/DX2                !
 ! R39   R(16,18)                1.4038         estimate D2E/DX2                !
 ! R40   R(17,20)                1.4026         estimate D2E/DX2                !
 ! R41   R(17,41)                1.0774         estimate D2E/DX2                !
 ! R42   R(18,19)                1.3771         estimate D2E/DX2                !
 ! R43   R(18,42)                1.0122         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3381         estimate D2E/DX2                !
 ! R45   R(19,43)                1.078          estimate D2E/DX2                !
 ! R46   R(20,66)                2.1676         estimate D2E/DX2                !
 ! R47   R(44,45)                0.9841         estimate D2E/DX2                !
 ! R48   R(44,46)                1.0814         estimate D2E/DX2                !
 ! R49   R(44,66)                2.002          estimate D2E/DX2                !
 ! R50   R(47,48)                1.2681         estimate D2E/DX2                !
 ! R51   R(47,49)                1.3653         estimate D2E/DX2                !
 ! R52   R(47,62)                1.5165         estimate D2E/DX2                !
 ! R53   R(48,66)                2.1852         estimate D2E/DX2                !
 ! R54   R(49,50)                1.4681         estimate D2E/DX2                !
 ! R55   R(49,56)                1.013          estimate D2E/DX2                !
 ! R56   R(50,51)                1.5354         estimate D2E/DX2                !
 ! R57   R(50,54)                1.0982         estimate D2E/DX2                !
 ! R58   R(50,55)                1.0946         estimate D2E/DX2                !
 ! R59   R(51,52)                1.2776         estimate D2E/DX2                !
 ! R60   R(51,53)                1.3467         estimate D2E/DX2                !
 ! R61   R(52,66)                2.1683         estimate D2E/DX2                !
 ! R62   R(53,57)                1.0149         estimate D2E/DX2                !
 ! R63   R(53,58)                1.4765         estimate D2E/DX2                !
 ! R64   R(58,59)                1.0946         estimate D2E/DX2                !
 ! R65   R(58,60)                1.0917         estimate D2E/DX2                !
 ! R66   R(58,61)                1.0963         estimate D2E/DX2                !
 ! R67   R(62,63)                1.0965         estimate D2E/DX2                !
 ! R68   R(62,64)                1.0945         estimate D2E/DX2                !
 ! R69   R(62,65)                1.0946         estimate D2E/DX2                !
 ! R70   R(66,73)                2.2492         estimate D2E/DX2                !
 ! R71   R(67,68)                1.07           estimate D2E/DX2                !
 ! R72   R(67,69)                1.07           estimate D2E/DX2                !
 ! R73   R(67,70)                1.54           estimate D2E/DX2                !
 ! R74   R(67,78)                1.54           estimate D2E/DX2                !
 ! R75   R(70,71)                1.07           estimate D2E/DX2                !
 ! R76   R(70,72)                1.07           estimate D2E/DX2                !
 ! R77   R(70,74)                1.54           estimate D2E/DX2                !
 ! R78   R(73,74)                1.43           estimate D2E/DX2                !
 ! R79   R(74,75)                1.47           estimate D2E/DX2                !
 ! R80   R(75,76)                1.0            estimate D2E/DX2                !
 ! R81   R(75,77)                1.0            estimate D2E/DX2                !
 ! R82   R(78,79)                1.07           estimate D2E/DX2                !
 ! R83   R(78,80)                1.07           estimate D2E/DX2                !
 ! R84   R(78,81)                1.07           estimate D2E/DX2                !
 ! A1    A(2,1,21)             110.8779         estimate D2E/DX2                !
 ! A2    A(2,1,22)             110.8617         estimate D2E/DX2                !
 ! A3    A(2,1,23)             110.8126         estimate D2E/DX2                !
 ! A4    A(21,1,22)            108.248          estimate D2E/DX2                !
 ! A5    A(21,1,23)            108.056          estimate D2E/DX2                !
 ! A6    A(22,1,23)            107.867          estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.8938         estimate D2E/DX2                !
 ! A8    A(1,2,24)             109.6367         estimate D2E/DX2                !
 ! A9    A(1,2,25)             109.4477         estimate D2E/DX2                !
 ! A10   A(3,2,24)             108.9748         estimate D2E/DX2                !
 ! A11   A(3,2,25)             108.2553         estimate D2E/DX2                !
 ! A12   A(24,2,25)            107.4795         estimate D2E/DX2                !
 ! A13   A(2,3,4)              111.074          estimate D2E/DX2                !
 ! A14   A(2,3,26)             111.2068         estimate D2E/DX2                !
 ! A15   A(2,3,27)             109.0826         estimate D2E/DX2                !
 ! A16   A(4,3,26)             109.0659         estimate D2E/DX2                !
 ! A17   A(4,3,27)             108.3238         estimate D2E/DX2                !
 ! A18   A(26,3,27)            107.9933         estimate D2E/DX2                !
 ! A19   A(3,4,5)              120.259          estimate D2E/DX2                !
 ! A20   A(3,4,6)              117.1744         estimate D2E/DX2                !
 ! A21   A(5,4,6)              122.5201         estimate D2E/DX2                !
 ! A22   A(4,5,45)             104.6323         estimate D2E/DX2                !
 ! A23   A(4,6,46)             104.3131         estimate D2E/DX2                !
 ! A24   A(8,7,28)             111.0887         estimate D2E/DX2                !
 ! A25   A(8,7,29)             110.1491         estimate D2E/DX2                !
 ! A26   A(8,7,30)             111.259          estimate D2E/DX2                !
 ! A27   A(28,7,29)            108.0462         estimate D2E/DX2                !
 ! A28   A(28,7,30)            108.3456         estimate D2E/DX2                !
 ! A29   A(29,7,30)            107.8313         estimate D2E/DX2                !
 ! A30   A(7,8,9)              113.2768         estimate D2E/DX2                !
 ! A31   A(7,8,31)             108.9317         estimate D2E/DX2                !
 ! A32   A(7,8,32)             109.2667         estimate D2E/DX2                !
 ! A33   A(9,8,31)             109.1317         estimate D2E/DX2                !
 ! A34   A(9,8,32)             109.5857         estimate D2E/DX2                !
 ! A35   A(31,8,32)            106.4163         estimate D2E/DX2                !
 ! A36   A(8,9,10)             133.0788         estimate D2E/DX2                !
 ! A37   A(8,9,11)             122.3215         estimate D2E/DX2                !
 ! A38   A(10,9,11)            104.5911         estimate D2E/DX2                !
 ! A39   A(9,10,13)            110.103          estimate D2E/DX2                !
 ! A40   A(9,10,33)            128.6225         estimate D2E/DX2                !
 ! A41   A(13,10,33)           121.2456         estimate D2E/DX2                !
 ! A42   A(9,11,12)            108.8541         estimate D2E/DX2                !
 ! A43   A(9,11,34)            125.41           estimate D2E/DX2                !
 ! A44   A(12,11,34)           125.7129         estimate D2E/DX2                !
 ! A45   A(11,12,13)           110.107          estimate D2E/DX2                !
 ! A46   A(11,12,35)           124.7878         estimate D2E/DX2                !
 ! A47   A(13,12,35)           125.0604         estimate D2E/DX2                !
 ! A48   A(10,13,12)           106.3435         estimate D2E/DX2                !
 ! A49   A(10,13,66)           125.5088         estimate D2E/DX2                !
 ! A50   A(12,13,66)           126.6363         estimate D2E/DX2                !
 ! A51   A(15,14,36)           111.2302         estimate D2E/DX2                !
 ! A52   A(15,14,37)           111.2464         estimate D2E/DX2                !
 ! A53   A(15,14,38)           110.3076         estimate D2E/DX2                !
 ! A54   A(36,14,37)           108.2932         estimate D2E/DX2                !
 ! A55   A(36,14,38)           107.5785         estimate D2E/DX2                !
 ! A56   A(37,14,38)           108.0491         estimate D2E/DX2                !
 ! A57   A(14,15,16)           112.1661         estimate D2E/DX2                !
 ! A58   A(14,15,39)           109.3142         estimate D2E/DX2                !
 ! A59   A(14,15,40)           109.2535         estimate D2E/DX2                !
 ! A60   A(16,15,39)           109.6065         estimate D2E/DX2                !
 ! A61   A(16,15,40)           109.9986         estimate D2E/DX2                !
 ! A62   A(39,15,40)           106.3288         estimate D2E/DX2                !
 ! A63   A(15,16,17)           131.844          estimate D2E/DX2                !
 ! A64   A(15,16,18)           123.5374         estimate D2E/DX2                !
 ! A65   A(17,16,18)           104.6162         estimate D2E/DX2                !
 ! A66   A(16,17,20)           110.1286         estimate D2E/DX2                !
 ! A67   A(16,17,41)           128.711          estimate D2E/DX2                !
 ! A68   A(20,17,41)           121.1576         estimate D2E/DX2                !
 ! A69   A(16,18,19)           108.7202         estimate D2E/DX2                !
 ! A70   A(16,18,42)           125.5722         estimate D2E/DX2                !
 ! A71   A(19,18,42)           125.7023         estimate D2E/DX2                !
 ! A72   A(18,19,20)           110.0363         estimate D2E/DX2                !
 ! A73   A(18,19,43)           124.94           estimate D2E/DX2                !
 ! A74   A(20,19,43)           125.0032         estimate D2E/DX2                !
 ! A75   A(17,20,19)           106.4964         estimate D2E/DX2                !
 ! A76   A(17,20,66)           127.2434         estimate D2E/DX2                !
 ! A77   A(19,20,66)           125.4477         estimate D2E/DX2                !
 ! A78   A(45,44,46)           100.6242         estimate D2E/DX2                !
 ! A79   A(45,44,66)           126.0457         estimate D2E/DX2                !
 ! A80   A(46,44,66)           124.4258         estimate D2E/DX2                !
 ! A81   A(5,45,44)            120.4483         estimate D2E/DX2                !
 ! A82   A(48,47,49)           122.0342         estimate D2E/DX2                !
 ! A83   A(48,47,62)           121.0086         estimate D2E/DX2                !
 ! A84   A(49,47,62)           116.9499         estimate D2E/DX2                !
 ! A85   A(47,48,66)           136.1569         estimate D2E/DX2                !
 ! A86   A(47,49,50)           123.2419         estimate D2E/DX2                !
 ! A87   A(47,49,56)           118.4679         estimate D2E/DX2                !
 ! A88   A(50,49,56)           118.2237         estimate D2E/DX2                !
 ! A89   A(49,50,51)           113.5778         estimate D2E/DX2                !
 ! A90   A(49,50,54)           109.2423         estimate D2E/DX2                !
 ! A91   A(49,50,55)           108.6713         estimate D2E/DX2                !
 ! A92   A(51,50,54)           104.377          estimate D2E/DX2                !
 ! A93   A(51,50,55)           111.779          estimate D2E/DX2                !
 ! A94   A(54,50,55)           109.0362         estimate D2E/DX2                !
 ! A95   A(50,51,52)           119.9734         estimate D2E/DX2                !
 ! A96   A(50,51,53)           116.6958         estimate D2E/DX2                !
 ! A97   A(52,51,53)           123.1847         estimate D2E/DX2                !
 ! A98   A(51,52,66)           122.4384         estimate D2E/DX2                !
 ! A99   A(51,53,57)           118.2091         estimate D2E/DX2                !
 ! A100  A(51,53,58)           123.7546         estimate D2E/DX2                !
 ! A101  A(57,53,58)           116.7375         estimate D2E/DX2                !
 ! A102  A(53,58,59)           109.6196         estimate D2E/DX2                !
 ! A103  A(53,58,60)           108.6994         estimate D2E/DX2                !
 ! A104  A(53,58,61)           108.848          estimate D2E/DX2                !
 ! A105  A(59,58,60)           109.5967         estimate D2E/DX2                !
 ! A106  A(59,58,61)           110.7351         estimate D2E/DX2                !
 ! A107  A(60,58,61)           109.3071         estimate D2E/DX2                !
 ! A108  A(47,62,63)           109.0702         estimate D2E/DX2                !
 ! A109  A(47,62,64)           109.1326         estimate D2E/DX2                !
 ! A110  A(47,62,65)           113.211          estimate D2E/DX2                !
 ! A111  A(63,62,64)           107.5603         estimate D2E/DX2                !
 ! A112  A(63,62,65)           108.4735         estimate D2E/DX2                !
 ! A113  A(64,62,65)           109.2384         estimate D2E/DX2                !
 ! A114  A(13,66,20)            96.713          estimate D2E/DX2                !
 ! A115  A(13,66,44)            91.3778         estimate D2E/DX2                !
 ! A116  A(13,66,48)            87.0714         estimate D2E/DX2                !
 ! A117  A(13,66,73)            90.6688         estimate D2E/DX2                !
 ! A118  A(20,66,48)            85.1426         estimate D2E/DX2                !
 ! A119  A(20,66,52)            87.8266         estimate D2E/DX2                !
 ! A120  A(20,66,73)            96.6889         estimate D2E/DX2                !
 ! A121  A(44,66,48)            93.5545         estimate D2E/DX2                !
 ! A122  A(44,66,52)            83.9078         estimate D2E/DX2                !
 ! A123  A(44,66,73)            84.9248         estimate D2E/DX2                !
 ! A124  A(48,66,52)            84.2463         estimate D2E/DX2                !
 ! A125  A(52,66,73)            97.8548         estimate D2E/DX2                !
 ! A126  A(68,67,69)           109.4712         estimate D2E/DX2                !
 ! A127  A(68,67,70)           109.4713         estimate D2E/DX2                !
 ! A128  A(68,67,78)           109.4712         estimate D2E/DX2                !
 ! A129  A(69,67,70)           109.4712         estimate D2E/DX2                !
 ! A130  A(69,67,78)           109.4712         estimate D2E/DX2                !
 ! A131  A(70,67,78)           109.4712         estimate D2E/DX2                !
 ! A132  A(67,70,71)           109.4712         estimate D2E/DX2                !
 ! A133  A(67,70,72)           109.4712         estimate D2E/DX2                !
 ! A134  A(67,70,74)           109.4712         estimate D2E/DX2                !
 ! A135  A(71,70,72)           109.4712         estimate D2E/DX2                !
 ! A136  A(71,70,74)           109.4713         estimate D2E/DX2                !
 ! A137  A(72,70,74)           109.4712         estimate D2E/DX2                !
 ! A138  A(66,73,74)           157.3359         estimate D2E/DX2                !
 ! A139  A(70,74,73)           109.4712         estimate D2E/DX2                !
 ! A140  A(70,74,75)           131.6299         estimate D2E/DX2                !
 ! A141  A(73,74,75)           118.8989         estimate D2E/DX2                !
 ! A142  A(74,75,76)           127.235          estimate D2E/DX2                !
 ! A143  A(74,75,77)           127.235          estimate D2E/DX2                !
 ! A144  A(76,75,77)           105.53           estimate D2E/DX2                !
 ! A145  A(67,78,79)           109.4712         estimate D2E/DX2                !
 ! A146  A(67,78,80)           109.4712         estimate D2E/DX2                !
 ! A147  A(67,78,81)           109.4712         estimate D2E/DX2                !
 ! A148  A(79,78,80)           109.4713         estimate D2E/DX2                !
 ! A149  A(79,78,81)           109.4712         estimate D2E/DX2                !
 ! A150  A(80,78,81)           109.4712         estimate D2E/DX2                !
 ! A151  L(6,46,44,5,-1)       166.5851         estimate D2E/DX2                !
 ! A152  L(13,66,52,20,-1)     184.5396         estimate D2E/DX2                !
 ! A153  L(20,66,44,13,-1)     188.0908         estimate D2E/DX2                !
 ! A154  L(48,66,73,13,-1)     177.7402         estimate D2E/DX2                !
 ! A155  L(6,46,44,5,-2)       175.9626         estimate D2E/DX2                !
 ! A156  L(13,66,52,20,-2)     189.1264         estimate D2E/DX2                !
 ! A157  L(20,66,44,13,-2)     178.2458         estimate D2E/DX2                !
 ! A158  L(48,66,73,13,-2)     178.4287         estimate D2E/DX2                !
 ! D1    D(21,1,2,3)            60.7502         estimate D2E/DX2                !
 ! D2    D(21,1,2,24)         -177.553          estimate D2E/DX2                !
 ! D3    D(21,1,2,25)          -59.8949         estimate D2E/DX2                !
 ! D4    D(22,1,2,3)           -59.5152         estimate D2E/DX2                !
 ! D5    D(22,1,2,24)           62.1816         estimate D2E/DX2                !
 ! D6    D(22,1,2,25)          179.8396         estimate D2E/DX2                !
 ! D7    D(23,1,2,3)          -179.2585         estimate D2E/DX2                !
 ! D8    D(23,1,2,24)          -57.5617         estimate D2E/DX2                !
 ! D9    D(23,1,2,25)           60.0963         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -61.2544         estimate D2E/DX2                !
 ! D11   D(1,2,3,26)            60.4149         estimate D2E/DX2                !
 ! D12   D(1,2,3,27)           179.4168         estimate D2E/DX2                !
 ! D13   D(24,2,3,4)           176.676          estimate D2E/DX2                !
 ! D14   D(24,2,3,26)          -61.6547         estimate D2E/DX2                !
 ! D15   D(24,2,3,27)           57.3472         estimate D2E/DX2                !
 ! D16   D(25,2,3,4)            60.0687         estimate D2E/DX2                !
 ! D17   D(25,2,3,26)         -178.262          estimate D2E/DX2                !
 ! D18   D(25,2,3,27)          -59.26           estimate D2E/DX2                !
 ! D19   D(2,3,4,5)            -50.0845         estimate D2E/DX2                !
 ! D20   D(2,3,4,6)            127.4984         estimate D2E/DX2                !
 ! D21   D(26,3,4,5)          -172.9961         estimate D2E/DX2                !
 ! D22   D(26,3,4,6)             4.5868         estimate D2E/DX2                !
 ! D23   D(27,3,4,5)            69.6973         estimate D2E/DX2                !
 ! D24   D(27,3,4,6)          -112.7198         estimate D2E/DX2                !
 ! D25   D(3,4,5,45)           168.4592         estimate D2E/DX2                !
 ! D26   D(6,4,5,45)            -8.9906         estimate D2E/DX2                !
 ! D27   D(3,4,6,46)          -169.2879         estimate D2E/DX2                !
 ! D28   D(5,4,6,46)             8.2361         estimate D2E/DX2                !
 ! D29   D(4,5,45,44)            1.5871         estimate D2E/DX2                !
 ! D30   D(4,6,44,45)           -7.0206         estimate D2E/DX2                !
 ! D31   D(4,6,44,66)          136.5858         estimate D2E/DX2                !
 ! D32   D(28,7,8,9)           -59.921          estimate D2E/DX2                !
 ! D33   D(28,7,8,31)           61.7294         estimate D2E/DX2                !
 ! D34   D(28,7,8,32)          177.6034         estimate D2E/DX2                !
 ! D35   D(29,7,8,9)          -179.6017         estimate D2E/DX2                !
 ! D36   D(29,7,8,31)          -57.9513         estimate D2E/DX2                !
 ! D37   D(29,7,8,32)           57.9228         estimate D2E/DX2                !
 ! D38   D(30,7,8,9)            60.8769         estimate D2E/DX2                !
 ! D39   D(30,7,8,31)         -177.4727         estimate D2E/DX2                !
 ! D40   D(30,7,8,32)          -61.5987         estimate D2E/DX2                !
 ! D41   D(7,8,9,10)            -4.387          estimate D2E/DX2                !
 ! D42   D(7,8,9,11)           174.3699         estimate D2E/DX2                !
 ! D43   D(31,8,9,10)         -125.9253         estimate D2E/DX2                !
 ! D44   D(31,8,9,11)           52.8317         estimate D2E/DX2                !
 ! D45   D(32,8,9,10)          117.9112         estimate D2E/DX2                !
 ! D46   D(32,8,9,11)          -63.3319         estimate D2E/DX2                !
 ! D47   D(8,9,10,13)          178.6436         estimate D2E/DX2                !
 ! D48   D(8,9,10,33)            0.6059         estimate D2E/DX2                !
 ! D49   D(11,9,10,13)          -0.2709         estimate D2E/DX2                !
 ! D50   D(11,9,10,33)        -178.3087         estimate D2E/DX2                !
 ! D51   D(8,9,11,12)         -178.6958         estimate D2E/DX2                !
 ! D52   D(8,9,11,34)           -0.3638         estimate D2E/DX2                !
 ! D53   D(10,9,11,12)           0.3661         estimate D2E/DX2                !
 ! D54   D(10,9,11,34)         178.698          estimate D2E/DX2                !
 ! D55   D(9,10,13,12)           0.076          estimate D2E/DX2                !
 ! D56   D(9,10,13,66)        -166.6222         estimate D2E/DX2                !
 ! D57   D(33,10,13,12)        178.2829         estimate D2E/DX2                !
 ! D58   D(33,10,13,66)         11.5847         estimate D2E/DX2                !
 ! D59   D(9,11,12,13)          -0.3388         estimate D2E/DX2                !
 ! D60   D(9,11,12,35)         177.3264         estimate D2E/DX2                !
 ! D61   D(34,11,12,13)       -178.6644         estimate D2E/DX2                !
 ! D62   D(34,11,12,35)         -0.9993         estimate D2E/DX2                !
 ! D63   D(11,12,13,10)          0.1618         estimate D2E/DX2                !
 ! D64   D(11,12,13,66)        166.6644         estimate D2E/DX2                !
 ! D65   D(35,12,13,10)       -177.4956         estimate D2E/DX2                !
 ! D66   D(35,12,13,66)        -10.993          estimate D2E/DX2                !
 ! D67   D(10,13,66,20)       -120.545          estimate D2E/DX2                !
 ! D68   D(10,13,66,44)         61.2093         estimate D2E/DX2                !
 ! D69   D(10,13,66,48)        154.6988         estimate D2E/DX2                !
 ! D70   D(10,13,66,73)        -23.7299         estimate D2E/DX2                !
 ! D71   D(12,13,66,20)         75.4253         estimate D2E/DX2                !
 ! D72   D(12,13,66,44)       -102.8204         estimate D2E/DX2                !
 ! D73   D(12,13,66,48)         -9.3309         estimate D2E/DX2                !
 ! D74   D(12,13,66,73)        172.2404         estimate D2E/DX2                !
 ! D75   D(36,14,15,16)        -60.6646         estimate D2E/DX2                !
 ! D76   D(36,14,15,39)        177.5506         estimate D2E/DX2                !
 ! D77   D(36,14,15,40)         61.5754         estimate D2E/DX2                !
 ! D78   D(37,14,15,16)         60.1548         estimate D2E/DX2                !
 ! D79   D(37,14,15,39)        -61.63           estimate D2E/DX2                !
 ! D80   D(37,14,15,40)       -177.6052         estimate D2E/DX2                !
 ! D81   D(38,14,15,16)       -179.9549         estimate D2E/DX2                !
 ! D82   D(38,14,15,39)         58.2602         estimate D2E/DX2                !
 ! D83   D(38,14,15,40)        -57.7149         estimate D2E/DX2                !
 ! D84   D(14,15,16,17)         16.9324         estimate D2E/DX2                !
 ! D85   D(14,15,16,18)       -162.403          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)        138.55           estimate D2E/DX2                !
 ! D87   D(39,15,16,18)        -40.7853         estimate D2E/DX2                !
 ! D88   D(40,15,16,17)       -104.8829         estimate D2E/DX2                !
 ! D89   D(40,15,16,18)         75.7818         estimate D2E/DX2                !
 ! D90   D(15,16,17,20)       -178.9281         estimate D2E/DX2                !
 ! D91   D(15,16,17,41)          0.4569         estimate D2E/DX2                !
 ! D92   D(18,16,17,20)          0.4994         estimate D2E/DX2                !
 ! D93   D(18,16,17,41)        179.8844         estimate D2E/DX2                !
 ! D94   D(15,16,18,19)        179.0513         estimate D2E/DX2                !
 ! D95   D(15,16,18,42)         -0.1431         estimate D2E/DX2                !
 ! D96   D(17,16,18,19)         -0.437          estimate D2E/DX2                !
 ! D97   D(17,16,18,42)       -179.6314         estimate D2E/DX2                !
 ! D98   D(16,17,20,19)         -0.379          estimate D2E/DX2                !
 ! D99   D(16,17,20,66)        169.6654         estimate D2E/DX2                !
 ! D100  D(41,17,20,19)       -179.8183         estimate D2E/DX2                !
 ! D101  D(41,17,20,66)         -9.7738         estimate D2E/DX2                !
 ! D102  D(16,18,19,20)          0.2214         estimate D2E/DX2                !
 ! D103  D(16,18,19,43)       -178.1963         estimate D2E/DX2                !
 ! D104  D(42,18,19,20)        179.4146         estimate D2E/DX2                !
 ! D105  D(42,18,19,43)          0.9969         estimate D2E/DX2                !
 ! D106  D(18,19,20,17)          0.0918         estimate D2E/DX2                !
 ! D107  D(18,19,20,66)       -170.1819         estimate D2E/DX2                !
 ! D108  D(43,19,20,17)        178.5083         estimate D2E/DX2                !
 ! D109  D(43,19,20,66)          8.2346         estimate D2E/DX2                !
 ! D110  D(17,20,66,13)         11.2306         estimate D2E/DX2                !
 ! D111  D(17,20,66,48)         97.6971         estimate D2E/DX2                !
 ! D112  D(17,20,66,52)       -177.8958         estimate D2E/DX2                !
 ! D113  D(17,20,66,73)        -80.2385         estimate D2E/DX2                !
 ! D114  D(19,20,66,13)        179.4899         estimate D2E/DX2                !
 ! D115  D(19,20,66,48)        -94.0436         estimate D2E/DX2                !
 ! D116  D(19,20,66,52)         -9.6366         estimate D2E/DX2                !
 ! D117  D(19,20,66,73)         88.0208         estimate D2E/DX2                !
 ! D118  D(46,44,45,5)           5.3466         estimate D2E/DX2                !
 ! D119  D(66,44,45,5)        -142.6386         estimate D2E/DX2                !
 ! D120  D(45,44,66,13)          2.9326         estimate D2E/DX2                !
 ! D121  D(45,44,66,48)        -84.218          estimate D2E/DX2                !
 ! D122  D(45,44,66,52)       -168.0384         estimate D2E/DX2                !
 ! D123  D(45,44,66,73)         93.4818         estimate D2E/DX2                !
 ! D124  D(46,44,66,13)       -137.893          estimate D2E/DX2                !
 ! D125  D(46,44,66,48)        134.9564         estimate D2E/DX2                !
 ! D126  D(46,44,66,52)         51.136          estimate D2E/DX2                !
 ! D127  D(46,44,66,73)        -47.3438         estimate D2E/DX2                !
 ! D128  D(49,47,48,66)         46.8973         estimate D2E/DX2                !
 ! D129  D(62,47,48,66)       -134.1187         estimate D2E/DX2                !
 ! D130  D(48,47,49,50)          5.9896         estimate D2E/DX2                !
 ! D131  D(48,47,49,56)       -177.0321         estimate D2E/DX2                !
 ! D132  D(62,47,49,50)       -173.0334         estimate D2E/DX2                !
 ! D133  D(62,47,49,56)          3.9449         estimate D2E/DX2                !
 ! D134  D(48,47,62,63)        -66.6237         estimate D2E/DX2                !
 ! D135  D(48,47,62,64)         50.623          estimate D2E/DX2                !
 ! D136  D(48,47,62,65)        172.5101         estimate D2E/DX2                !
 ! D137  D(49,47,62,63)        112.41           estimate D2E/DX2                !
 ! D138  D(49,47,62,64)       -130.3433         estimate D2E/DX2                !
 ! D139  D(49,47,62,65)         -8.4562         estimate D2E/DX2                !
 ! D140  D(47,48,66,13)        176.8184         estimate D2E/DX2                !
 ! D141  D(47,48,66,20)         79.8214         estimate D2E/DX2                !
 ! D142  D(47,48,66,44)        -91.9814         estimate D2E/DX2                !
 ! D143  D(47,48,66,52)         -8.4772         estimate D2E/DX2                !
 ! D144  D(47,48,73,74)         36.6179         estimate D2E/DX2                !
 ! D145  D(47,49,50,51)        -78.5142         estimate D2E/DX2                !
 ! D146  D(47,49,50,54)         37.5445         estimate D2E/DX2                !
 ! D147  D(47,49,50,55)        156.4008         estimate D2E/DX2                !
 ! D148  D(56,49,50,51)        104.5006         estimate D2E/DX2                !
 ! D149  D(56,49,50,54)       -139.4408         estimate D2E/DX2                !
 ! D150  D(56,49,50,55)        -20.5845         estimate D2E/DX2                !
 ! D151  D(49,50,51,52)         42.8135         estimate D2E/DX2                !
 ! D152  D(49,50,51,53)       -141.44           estimate D2E/DX2                !
 ! D153  D(54,50,51,52)        -76.073          estimate D2E/DX2                !
 ! D154  D(54,50,51,53)         99.6735         estimate D2E/DX2                !
 ! D155  D(55,50,51,52)        166.2163         estimate D2E/DX2                !
 ! D156  D(55,50,51,53)        -18.0372         estimate D2E/DX2                !
 ! D157  D(50,51,52,66)         51.7516         estimate D2E/DX2                !
 ! D158  D(53,51,52,66)       -123.7072         estimate D2E/DX2                !
 ! D159  D(50,51,53,57)          0.2397         estimate D2E/DX2                !
 ! D160  D(50,51,53,58)       -166.2998         estimate D2E/DX2                !
 ! D161  D(52,51,53,57)        175.8367         estimate D2E/DX2                !
 ! D162  D(52,51,53,58)          9.2972         estimate D2E/DX2                !
 ! D163  D(51,52,66,20)       -151.8269         estimate D2E/DX2                !
 ! D164  D(51,52,66,44)         27.7179         estimate D2E/DX2                !
 ! D165  D(51,52,66,48)        -66.4926         estimate D2E/DX2                !
 ! D166  D(51,52,66,73)        111.7176         estimate D2E/DX2                !
 ! D167  D(51,53,58,59)       -142.5954         estimate D2E/DX2                !
 ! D168  D(51,53,58,60)        -22.8222         estimate D2E/DX2                !
 ! D169  D(51,53,58,61)         96.1494         estimate D2E/DX2                !
 ! D170  D(57,53,58,59)         50.6832         estimate D2E/DX2                !
 ! D171  D(57,53,58,60)        170.4565         estimate D2E/DX2                !
 ! D172  D(57,53,58,61)        -70.572          estimate D2E/DX2                !
 ! D173  D(13,66,73,74)       -141.2752         estimate D2E/DX2                !
 ! D174  D(20,66,73,74)        -44.4366         estimate D2E/DX2                !
 ! D175  D(44,66,73,74)        127.4008         estimate D2E/DX2                !
 ! D176  D(52,66,73,74)         44.2818         estimate D2E/DX2                !
 ! D177  D(68,67,70,71)         95.89           estimate D2E/DX2                !
 ! D178  D(68,67,70,72)       -144.11           estimate D2E/DX2                !
 ! D179  D(68,67,70,74)        -24.11           estimate D2E/DX2                !
 ! D180  D(69,67,70,71)        -24.11           estimate D2E/DX2                !
 ! D181  D(69,67,70,72)         95.89           estimate D2E/DX2                !
 ! D182  D(69,67,70,74)       -144.11           estimate D2E/DX2                !
 ! D183  D(78,67,70,71)       -144.11           estimate D2E/DX2                !
 ! D184  D(78,67,70,72)        -24.11           estimate D2E/DX2                !
 ! D185  D(78,67,70,74)         95.89           estimate D2E/DX2                !
 ! D186  D(68,67,78,79)        131.5            estimate D2E/DX2                !
 ! D187  D(68,67,78,80)       -108.5            estimate D2E/DX2                !
 ! D188  D(68,67,78,81)         11.5            estimate D2E/DX2                !
 ! D189  D(69,67,78,79)       -108.5            estimate D2E/DX2                !
 ! D190  D(69,67,78,80)         11.5            estimate D2E/DX2                !
 ! D191  D(69,67,78,81)        131.5            estimate D2E/DX2                !
 ! D192  D(70,67,78,79)         11.5            estimate D2E/DX2                !
 ! D193  D(70,67,78,80)        131.5            estimate D2E/DX2                !
 ! D194  D(70,67,78,81)       -108.5            estimate D2E/DX2                !
 ! D195  D(67,70,74,73)        171.87           estimate D2E/DX2                !
 ! D196  D(67,70,74,75)         -8.0784         estimate D2E/DX2                !
 ! D197  D(71,70,74,73)         51.87           estimate D2E/DX2                !
 ! D198  D(71,70,74,75)       -128.0784         estimate D2E/DX2                !
 ! D199  D(72,70,74,73)        -68.13           estimate D2E/DX2                !
 ! D200  D(72,70,74,75)        111.9216         estimate D2E/DX2                !
 ! D201  D(66,73,74,70)       -132.0561         estimate D2E/DX2                !
 ! D202  D(66,73,74,75)         47.8998         estimate D2E/DX2                !
 ! D203  D(70,74,75,76)         -0.0556         estimate D2E/DX2                !
 ! D204  D(70,74,75,77)        179.9444         estimate D2E/DX2                !
 ! D205  D(73,74,75,76)        180.0            estimate D2E/DX2                !
 ! D206  D(73,74,75,77)          0.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    467 maximum allowed number of steps=    486.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.140109   -1.069406    0.215040
      2          6           0        5.842238   -0.065609   -0.725890
      3          6           0        5.267168    1.368276   -0.614507
      4          6           0        3.789593    1.398692   -0.998949
      5          8           0        3.397104    0.862384   -2.090010
      6          8           0        2.945323    1.957535   -0.130121
      7          6           0        2.066426   -4.388459   -2.827982
      8          6           0        0.738059   -4.066995   -3.544303
      9          6           0       -0.030236   -2.944049   -2.897907
     10          6           0        0.174825   -2.194238   -1.749455
     11          7           0       -1.206732   -2.417907   -3.458935
     12          6           0       -1.658379   -1.393385   -2.663161
     13          7           0       -0.841990   -1.231830   -1.612386
     14          6           0       -4.884953   -3.775359    1.610512
     15          6           0       -5.230070   -2.397899    2.216010
     16          6           0       -4.240520   -1.337339    1.814965
     17          6           0       -3.295469   -1.289412    0.800238
     18          7           0       -4.102167   -0.112099    2.486060
     19          6           0       -3.100298    0.612980    1.880273
     20          7           0       -2.590913   -0.077816    0.853674
     21          1           0        4.071535   -1.145455   -0.021621
     22          1           0        5.238896   -0.757218    1.264482
     23          1           0        5.582372   -2.070240    0.118087
     24          1           0        6.917844   -0.037902   -0.500205
     25          1           0        5.732064   -0.400274   -1.764660
     26          1           0        5.380974    1.763311    0.401634
     27          1           0        5.816199    2.029904   -1.299526
     28          1           0        2.730824   -3.516446   -2.818987
     29          1           0        2.584890   -5.204891   -3.342833
     30          1           0        1.893438   -4.701547   -1.790683
     31          1           0        0.951750   -3.802188   -4.590852
     32          1           0        0.112894   -4.972701   -3.573956
     33          1           0        0.982848   -2.258194   -1.040146
     34          1           0       -1.633726   -2.727216   -4.322867
     35          1           0       -2.520609   -0.783516   -2.876570
     36          1           0       -4.889768   -3.739810    0.514318
     37          1           0       -3.896336   -4.117673    1.939487
     38          1           0       -5.623563   -4.522887    1.920597
     39          1           0       -5.259501   -2.479562    3.312684
     40          1           0       -6.242846   -2.106261    1.900255
     41          1           0       -3.070339   -2.032690    0.053511
     42          1           0       -4.641243    0.182872    3.290408
     43          1           0       -2.758313    1.582926    2.203301
     44          8           0        0.826964    1.194963   -1.144619
     45          1           0        1.276886    0.820125   -1.935455
     46          1           0        1.670404    1.620496   -0.618382
     47          6           0       -2.802649    2.551654   -1.658546
     48          8           0       -2.177211    1.448895   -1.630137
     49          7           0       -2.193018    3.737693   -1.365949
     50          6           0       -0.750850    3.862369   -1.120888
     51          6           0       -0.325856    3.414851    0.284970
     52          8           0       -0.817498    2.350081    0.791733
     53          7           0        0.632872    4.143557    0.887858
     54          1           0       -0.209170    3.187713   -1.797192
     55          1           0       -0.448147    4.893786   -1.327615
     56          1           0       -2.754487    4.580861   -1.360796
     57          1           0        1.014848    4.940498    0.388816
     58          6           0        1.363202    3.702025    2.092765
     59          1           0        1.542086    4.559639    2.748998
     60          1           0        0.757717    2.960055    2.616761
     61          1           0        2.310762    3.244604    1.784821
     62          6           0       -4.267995    2.609019   -2.045028
     63          1           0       -4.371322    2.330195   -3.100480
     64          1           0       -4.823982    1.874878   -1.453587
     65          1           0       -4.713304    3.598747   -1.902550
     66         30           0       -0.804267    0.450709   -0.254064
     67          6           0        3.402691   -1.117682    3.610184
     68          1           0        2.663202   -0.969094    4.369117
     69          1           0        4.218880   -0.444686    3.770844
     70          6           0        2.780327   -0.848951    2.227416
     71          1           0        2.991313    0.157224    1.930775
     72          1           0        3.196203   -1.526565    1.511325
     73          8           0        0.656553   -0.622978    1.077133
     74          6           0        1.255754   -1.053104    2.302225
     75          7           0        0.392639   -1.583686    3.367315
     76          1           0        0.676466   -1.916996    4.266396
     77          1           0       -0.601742   -1.687176    3.345064
     78          6           0        3.914662   -2.568880    3.669427
     79          1           0        3.904755   -2.991003    2.686262
     80          1           0        4.913887   -2.579235    4.051973
     81          1           0        3.281064   -3.144701    4.311209
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0986412      0.0732108      0.0665063
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4764.4053816914 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32870 LenP2D=  118100.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.90131487     A.U. after   16 cycles
            NFock= 16  Conv=0.88D-08     -V/T= 1.9785

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.22444 -19.21874 -19.20953 -19.16545 -19.14152
 Alpha  occ. eigenvalues --  -19.13430 -14.49711 -14.47934 -14.47790 -14.47038
 Alpha  occ. eigenvalues --  -14.46878 -14.44233 -14.42602 -10.43330 -10.42323
 Alpha  occ. eigenvalues --  -10.41549 -10.36086 -10.34586 -10.34053 -10.34043
 Alpha  occ. eigenvalues --  -10.33409 -10.32177 -10.31111 -10.29903 -10.29609
 Alpha  occ. eigenvalues --  -10.29604 -10.29248 -10.28041 -10.27599 -10.26871
 Alpha  occ. eigenvalues --  -10.25741 -10.24915 -10.23793 -10.22611 -10.22412
 Alpha  occ. eigenvalues --  -10.22307  -1.15705  -1.14321  -1.13286  -1.11509
 Alpha  occ. eigenvalues --   -1.08132  -1.06034  -1.04201  -1.03230  -1.03090
 Alpha  occ. eigenvalues --   -0.99146  -0.99078  -0.98076  -0.97313  -0.89718
 Alpha  occ. eigenvalues --   -0.88476  -0.87794  -0.87677  -0.83275  -0.83022
 Alpha  occ. eigenvalues --   -0.82889  -0.81255  -0.79191  -0.78580  -0.74459
 Alpha  occ. eigenvalues --   -0.74065  -0.73152  -0.72233  -0.71532  -0.71361
 Alpha  occ. eigenvalues --   -0.71244  -0.69771  -0.69169  -0.68161  -0.67332
 Alpha  occ. eigenvalues --   -0.65627  -0.65370  -0.64797  -0.64743  -0.64288
 Alpha  occ. eigenvalues --   -0.64186  -0.63834  -0.63469  -0.62681  -0.62626
 Alpha  occ. eigenvalues --   -0.61034  -0.59675  -0.57380  -0.57292  -0.56558
 Alpha  occ. eigenvalues --   -0.56378  -0.56143  -0.55539  -0.54742  -0.54614
 Alpha  occ. eigenvalues --   -0.54520  -0.54401  -0.53814  -0.53557  -0.53022
 Alpha  occ. eigenvalues --   -0.52682  -0.52484  -0.52395  -0.51983  -0.51819
 Alpha  occ. eigenvalues --   -0.51439  -0.50708  -0.50560  -0.50400  -0.50121
 Alpha  occ. eigenvalues --   -0.49654  -0.48933  -0.48670  -0.48193  -0.47162
 Alpha  occ. eigenvalues --   -0.46894  -0.46651  -0.46273  -0.45818  -0.45570
 Alpha  occ. eigenvalues --   -0.45233  -0.45009  -0.44853  -0.44641  -0.43963
 Alpha  occ. eigenvalues --   -0.43122  -0.43043  -0.42786  -0.42549  -0.42051
 Alpha  occ. eigenvalues --   -0.41819  -0.41108  -0.40283  -0.39674  -0.39066
 Alpha  occ. eigenvalues --   -0.38549  -0.38166  -0.37647  -0.37505  -0.37439
 Alpha  occ. eigenvalues --   -0.36436  -0.35960  -0.35651  -0.35176  -0.33899
 Alpha  occ. eigenvalues --   -0.33698  -0.31972  -0.29574  -0.29506  -0.27765
 Alpha virt. eigenvalues --   -0.13367  -0.11078  -0.10056  -0.09386  -0.08038
 Alpha virt. eigenvalues --   -0.05738  -0.04622  -0.04030  -0.03802  -0.02575
 Alpha virt. eigenvalues --   -0.02397  -0.01845  -0.01581  -0.00273   0.00034
 Alpha virt. eigenvalues --    0.00454   0.01005   0.02216   0.02845   0.03022
 Alpha virt. eigenvalues --    0.03297   0.03848   0.04412   0.04861   0.05279
 Alpha virt. eigenvalues --    0.05449   0.06060   0.06191   0.06428   0.06635
 Alpha virt. eigenvalues --    0.06882   0.07497   0.07737   0.07953   0.08016
 Alpha virt. eigenvalues --    0.08498   0.08797   0.09347   0.09834   0.09901
 Alpha virt. eigenvalues --    0.09955   0.10532   0.10742   0.10788   0.11219
 Alpha virt. eigenvalues --    0.11612   0.11702   0.11881   0.12192   0.12395
 Alpha virt. eigenvalues --    0.12810   0.12916   0.13019   0.13053   0.13340
 Alpha virt. eigenvalues --    0.13481   0.13910   0.14157   0.14350   0.14542
 Alpha virt. eigenvalues --    0.14837   0.15137   0.15412   0.15736   0.15990
 Alpha virt. eigenvalues --    0.16469   0.16846   0.17031   0.17599   0.17957
 Alpha virt. eigenvalues --    0.18467   0.18686   0.18797   0.19274   0.19643
 Alpha virt. eigenvalues --    0.19896   0.20201   0.20640   0.20851   0.21161
 Alpha virt. eigenvalues --    0.21364   0.21536   0.21984   0.22091   0.22536
 Alpha virt. eigenvalues --    0.22692   0.23007   0.23102   0.23370   0.23617
 Alpha virt. eigenvalues --    0.23996   0.24145   0.24547   0.24721   0.24940
 Alpha virt. eigenvalues --    0.25396   0.25580   0.25849   0.26243   0.26791
 Alpha virt. eigenvalues --    0.27300   0.27585   0.27793   0.27928   0.28530
 Alpha virt. eigenvalues --    0.28668   0.29235   0.29680   0.30392   0.30485
 Alpha virt. eigenvalues --    0.31481   0.31740   0.32529   0.32774   0.32997
 Alpha virt. eigenvalues --    0.33349   0.34160   0.34490   0.34809   0.35461
 Alpha virt. eigenvalues --    0.35716   0.36020   0.36270   0.36625   0.36836
 Alpha virt. eigenvalues --    0.37288   0.37903   0.37983   0.38248   0.38501
 Alpha virt. eigenvalues --    0.38707   0.39037   0.39346   0.39783   0.40002
 Alpha virt. eigenvalues --    0.40535   0.40882   0.41338   0.41852   0.42666
 Alpha virt. eigenvalues --    0.42881   0.43106   0.43335   0.43639   0.44128
 Alpha virt. eigenvalues --    0.45142   0.45248   0.45449   0.45506   0.46468
 Alpha virt. eigenvalues --    0.46995   0.47326   0.48751   0.48993   0.49236
 Alpha virt. eigenvalues --    0.50124   0.51002   0.51672   0.52281   0.53184
 Alpha virt. eigenvalues --    0.53293   0.53714   0.55057   0.55681   0.56238
 Alpha virt. eigenvalues --    0.57895   0.59055   0.59575   0.62069   0.65177
 Alpha virt. eigenvalues --    0.65756   0.66423   0.68391   0.69367   0.71139
 Alpha virt. eigenvalues --    0.71688   0.72237   0.73265   0.74428   0.75070
 Alpha virt. eigenvalues --    0.75751   0.76501   0.77396   0.77707   0.79737
 Alpha virt. eigenvalues --    0.80114   0.81080   0.82189   0.83657   0.83877
 Alpha virt. eigenvalues --    0.84813   0.85871   0.86593   0.87615   0.88322
 Alpha virt. eigenvalues --    0.89784   0.90292   0.90838   0.91259   0.92133
 Alpha virt. eigenvalues --    0.92627   0.94291   0.95465   0.95688   0.96716
 Alpha virt. eigenvalues --    0.97641   0.98416   0.99025   0.99367   0.99724
 Alpha virt. eigenvalues --    1.00089   1.00801   1.01202   1.01716   1.02218
 Alpha virt. eigenvalues --    1.02780   1.03175   1.03942   1.04338   1.04408
 Alpha virt. eigenvalues --    1.05102   1.05851   1.06252   1.06377   1.06585
 Alpha virt. eigenvalues --    1.06859   1.07450   1.07779   1.08281   1.08552
 Alpha virt. eigenvalues --    1.09098   1.09886   1.10114   1.11316   1.11575
 Alpha virt. eigenvalues --    1.12132   1.12594   1.13183   1.14022   1.15073
 Alpha virt. eigenvalues --    1.15123   1.16790   1.17284   1.18063   1.18533
 Alpha virt. eigenvalues --    1.19552   1.20397   1.20726   1.21296   1.22117
 Alpha virt. eigenvalues --    1.22673   1.23940   1.24491   1.25970   1.28191
 Alpha virt. eigenvalues --    1.30558   1.32041   1.32884   1.34478   1.37144
 Alpha virt. eigenvalues --    1.38143   1.38504   1.45051   1.45346   1.47017
 Alpha virt. eigenvalues --    1.47956   1.49328   1.50929   1.52711   1.53385
 Alpha virt. eigenvalues --    1.55053   1.55308   1.58307   1.63791   1.66536
 Alpha virt. eigenvalues --    1.67390   1.74791   1.78311   1.84879   1.87871
 Alpha virt. eigenvalues --    1.92114   1.92788   2.01804   2.06367   9.48379
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.617835
     2  C   -0.335533
     3  C   -0.407157
     4  C    0.236538
     5  O   -0.417571
     6  O   -0.542117
     7  C   -0.620626
     8  C   -0.419517
     9  C    0.342087
    10  C   -0.329814
    11  N   -0.395744
    12  C   -0.125666
    13  N   -0.269930
    14  C   -0.613698
    15  C   -0.422214
    16  C    0.324572
    17  C   -0.327400
    18  N   -0.399273
    19  C   -0.139721
    20  N   -0.238716
    21  H    0.211528
    22  H    0.187834
    23  H    0.193447
    24  H    0.183184
    25  H    0.214847
    26  H    0.185776
    27  H    0.203853
    28  H    0.225494
    29  H    0.216611
    30  H    0.199088
    31  H    0.217062
    32  H    0.214733
    33  H    0.284523
    34  H    0.327871
    35  H    0.279969
    36  H    0.204413
    37  H    0.207625
    38  H    0.222496
    39  H    0.205336
    40  H    0.228944
    41  H    0.275548
    42  H    0.330142
    43  H    0.292815
    44  O   -0.870448
    45  H    0.425466
    46  H    0.443200
    47  C    0.394835
    48  O   -0.370157
    49  N   -0.350058
    50  C   -0.467917
    51  C    0.440804
    52  O   -0.429966
    53  N   -0.345667
    54  H    0.331687
    55  H    0.218154
    56  H    0.322904
    57  H    0.323016
    58  C   -0.576133
    59  H    0.214510
    60  H    0.244989
    61  H    0.301577
    62  C   -0.714206
    63  H    0.255171
    64  H    0.254211
    65  H    0.214881
    66  Zn   1.019746
    67  C   -0.387690
    68  H    0.180644
    69  H    0.227527
    70  C   -0.357673
    71  H    0.302931
    72  H    0.246950
    73  O   -0.467620
    74  C    0.341880
    75  N   -0.646178
    76  H    0.329705
    77  H    0.352033
    78  C   -0.629125
    79  H    0.206074
    80  H    0.228551
    81  H    0.197590
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.025027
     2  C    0.062498
     3  C   -0.017528
     4  C    0.236538
     5  O   -0.417571
     6  O   -0.542117
     7  C    0.020567
     8  C    0.012278
     9  C    0.342087
    10  C   -0.045290
    11  N   -0.067873
    12  C    0.154303
    13  N   -0.269930
    14  C    0.020836
    15  C    0.012067
    16  C    0.324572
    17  C   -0.051853
    18  N   -0.069131
    19  C    0.153094
    20  N   -0.238716
    44  O   -0.001783
    47  C    0.394835
    48  O   -0.370157
    49  N   -0.027154
    50  C    0.081924
    51  C    0.440804
    52  O   -0.429966
    53  N   -0.022651
    58  C    0.184943
    62  C    0.010057
    66  Zn   1.019746
    67  C    0.020481
    70  C    0.192208
    73  O   -0.467620
    74  C    0.341880
    75  N    0.035560
    78  C    0.003089
 Electronic spatial extent (au):  <R**2>=          20050.3478
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -12.5983    Y=              0.9032    Z=              4.7504  Tot=             13.4944
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -162.1902   YY=           -146.0922   ZZ=           -161.6010
   XY=            -10.4967   XZ=             10.8440   YZ=              2.5182
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -5.5624   YY=             10.5356   ZZ=             -4.9732
   XY=            -10.4967   XZ=             10.8440   YZ=              2.5182
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -248.2960  YYY=            234.2119  ZZZ=             32.9096  XYY=            -83.6744
  XXY=              4.9866  XXZ=            104.1435  XZZ=           -130.2139  YZZ=            -93.3478
  YYZ=            -76.7128  XYZ=             42.7798
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -11049.9769 YYYY=          -6249.7153 ZZZZ=          -4956.3091 XXXY=            -10.5416
 XXXZ=           -205.8978 YYYX=           -116.1244 YYYZ=             50.9504 ZZZX=            119.9118
 ZZZY=            170.5246 XXYY=          -2928.7655 XXZZ=          -2587.2198 YYZZ=          -1816.0818
 XXYZ=           -154.7467 YYXZ=             93.7047 ZZXY=              0.4174
 N-N= 4.764405381691D+03 E-N=-1.379230998524D+04  KE= 1.842509861127D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32870 LenP2D=  118100.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000222770    0.000041472    0.000266710
      3        6          -0.000316154   -0.000447654    0.000182232
      4        6           0.003877080    0.001585213   -0.003274830
      5        8          -0.000519890   -0.000701175    0.001537876
      6        8          -0.002150583   -0.000098099    0.001417774
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000042906    0.000020752   -0.000086963
      9        6           0.000459068    0.000775479   -0.000545875
     10        6          -0.001282023   -0.000099235   -0.001130198
     11        7           0.000233953   -0.000033620    0.000245318
     12        6           0.000621363    0.001140715   -0.000613226
     13        7          -0.000637964   -0.002301552    0.001917060
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000139221    0.000009839    0.000293437
     16        6          -0.000785228   -0.000039591    0.001173148
     17        6          -0.001467870   -0.001185655    0.001378138
     18        7          -0.000546844    0.000520372   -0.000473910
     19        6          -0.000878353    0.001756711   -0.001037505
     20        7          -0.003226949   -0.001472725   -0.003450913
     21        1          -0.004639843    0.001504962    0.004525925
     22        1          -0.001536691    0.000212572    0.001353461
     23        1          -0.000544723   -0.000081215    0.000175230
     24        1          -0.000062105   -0.000189467   -0.000049945
     25        1           0.000032308   -0.000024545   -0.000079786
     26        1          -0.000046085    0.000073416   -0.000072211
     27        1          -0.000089297   -0.000146405   -0.000045092
     28        1          -0.000000501    0.000075211    0.000036646
     29        1          -0.000012825   -0.000036338    0.000028081
     30        1           0.000092976    0.000005341    0.000018168
     31        1          -0.000047347    0.000003036    0.000032172
     32        1          -0.000024707   -0.000047941   -0.000024578
     33        1           0.000835416    0.000958308   -0.000485862
     34        1           0.000054295    0.000093202   -0.000046322
     35        1          -0.000088471   -0.000033644   -0.000066334
     36        1          -0.000028343   -0.000013153   -0.000077055
     37        1           0.000021055    0.000132967    0.000190775
     38        1           0.000091582    0.000035290    0.000016811
     39        1           0.000005838    0.000000294   -0.000092417
     40        1           0.000019454    0.000014193   -0.000043667
     41        1          -0.000660553    0.000036830   -0.000757542
     42        1           0.000296271    0.000321022    0.000244438
     43        1           0.000073370    0.000096247    0.000248660
     44        8          -0.003357683    0.007801011    0.005041734
     45        1           0.000709816   -0.002069621   -0.000372958
     46        1          -0.000625981   -0.003104832   -0.004416407
     47        6          -0.000661531   -0.000478820   -0.000066944
     48        8           0.004677852    0.003095100    0.004550081
     49        7           0.000014179    0.000382399   -0.000217357
     50        6           0.000018445   -0.000174318    0.000012280
     51        6          -0.000326363   -0.000559094    0.000887428
     52        8           0.000790862    0.003440252   -0.004850968
     53        7          -0.000302973   -0.000141072   -0.000604956
     54        1          -0.000034144   -0.000176519   -0.000012960
     55        1          -0.000049185    0.000043370   -0.000131443
     56        1          -0.000045124   -0.000014987    0.000042759
     57        1          -0.000074844   -0.000035807    0.000065281
     58        6          -0.000315266    0.000099948    0.000265476
     59        1           0.000109368    0.000128570   -0.000043173
     60        1           0.000257798    0.000035027    0.000162076
     61        1           0.000018083   -0.000496927    0.000469063
     62        6           0.000179257   -0.000010412   -0.000060599
     63        1           0.000014423    0.000030474   -0.000005210
     64        1           0.000063077   -0.000003223    0.000010376
     65        1           0.000046970    0.000035904    0.000016957
     66       30          -0.000301877   -0.010331314    0.001436142
     67        6          -0.007044690   -0.015733705    0.019855934
     68        1           0.006967322    0.008572635   -0.016282865
     69        1          -0.010911060    0.012351478   -0.005631071
     70        6           0.030604403   -0.012352568   -0.056441612
     71        1           0.006635173    0.015955633    0.012768460
     72        1           0.003651022   -0.004986962    0.010353546
     73        8          -0.027284036   -0.043610837   -0.100884300
     74        6           0.087273643    0.027653450    0.080277430
     75        7          -0.052358714    0.024401812    0.040362545
     76        1          -0.028062207   -0.001848074   -0.008874205
     77        1           0.014741549    0.010563747    0.027847329
     78        6           0.003491164    0.014237089   -0.009083663
     79        1          -0.003047702   -0.011404237    0.013459879
     80        1          -0.015830078   -0.007123578   -0.006501810
     81        1           0.007211641   -0.016254746   -0.009241919
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.100884300 RMS     0.013254947

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.111342451 RMS     0.009739335
 Search for a local minimum.
 Step number   1 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00237
     Eigenvalues ---    0.00237   0.00237   0.00244   0.00255   0.00396
     Eigenvalues ---    0.00524   0.00547   0.00567   0.00668   0.00679
     Eigenvalues ---    0.00701   0.00745   0.00766   0.00766   0.01043
     Eigenvalues ---    0.01050   0.01185   0.01274   0.01284   0.01295
     Eigenvalues ---    0.01335   0.01363   0.01374   0.01462   0.01559
     Eigenvalues ---    0.01608   0.01658   0.01814   0.01827   0.01914
     Eigenvalues ---    0.01924   0.02006   0.02107   0.02133   0.02206
     Eigenvalues ---    0.02269   0.02276   0.02391   0.02397   0.02822
     Eigenvalues ---    0.02881   0.03197   0.03445   0.03840   0.03945
     Eigenvalues ---    0.04071   0.04086   0.04356   0.04555   0.04792
     Eigenvalues ---    0.04896   0.05084   0.05269   0.05378   0.05393
     Eigenvalues ---    0.05397   0.05410   0.05418   0.05448   0.05471
     Eigenvalues ---    0.05512   0.05532   0.05720   0.05720   0.06231
     Eigenvalues ---    0.06427   0.06570   0.06831   0.06917   0.07414
     Eigenvalues ---    0.07485   0.07492   0.07645   0.07655   0.07782
     Eigenvalues ---    0.08089   0.08275   0.08669   0.08759   0.09077
     Eigenvalues ---    0.09303   0.09464   0.09491   0.09569   0.09716
     Eigenvalues ---    0.10007   0.10387   0.10956   0.11701   0.11917
     Eigenvalues ---    0.12096   0.12376   0.12440   0.12803   0.12937
     Eigenvalues ---    0.13442   0.13578   0.13877   0.14274   0.14539
     Eigenvalues ---    0.15688   0.15743   0.15978   0.15987   0.15987
     Eigenvalues ---    0.15991   0.15991   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.19010
     Eigenvalues ---    0.20041   0.20260   0.21769   0.21946   0.21948
     Eigenvalues ---    0.21968   0.21983   0.22066   0.22238   0.22442
     Eigenvalues ---    0.22722   0.22768   0.23450   0.23487   0.24566
     Eigenvalues ---    0.24777   0.24799   0.24949   0.24974   0.24998
     Eigenvalues ---    0.24998   0.25000   0.25000   0.27723   0.27983
     Eigenvalues ---    0.28047   0.28161   0.28216   0.28519   0.28519
     Eigenvalues ---    0.28519   0.29509   0.30702   0.31539   0.31725
     Eigenvalues ---    0.33581   0.33629   0.33659   0.33671   0.33751
     Eigenvalues ---    0.33755   0.33761   0.33850   0.33886   0.33989
     Eigenvalues ---    0.34004   0.34028   0.34041   0.34049   0.34068
     Eigenvalues ---    0.34092   0.34093   0.34111   0.34165   0.34168
     Eigenvalues ---    0.34285   0.34286   0.34287   0.34300   0.34414
     Eigenvalues ---    0.34589   0.34623   0.34970   0.35740   0.36236
     Eigenvalues ---    0.36303   0.36313   0.36349   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.39109   0.39541   0.40989   0.42343   0.42552
     Eigenvalues ---    0.45158   0.45225   0.45471   0.45560   0.45603
     Eigenvalues ---    0.45620   0.47688   0.47688   0.48693   0.48929
     Eigenvalues ---    0.49153   0.49329   0.54883   0.55342   0.55726
     Eigenvalues ---    0.56671   0.70756   0.71105   0.745641000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.16378588D-01 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.580
 Iteration  1 RMS(Cart)=  0.29434284 RMS(Int)=  0.00711109
 Iteration  2 RMS(Cart)=  0.09119687 RMS(Int)=  0.00062582
 Iteration  3 RMS(Cart)=  0.00227403 RMS(Int)=  0.00032693
 Iteration  4 RMS(Cart)=  0.00000304 RMS(Int)=  0.00032693
 Iteration  5 RMS(Cart)=  0.00000077 RMS(Int)=  0.00032693
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63687  -0.00419   0.00000   0.00000   0.00000  -9.63687
    Y1       -2.07506   0.00120   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32600  -0.00057   0.00000   0.00000   0.00000  -0.32600
    X7       -3.78565   0.00290   0.00000   0.00000   0.00000  -3.78565
    Y7       -8.02400   0.00165   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71704  -0.00449   0.00000   0.00000   0.00000   5.71704
   X14        9.40212   0.00513   0.00000   0.00000   0.00000   9.40212
   Y14       -7.00579  -0.00247   0.00000   0.00000   0.00000  -7.00579
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    A4        1.88928   0.00436   0.00000   0.00988   0.00982   1.89910
    A5        1.88593   0.00207   0.00000   0.00312   0.00305   1.88898
    A6        1.88263   0.00043   0.00000   0.00141   0.00142   1.88405
    A7        1.97037   0.00509   0.00000   0.00630   0.00639   1.97676
    A8        1.91352   0.00062   0.00000   0.00416   0.00408   1.91761
    A9        1.91022  -0.00374   0.00000  -0.00801  -0.00800   1.90222
   A10        1.90197  -0.00201   0.00000  -0.00172  -0.00177   1.90019
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   A13        1.93861   0.00134   0.00000   0.00163   0.00184   1.94045
   A14        1.94092   0.00500   0.00000   0.01165   0.01163   1.95255
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   A16        1.90356  -0.00292   0.00000  -0.00468  -0.00477   1.89879
   A17        1.89061   0.00214   0.00000   0.00405   0.00395   1.89456
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   A31        1.90122  -0.00396   0.00000  -0.00877  -0.00855   1.89266
   A32        1.90706  -0.00154   0.00000  -0.00210  -0.00213   1.90493
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   A52        1.94162   0.00002   0.00000   0.00006   0.00003   1.94164
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   A142       2.22067  -0.01228   0.00000  -0.02578  -0.02579   2.19488
   A143       2.22067  -0.02202   0.00000  -0.04623  -0.04623   2.17444
   A144       1.84185   0.03430   0.00000   0.07201   0.07201   1.91386
   A145       1.91063   0.00665   0.00000   0.01410   0.01399   1.92462
   A146       1.91063   0.00603   0.00000   0.01243   0.01234   1.92297
   A147       1.91063   0.00785   0.00000   0.01658   0.01646   1.92709
   A148       1.91063  -0.00652   0.00000  -0.01387  -0.01396   1.89668
   A149       1.91063  -0.00677   0.00000  -0.01374  -0.01387   1.89676
   A150       1.91063  -0.00724   0.00000  -0.01550  -0.01560   1.89503
   A151       2.90746  -0.01021   0.00000  -0.02651  -0.02654   2.88092
   A152       3.22082   0.00498   0.00000   0.00987   0.00992   3.23074
   A153       3.28280   0.00237   0.00000   0.00888   0.00870   3.29150
   A154       3.10215   0.00710   0.00000   0.02231   0.02205   3.12421
   A155       3.07113  -0.00051   0.00000   0.00205   0.00211   3.07324
   A156       3.30088   0.00166   0.00000   0.00760   0.00760   3.30848
   A157       3.11098   0.00100   0.00000   0.00640   0.00632   3.11730
   A158       3.11417   0.01705   0.00000   0.05152   0.05175   3.16592
    D1        1.06029   0.00064   0.00000   0.00207   0.00205   1.06234
    D2       -3.09888   0.00198   0.00000   0.00713   0.00713  -3.09176
    D3       -1.04536   0.00108   0.00000   0.00522   0.00519  -1.04018
    D4       -1.03874  -0.00026   0.00000  -0.00098  -0.00094  -1.03968
    D5        1.08527   0.00108   0.00000   0.00408   0.00413   1.08941
    D6        3.13879   0.00018   0.00000   0.00217   0.00219   3.14099
    D7       -3.12865  -0.00089   0.00000  -0.00312  -0.00314  -3.13179
    D8       -1.00464   0.00045   0.00000   0.00194   0.00193  -1.00271
    D9        1.04888  -0.00045   0.00000   0.00003  -0.00001   1.04887
   D10       -1.06909   0.00311   0.00000   0.01150   0.01142  -1.05767
   D11        1.05444   0.00377   0.00000   0.01472   0.01473   1.06916
   D12        3.13141   0.00338   0.00000   0.01373   0.01366  -3.13811
   D13        3.08358   0.00034   0.00000   0.00320   0.00316   3.08674
   D14       -1.07608   0.00099   0.00000   0.00642   0.00646  -1.06962
   D15        1.00090   0.00060   0.00000   0.00543   0.00540   1.00630
   D16        1.04840   0.00101   0.00000   0.00451   0.00448   1.05287
   D17       -3.11126   0.00167   0.00000   0.00773   0.00778  -3.10348
   D18       -1.03428   0.00128   0.00000   0.00674   0.00672  -1.02756
   D19       -0.87414   0.00809   0.00000   0.02799   0.02803  -0.84611
   D20        2.22527   0.00949   0.00000   0.03333   0.03339   2.25866
   D21       -3.01935   0.00291   0.00000   0.01544   0.01543  -3.00393
   D22        0.08006   0.00431   0.00000   0.02078   0.02079   0.10084
   D23        1.21645   0.00305   0.00000   0.01565   0.01567   1.23211
   D24       -1.96733   0.00445   0.00000   0.02099   0.02103  -1.94630
   D25        2.94017   0.00194   0.00000   0.00649   0.00669   2.94686
   D26       -0.15692   0.00036   0.00000   0.00074   0.00093  -0.15599
   D27       -2.95463  -0.00371   0.00000  -0.01378  -0.01397  -2.96860
   D28        0.14375  -0.00252   0.00000  -0.00866  -0.00877   0.13497
   D29        0.02770   0.00639   0.00000   0.02654   0.02655   0.05425
   D30       -0.12253   0.00686   0.00000   0.02646   0.02615  -0.09638
   D31        2.38387   0.00540   0.00000   0.02780   0.02775   2.41163
   D32       -1.04582   0.00057   0.00000   0.00225   0.00211  -1.04371
   D33        1.07738   0.00050   0.00000   0.00159   0.00145   1.07883
   D34        3.09976  -0.00105   0.00000  -0.00378  -0.00384   3.09592
   D35       -3.13464   0.00056   0.00000   0.00220   0.00226  -3.13238
   D36       -1.01144   0.00048   0.00000   0.00155   0.00161  -1.00983
   D37        1.01094  -0.00106   0.00000  -0.00383  -0.00369   1.00725
   D38        1.06250   0.00056   0.00000   0.00221   0.00221   1.06471
   D39       -3.09748   0.00049   0.00000   0.00155   0.00156  -3.09593
   D40       -1.07510  -0.00106   0.00000  -0.00382  -0.00374  -1.07884
   D41       -0.07657  -0.00176   0.00000  -0.00675  -0.00661  -0.08318
   D42        3.04333  -0.00284   0.00000  -0.01077  -0.01060   3.03273
   D43       -2.19781  -0.00109   0.00000  -0.00477  -0.00472  -2.20253
   D44        0.92209  -0.00216   0.00000  -0.00879  -0.00870   0.91339
   D45        2.05794   0.00071   0.00000   0.00101   0.00099   2.05893
   D46       -1.10535  -0.00037   0.00000  -0.00301  -0.00299  -1.10834
   D47        3.11792  -0.00304   0.00000  -0.01134  -0.01122   3.10670
   D48        0.01057  -0.00018   0.00000  -0.00096  -0.00093   0.00964
   D49       -0.00473  -0.00200   0.00000  -0.00762  -0.00749  -0.01222
   D50       -3.11207   0.00086   0.00000   0.00277   0.00279  -3.10928
   D51       -3.11883   0.00245   0.00000   0.00972   0.00955  -3.10928
   D52       -0.00635   0.00085   0.00000   0.00333   0.00326  -0.00309
   D53        0.00639   0.00179   0.00000   0.00698   0.00688   0.01327
   D54        3.11887   0.00019   0.00000   0.00059   0.00060   3.11946
   D55        0.00133   0.00150   0.00000   0.00551   0.00542   0.00674
   D56       -2.90811   0.00439   0.00000   0.01561   0.01550  -2.89260
   D57        3.11162  -0.00105   0.00000  -0.00385  -0.00381   3.10781
   D58        0.20219   0.00185   0.00000   0.00626   0.00628   0.20847
   D59       -0.00591  -0.00094   0.00000  -0.00387  -0.00383  -0.00974
   D60        3.09493  -0.00123   0.00000  -0.00515  -0.00505   3.08988
   D61       -3.11828   0.00066   0.00000   0.00253   0.00247  -3.11581
   D62       -0.01744   0.00036   0.00000   0.00125   0.00125  -0.01619
   D63        0.00282  -0.00033   0.00000  -0.00094  -0.00092   0.00190
   D64        2.90884  -0.00115   0.00000  -0.00545  -0.00524   2.90361
   D65       -3.09788  -0.00003   0.00000   0.00034   0.00029  -3.09759
   D66       -0.19186  -0.00085   0.00000  -0.00417  -0.00402  -0.19588
   D67       -2.10391   0.00514   0.00000   0.00536   0.00540  -2.09850
   D68        1.06830   0.00413   0.00000  -0.00105  -0.00092   1.06738
   D69        2.70000  -0.00270   0.00000  -0.00759  -0.00727   2.69273
   D70       -0.41416  -0.01975   0.00000  -0.05911  -0.05902  -0.47318
   D71        1.31642   0.00714   0.00000   0.01378   0.01373   1.33015
   D72       -1.79456   0.00613   0.00000   0.00738   0.00741  -1.78715
   D73       -0.16286  -0.00071   0.00000   0.00083   0.00105  -0.16180
   D74        3.00616  -0.01775   0.00000  -0.05068  -0.05069   2.95547
   D75       -1.05880  -0.00075   0.00000  -0.00344  -0.00345  -1.06224
   D76        3.09884   0.00107   0.00000   0.00399   0.00396   3.10280
   D77        1.07469  -0.00033   0.00000  -0.00070  -0.00079   1.07390
   D78        1.04990  -0.00083   0.00000  -0.00370  -0.00360   1.04630
   D79       -1.07565   0.00099   0.00000   0.00373   0.00380  -1.07185
   D80       -3.09980  -0.00041   0.00000  -0.00097  -0.00095  -3.10074
   D81       -3.14081  -0.00072   0.00000  -0.00335  -0.00333   3.13905
   D82        1.01683   0.00109   0.00000   0.00409   0.00407   1.02091
   D83       -1.00732  -0.00030   0.00000  -0.00061  -0.00067  -1.00799
   D84        0.29553   0.00207   0.00000   0.00878   0.00875   0.30427
   D85       -2.83447   0.00383   0.00000   0.01763   0.01758  -2.81688
   D86        2.41815  -0.00082   0.00000  -0.00128  -0.00130   2.41685
   D87       -0.71184   0.00093   0.00000   0.00758   0.00753  -0.70430
   D88       -1.83055   0.00089   0.00000   0.00399   0.00402  -1.82653
   D89        1.32264   0.00264   0.00000   0.01285   0.01286   1.33550
   D90       -3.12288   0.00452   0.00000   0.02211   0.02208  -3.10080
   D91        0.00798   0.00041   0.00000   0.00227   0.00225   0.01023
   D92        0.00872   0.00302   0.00000   0.01450   0.01451   0.02322
   D93        3.13957  -0.00109   0.00000  -0.00534  -0.00532   3.13425
   D94        3.12504  -0.00424   0.00000  -0.02042  -0.02052   3.10452
   D95       -0.00250  -0.00168   0.00000  -0.00817  -0.00822  -0.01072
   D96       -0.00763  -0.00284   0.00000  -0.01352  -0.01355  -0.02118
   D97       -3.13516  -0.00028   0.00000  -0.00127  -0.00126  -3.13642
   D98       -0.00662  -0.00209   0.00000  -0.01017  -0.01017  -0.01678
   D99        2.96122  -0.00458   0.00000  -0.02279  -0.02273   2.93850
   D100      -3.13842   0.00165   0.00000   0.00791   0.00788  -3.13054
   D101      -0.17058  -0.00085   0.00000  -0.00471  -0.00468  -0.17526
   D102       0.00386   0.00166   0.00000   0.00781   0.00780   0.01167
   D103      -3.11011   0.00224   0.00000   0.01073   0.01078  -3.09933
   D104       3.13138  -0.00090   0.00000  -0.00445  -0.00450   3.12687
   D105       0.01740  -0.00032   0.00000  -0.00154  -0.00153   0.01587
   D106       0.00160   0.00024   0.00000   0.00132   0.00133   0.00293
   D107      -2.97024   0.00321   0.00000   0.01492   0.01510  -2.95514
   D108       3.11556  -0.00034   0.00000  -0.00159  -0.00165   3.11391
   D109       0.14372   0.00263   0.00000   0.01201   0.01212   0.15584
   D110       0.19601   0.00722   0.00000   0.03333   0.03304   0.22905
   D111       1.70514   0.00553   0.00000   0.02822   0.02778   1.73292
   D112      -3.10487   0.00556   0.00000   0.02572   0.02544  -3.07943
   D113      -1.40043   0.00019   0.00000   0.01147   0.01235  -1.38808
   D114       3.13269   0.00451   0.00000   0.01864   0.01837  -3.13213
   D115      -1.64137   0.00282   0.00000   0.01353   0.01311  -1.62826
   D116      -0.16819   0.00285   0.00000   0.01103   0.01077  -0.15742
   D117       1.53625  -0.00252   0.00000  -0.00321  -0.00232   1.53393
   D118       0.09332  -0.00609   0.00000  -0.02754  -0.02788   0.06544
   D119      -2.48951  -0.01171   0.00000  -0.04208  -0.04245  -2.53196
   D120       0.05118   0.00321   0.00000   0.01433   0.01438   0.06556
   D121      -1.46988   0.00569   0.00000   0.02023   0.02060  -1.44929
   D122      -2.93282   0.00478   0.00000   0.02216   0.02226  -2.91057
   D123       1.63157   0.01338   0.00000   0.04408   0.04367   1.67523
   D124      -2.40669   0.00018   0.00000   0.00110   0.00109  -2.40559
   D125       2.35543   0.00266   0.00000   0.00701   0.00731   2.36274
   D126       0.89249   0.00176   0.00000   0.00894   0.00897   0.90146
   D127      -0.82630   0.01035   0.00000   0.03085   0.03038  -0.79593
   D128       0.81851   0.00043   0.00000   0.00236   0.00178   0.82029
   D129      -2.34081   0.00000   0.00000   0.00072   0.00023  -2.34058
   D130       0.10454  -0.00065   0.00000  -0.00210  -0.00226   0.10228
   D131      -3.08979  -0.00095   0.00000  -0.00313  -0.00319  -3.09298
   D132      -3.02000  -0.00025   0.00000  -0.00053  -0.00077  -3.02078
   D133       0.06885  -0.00055   0.00000  -0.00156  -0.00170   0.06715
   D134      -1.16280   0.00018   0.00000   0.00072   0.00067  -1.16213
   D135       0.88354   0.00020   0.00000   0.00076   0.00072   0.88425
   D136       3.01087   0.00022   0.00000   0.00082   0.00078   3.01165
   D137       1.96193  -0.00022   0.00000  -0.00086  -0.00081   1.96111
   D138      -2.27492  -0.00021   0.00000  -0.00081  -0.00077  -2.27569
   D139      -0.14759  -0.00019   0.00000  -0.00075  -0.00071  -0.14830
   D140       3.08606   0.00408   0.00000   0.00886   0.00975   3.09581
   D141       1.39315  -0.00359   0.00000  -0.00831  -0.00717   1.38598
   D142      -1.60538  -0.00131   0.00000   0.00025   0.00117  -1.60420
   D143      -0.14795   0.00026   0.00000   0.00059   0.00151  -0.14645
   D144       0.63910   0.00289   0.00000   0.01426   0.00926   0.64836
   D145      -1.37033  -0.00107   0.00000  -0.00321  -0.00317  -1.37350
   D146       0.65527  -0.00063   0.00000  -0.00253  -0.00248   0.65279
   D147       2.72971  -0.00061   0.00000  -0.00219  -0.00213   2.72758
   D148       1.82388  -0.00077   0.00000  -0.00217  -0.00225   1.82163
   D149      -2.43370  -0.00033   0.00000  -0.00149  -0.00156  -2.43526
   D150      -0.35927  -0.00031   0.00000  -0.00115  -0.00121  -0.36047
   D151       0.74724  -0.00050   0.00000  -0.00161  -0.00157   0.74567
   D152      -2.46859  -0.00065   0.00000  -0.00197  -0.00198  -2.47057
   D153      -1.32772  -0.00036   0.00000  -0.00138  -0.00134  -1.32907
   D154       1.73963  -0.00052   0.00000  -0.00174  -0.00175   1.73788
   D155       2.90102  -0.00030   0.00000  -0.00147  -0.00145   2.89957
   D156      -0.31481  -0.00046   0.00000  -0.00183  -0.00186  -0.31667
   D157       0.90324   0.00131   0.00000   0.00708   0.00693   0.91017
   D158      -2.15910   0.00143   0.00000   0.00739   0.00729  -2.15181
   D159       0.00418   0.00002   0.00000   0.00007   0.00009   0.00428
   D160      -2.90248   0.00048   0.00000   0.00207   0.00209  -2.90039
   D161       3.06893  -0.00004   0.00000  -0.00026  -0.00028   3.06865
   D162       0.16227   0.00042   0.00000   0.00174   0.00171   0.16398
   D163      -2.64988  -0.00908   0.00000  -0.02035  -0.02040  -2.67028
   D164       0.48377  -0.00748   0.00000  -0.01150  -0.01160   0.47217
   D165      -1.16051  -0.00024   0.00000  -0.00489  -0.00512  -1.16563
   D166       1.94984   0.01744   0.00000   0.04873   0.04873   1.99857
   D167      -2.48876  -0.00025   0.00000  -0.00129  -0.00129  -2.49005
   D168      -0.39832  -0.00027   0.00000  -0.00137  -0.00137  -0.39969
   D169       1.67812  -0.00059   0.00000  -0.00233  -0.00233   1.67579
   D170       0.88459   0.00020   0.00000   0.00067   0.00067   0.88526
   D171       2.97503   0.00018   0.00000   0.00059   0.00059   2.97561
   D172      -1.23171  -0.00014   0.00000  -0.00037  -0.00037  -1.23208
   D173      -2.46572  -0.00192   0.00000   0.00244   0.00472  -2.46100
   D174      -0.77556   0.00652   0.00000   0.02159   0.02200  -0.75356
   D175       2.22356   0.00428   0.00000   0.01296   0.01355   2.23712
   D176       0.77286  -0.00067   0.00000   0.00299   0.00469   0.77755
   D177       1.67360  -0.00532   0.00000  -0.01910  -0.01887   1.65472
   D178      -2.51519  -0.00344   0.00000  -0.01305  -0.01318  -2.52837
   D179      -0.42080  -0.00554   0.00000  -0.02072  -0.02080  -0.44160
   D180      -0.42080   0.00177   0.00000   0.00351   0.00369  -0.41711
   D181       1.67360   0.00365   0.00000   0.00956   0.00938   1.68297
   D182      -2.51519   0.00156   0.00000   0.00189   0.00176  -2.51344
   D183      -2.51519  -0.00208   0.00000  -0.00823  -0.00797  -2.52316
   D184      -0.42080  -0.00020   0.00000  -0.00218  -0.00228  -0.42308
   D185       1.67360  -0.00230   0.00000  -0.00985  -0.00990   1.66370
   D186       2.29511   0.00412   0.00000   0.01390   0.01390   2.30901
   D187      -1.89368   0.00390   0.00000   0.01316   0.01315  -1.88054
   D188       0.20071   0.00354   0.00000   0.01194   0.01192   0.21263
   D189      -1.89368  -0.00218   0.00000  -0.00634  -0.00634  -1.90003
   D190       0.20071  -0.00241   0.00000  -0.00708  -0.00710   0.19361
   D191       2.29511  -0.00277   0.00000  -0.00831  -0.00833   2.28678
   D192       0.20071   0.00016   0.00000   0.00143   0.00147   0.20219
   D193       2.29511  -0.00007   0.00000   0.00069   0.00072   2.29583
   D194      -1.89368  -0.00043   0.00000  -0.00053  -0.00051  -1.89419
   D195       2.99970  -0.00068   0.00000  -0.00543  -0.00547   2.99423
   D196      -0.14099   0.00033   0.00000  -0.00065  -0.00063  -0.14163
   D197       0.90530  -0.01037   0.00000  -0.03317  -0.03258   0.87272
   D198      -2.23539  -0.00936   0.00000  -0.02839  -0.02774  -2.26313
   D199      -1.18909   0.00493   0.00000   0.00891   0.00827  -1.18082
   D200       1.95340   0.00594   0.00000   0.01369   0.01311   1.96651
   D201      -2.30481   0.00097   0.00000   0.00444   0.00454  -2.30028
   D202       0.83601   0.00009   0.00000   0.00032   0.00022   0.83623
   D203      -0.00097  -0.00103   0.00000  -0.00491  -0.00483  -0.00580
   D204       3.14062  -0.00018   0.00000  -0.00093  -0.00085   3.13978
   D205       3.14159   0.00003   0.00000   0.00020   0.00012  -3.14148
   D206       0.00000   0.00088   0.00000   0.00418   0.00410   0.00410
         Item               Value     Threshold  Converged?
 Maximum Force            0.111342     0.000450     NO 
 RMS     Force            0.009827     0.000300     NO 
 Maximum Displacement     2.301006     0.001800     NO 
 RMS     Displacement     0.379654     0.001200     NO 
 Predicted change in Energy=-5.519430D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.258939   -1.308714    0.114090
      2          6           0        5.986901   -0.211695   -0.686270
      3          6           0        5.428202    1.209750   -0.424188
      4          6           0        3.954594    1.304782   -0.816891
      5          8           0        3.574629    0.866174   -1.953755
      6          8           0        3.105951    1.813220    0.079677
      7          6           0        2.110436   -4.315921   -3.167261
      8          6           0        0.821458   -3.845140   -3.872902
      9          6           0        0.075358   -2.751574   -3.146401
     10          6           0        0.242663   -2.113489   -1.922096
     11          7           0       -1.044138   -2.125679   -3.720802
     12          6           0       -1.496190   -1.150449   -2.868259
     13          7           0       -0.739194   -1.114880   -1.763569
     14          6           0       -4.879177   -3.713700    1.212287
     15          6           0       -5.281484   -2.369218    1.851703
     16          6           0       -4.280413   -1.297364    1.531977
     17          6           0       -3.298179   -1.225387    0.557124
     18          7           0       -4.160638   -0.098885    2.253959
     19          6           0       -3.118798    0.629022    1.724937
     20          7           0       -2.577628   -0.033981    0.695914
     21          1           0        4.199791   -1.334420   -0.161637
     22          1           0        5.339453   -1.123945    1.194027
     23          1           0        5.692254   -2.296747   -0.093582
     24          1           0        7.059425   -0.222368   -0.444785
     25          1           0        5.887869   -0.426164   -1.757381
     26          1           0        5.533104    1.502389    0.627024
     27          1           0        5.999441    1.923791   -1.034238
     28          1           0        2.820091   -3.488554   -3.049150
     29          1           0        2.598551   -5.100163   -3.756658
     30          1           0        1.892250   -4.728440   -2.174284
     31          1           0        1.086661   -3.485257   -4.878518
     32          1           0        0.152956   -4.707932   -4.016927
     33          1           0        1.003624   -2.270525   -1.176545
     34          1           0       -1.431681   -2.339094   -4.631073
     35          1           0       -2.315651   -0.483123   -3.077882
     36          1           0       -4.830723   -3.634946    0.119517
     37          1           0       -3.901187   -4.050226    1.576718
     38          1           0       -5.616889   -4.486345    1.456032
     39          1           0       -5.359146   -2.494151    2.941991
     40          1           0       -6.282396   -2.074577    1.502638
     41          1           0       -3.047055   -1.945081   -0.203880
     42          1           0       -4.729369    0.172117    3.046261
     43          1           0       -2.771463    1.577035    2.102686
     44          8           0        0.986010    1.206007   -1.040892
     45          1           0        1.458242    0.866296   -1.835622
     46          1           0        1.821714    1.564087   -0.449861
     47          6           0       -2.547973    2.745333   -1.692919
     48          8           0       -1.973326    1.615015   -1.693081
     49          7           0       -1.906267    3.882736   -1.293391
     50          6           0       -0.478368    3.923151   -0.952868
     51          6           0       -0.165766    3.380982    0.449295
     52          8           0       -0.738362    2.317304    0.864604
     53          7           0        0.785860    4.026370    1.150265
     54          1           0        0.073911    3.259996   -1.632093
     55          1           0       -0.115545    4.947958   -1.080811
     56          1           0       -2.428506    4.750517   -1.273707
     57          1           0        1.237171    4.828282    0.722066
     58          6           0        1.415352    3.481334    2.369098
     59          1           0        1.593837    4.290606    3.084304
     60          1           0        0.741410    2.744431    2.810176
     61          1           0        2.356672    2.991887    2.092011
     62          6           0       -3.981942    2.893917   -2.164284
     63          1           0       -4.029667    2.681271   -3.238941
     64          1           0       -4.606186    2.154222   -1.653304
     65          1           0       -4.391963    3.893810   -1.990131
     66         30           0       -0.730491    0.475298   -0.288688
     67          6           0        2.586378   -1.394166    4.223995
     68          1           0        1.709609   -1.154762    4.809149
     69          1           0        3.405917   -0.769585    4.549719
     70          6           0        2.294832   -1.097615    2.723056
     71          1           0        2.641890   -0.107763    2.463702
     72          1           0        2.796551   -1.822163    2.106557
     73          8           0        0.493865   -0.738169    1.141924
     74          6           0        0.810834   -1.167465    2.398326
     75          7           0       -0.243115   -1.605817    3.224764
     76          1           0       -0.148822   -1.946223    4.169249
     77          1           0       -1.212830   -1.627531    2.951894
     78          6           0        2.957887   -2.888109    4.456559
     79          1           0        3.138259   -3.380459    3.511879
     80          1           0        3.851325   -2.960460    5.060637
     81          1           0        2.154263   -3.401706    4.966968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942665      0.0722798      0.0683708
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4747.6548493016 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32812 LenP2D=  117650.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998837   -0.024495    0.035665    0.021296 Ang=  -5.53 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.94266257     A.U. after   12 cycles
            NFock= 12  Conv=0.78D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32812 LenP2D=  117650.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000865544    0.001331140    0.000482575
      3        6           0.000262036   -0.000300632   -0.000520240
      4        6           0.002999813    0.001920752   -0.004280377
      5        8           0.002413078   -0.001162945    0.003309502
      6        8          -0.001500794    0.000147702    0.001792971
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000254219    0.000355211   -0.000144741
      9        6          -0.001035720    0.000103666   -0.002255096
     10        6          -0.000109708   -0.000015867    0.002110827
     11        7          -0.000160166    0.000320898    0.000602212
     12        6           0.001611966    0.001399568   -0.000493020
     13        7          -0.001422175   -0.002881291    0.000514252
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000377522   -0.000527910   -0.000295809
     16        6           0.001813384    0.000898433    0.000153995
     17        6          -0.002794213   -0.001378469   -0.000409415
     18        7          -0.001507697   -0.000831861   -0.001037952
     19        6          -0.000690309    0.001846300    0.000085097
     20        7          -0.003695577    0.001636563   -0.001978977
     21        1           0.002011037   -0.000534502   -0.000157799
     22        1           0.000409371   -0.000100121   -0.000960828
     23        1           0.000211378    0.000121024   -0.000189422
     24        1          -0.000100360   -0.000174987   -0.000125361
     25        1          -0.000188474    0.000546647    0.000192055
     26        1          -0.000721786   -0.000771311   -0.000204652
     27        1           0.000682405    0.000900749   -0.000100567
     28        1           0.000049878    0.000004227   -0.000127791
     29        1           0.000236230    0.000059935    0.000120605
     30        1          -0.000149601    0.000035932   -0.000161436
     31        1           0.000466981    0.000138410    0.000229577
     32        1          -0.000010097   -0.000065069    0.000023701
     33        1           0.000263643    0.000365925   -0.000500812
     34        1          -0.000094141    0.000000218    0.000012698
     35        1          -0.000063356   -0.000066189   -0.000075322
     36        1           0.000095497   -0.000185463   -0.000094262
     37        1           0.000039159    0.000046609    0.000096481
     38        1          -0.000099057   -0.000166132    0.000214541
     39        1           0.000093970    0.000222714   -0.000092244
     40        1          -0.000263644   -0.000473910    0.000315609
     41        1          -0.000456967    0.000202331   -0.000434591
     42        1           0.000487272    0.000253879    0.000373214
     43        1           0.000105162    0.000144504    0.000587997
     44        8          -0.002254114    0.006244622    0.001965119
     45        1           0.000164153   -0.001663762   -0.000442718
     46        1          -0.002470887   -0.003852651   -0.002716970
     47        6          -0.000861102    0.000318241   -0.000052154
     48        8           0.004276043    0.002446166    0.003767460
     49        7           0.000078091    0.000111221   -0.000313255
     50        6           0.000150195   -0.000033598   -0.000165313
     51        6          -0.000546923   -0.000001605    0.001558041
     52        8           0.001162892    0.002874946   -0.004868888
     53        7          -0.000086247   -0.000121469   -0.000384831
     54        1          -0.000116496   -0.000151185   -0.000268277
     55        1           0.000142857    0.000043747    0.000081551
     56        1          -0.000012979    0.000015511    0.000057277
     57        1          -0.000246195   -0.000118870    0.000019469
     58        6          -0.000424959   -0.000214641    0.000579039
     59        1          -0.000119390   -0.000092420    0.000020765
     60        1           0.000293109    0.000173470    0.000038224
     61        1          -0.000350272   -0.000221851    0.000281204
     62        6           0.000091315    0.000028386   -0.000108542
     63        1          -0.000005369    0.000019091   -0.000013612
     64        1           0.000099792    0.000024492    0.000021443
     65        1           0.000021687   -0.000003419    0.000008241
     66       30          -0.003237959   -0.009617828    0.002815156
     67        6          -0.006593175   -0.015208745    0.015123377
     68        1           0.004219530    0.008413513   -0.009356001
     69        1          -0.004847145    0.007357359   -0.003911960
     70        6           0.021852283   -0.004333236   -0.039340669
     71        1           0.000406227    0.007673660    0.009473168
     72        1          -0.006649392   -0.004922241    0.011413309
     73        8          -0.009379525   -0.024042294   -0.073043315
     74        6           0.053237111    0.020890149    0.078736849
     75        7          -0.032289958    0.007150449    0.005435485
     76        1          -0.016213890   -0.000059033   -0.004403294
     77        1           0.000896422    0.006183990    0.020096655
     78        6           0.004709138    0.013241421   -0.002538904
     79        1          -0.003342754   -0.007436249    0.007018031
     80        1          -0.007422856   -0.003804825   -0.005776236
     81        1           0.005174466   -0.008705304   -0.004860717
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.078736849 RMS     0.009392729

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.082227271 RMS     0.005467812
 Search for a local minimum.
 Step number   2 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -4.13D-02 DEPred=-5.52D-02 R= 7.49D-01
 TightC=F SS=  1.41D+00  RLast= 3.54D-01 DXNew= 5.0454D-01 1.0621D+00
 Trust test= 7.49D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 1 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 2 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 3 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 4 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 5 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 6 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 7 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 8 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry= 9 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33073972 RMS(Int)=  0.02124682
 Iteration  2 RMS(Cart)=  0.38088798 RMS(Int)=  0.01105246
 Iteration  3 RMS(Cart)=  0.06950946 RMS(Int)=  0.00131582
 Iteration  4 RMS(Cart)=  0.00169751 RMS(Int)=  0.00128617
 New curvilinear step failed, DQL= 1.34D-05 SP=-7.64D-03.
 ITry=10 IFail=1 DXMaxC= 5.22D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.15240899 RMS(Int)=  0.02665200 XScale=  4.95075226
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.15251665 RMS(Int)=  0.02112613 XScale=  2.37000355
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.15341671 RMS(Int)=  0.01821777 XScale=  1.50594511
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.15690460 RMS(Int)=  0.01838324 XScale=  1.10101969
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.17124377 RMS(Int)=  0.01579892 XScale=  0.90878487
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.03424875 RMS(Int)=  0.01731154 XScale=  1.06366243
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.03497454 RMS(Int)=  0.01581761 XScale=  1.03290984
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.03603775 RMS(Int)=  0.01359819 XScale=  1.00883511
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.03787043 RMS(Int)=  0.01002140 XScale=  0.99085718
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.01514817 RMS(Int)=  0.01212498 XScale=  1.00352222
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.01547925 RMS(Int)=  0.01033310 XScale=  0.99896261
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.01238340 RMS(Int)=  0.01068683 XScale=  1.00016459
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.01265208 RMS(Int)=  0.00897794 XScale=  0.99712734
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.01012167 RMS(Int)=  0.00931621 XScale=  0.99798608
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00202433 RMS(Int)=  0.01041068 XScale=  0.99989186
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00203031 RMS(Int)=  0.01012711 XScale=  0.99962349
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00203656 RMS(Int)=  0.00983579 XScale=  0.99935858
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00204310 RMS(Int)=  0.00953633 XScale=  0.99909620
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00204998 RMS(Int)=  0.00922833 XScale=  0.99883536
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00172198 RMS(Int)=  0.00927754 XScale=  0.99888379
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00034440 RMS(Int)=  0.00948451 XScale=  0.99905935
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00034458 RMS(Int)=  0.00943245 XScale=  0.99902251
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00034477 RMS(Int)=  0.00938014 XScale=  0.99898568
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00033926 RMS(Int)=  0.00938098 XScale=  0.99898630
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00006785 RMS(Int)=  0.00942215 XScale=  0.99901549
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00006786 RMS(Int)=  0.00941185 XScale=  0.99900847
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00006787 RMS(Int)=  0.00940153 XScale=  0.99900145
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00006787 RMS(Int)=  0.00939121 XScale=  0.99899443
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00006755 RMS(Int)=  0.00939126 XScale=  0.99899446
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00001351 RMS(Int)=  0.00939948 XScale=  0.99900006
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00001351 RMS(Int)=  0.00939742 XScale=  0.99899867
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00001351 RMS(Int)=  0.00939742 XScale=  0.99899867
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000270 RMS(Int)=  0.00939907 XScale=  0.99899978
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000054 RMS(Int)=  0.00939939 XScale=  0.99900001
 RedQX1 iteration    15 Try  2 RMS(Cart)=  0.00000054 RMS(Int)=  0.00939931 XScale=  0.99899995
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000054 RMS(Int)=  0.00939931 XScale=  0.99899995
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000011 RMS(Int)=  0.00939938 XScale=  0.99899999
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00939939 XScale=  0.99900000
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006039 RMS(Int)=  0.00004756 XScale=  5.02803461
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006109 RMS(Int)=  0.00003633 XScale=  2.51806524
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006208 RMS(Int)=  0.00002545 XScale=  1.68170581
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006368 RMS(Int)=  0.00001558 XScale=  1.26379022
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006727 RMS(Int)=  0.00001006 XScale=  1.01317082
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000663 RMS(Int)=  0.00000993 XScale=  1.01372159
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63687   0.00165   0.00000   0.00000   0.00001  -9.63686
    Y1       -2.07506   0.00090   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32600   0.00078   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78565  -0.00098   0.00000   0.00000  -0.00002  -3.78568
    Y7       -8.02400  -0.00130   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71704   0.00171   0.00000   0.00000   0.00002   5.71706
   X14        9.40212  -0.00221   0.00000   0.00000   0.00001   9.40213
   Y14       -7.00579   0.00237   0.00000   0.00000   0.00001  -7.00579
   Z14       -2.60755   0.00003   0.00000   0.00000  -0.00001  -2.60756
    R1        2.91162   0.00258  -0.01468   0.00000  -0.00903   2.90259
    R2        2.06878   0.00194  -0.00890   0.00000  -0.00819   2.06059
    R3        2.07602   0.00089  -0.00286   0.00000   0.00026   2.07628
    R4        2.07620  -0.00023   0.00074   0.00000   0.00414   2.08035
    R5        2.92837  -0.00043   0.00269   0.00000   0.00653   2.93490
    R6        2.07761   0.00012   0.00018   0.00000   0.00041   2.07802
    R7        2.07275   0.00005  -0.00017   0.00000   0.00211   2.07486
    R8        2.88749   0.00054   0.00348   0.00000   0.00393   2.89142
    R9        2.07155   0.00004   0.00024   0.00000   0.00136   2.07290
   R10        2.07726   0.00018  -0.00018   0.00000   0.00135   2.07862
   R11        2.41206   0.00516  -0.00426   0.00000  -0.00382   2.40824
   R12        2.52301  -0.00506   0.00365   0.00000   0.00438   2.52739
   R13        4.00562  -0.00034  -0.02488   0.00000  -0.02345   3.98217
   R14        2.66695  -0.00305   0.01922   0.00000   0.01886   2.68581
   R15        2.91596  -0.00047   0.00002   0.00000   0.00126   2.91722
   R16        2.07190  -0.00002   0.00032   0.00000   0.00246   2.07436
   R17        2.07068  -0.00009   0.00042   0.00000   0.00163   2.07231
   R18        2.07335   0.00011  -0.00027   0.00000   0.00203   2.07538
   R19        2.85365  -0.00308   0.01408   0.00000   0.01334   2.86698
   R20        2.07965   0.00015   0.00010   0.00000   0.00235   2.08201
   R21        2.08046   0.00005   0.00006   0.00000   0.00244   2.08290
   R22        2.62806  -0.00426   0.01478   0.00000   0.01643   2.64448
   R23        2.65569   0.00102  -0.00103   0.00000   0.00024   2.65593
   R24        2.66337  -0.00345   0.01002   0.00000   0.00937   2.67274
   R25        2.03492   0.00012  -0.00095   0.00000   0.00110   2.03602
   R26        2.59262   0.00074  -0.00638   0.00000  -0.00559   2.58703
   R27        1.91258  -0.00002  -0.00009   0.00000   0.00226   1.91483
   R28        2.53156   0.00000  -0.00292   0.00000   0.00035   2.53191
   R29        2.03598  -0.00010  -0.00025   0.00000   0.00049   2.03648
   R30        4.09858  -0.00203   0.02322   0.00000   0.02376   4.12233
   R31        2.91431   0.00179  -0.00587   0.00000   0.00124   2.91554
   R32        2.07241  -0.00011  -0.00040   0.00000   0.00087   2.07328
   R33        2.07227  -0.00008  -0.00042   0.00000   0.00405   2.07632
   R34        2.07062   0.00000   0.00020   0.00000   0.00220   2.07282
   R35        2.83663   0.00407  -0.01457   0.00000  -0.01320   2.82343
   R36        2.07901   0.00008   0.00024   0.00000   0.00113   2.08015
   R37        2.07911  -0.00026   0.00002   0.00000   0.00329   2.08240
   R38        2.61869   0.00234  -0.00652   0.00000  -0.00670   2.61199
   R39        2.65367   0.00145   0.00166   0.00000   0.00413   2.65780
   R40        2.64420   0.00190  -0.01256   0.00000  -0.01212   2.63208
   R41        2.03543  -0.00033  -0.00105   0.00000   0.00100   2.03643
   R42        2.60148   0.00126  -0.00181   0.00000  -0.00084   2.60064
   R43        1.91287   0.00005   0.00010   0.00000   0.00116   1.91402
   R44        2.52922  -0.00046   0.00106   0.00000   0.00288   2.53210
   R45        2.03711  -0.00010  -0.00006   0.00000   0.00053   2.03764
   R46        4.07091  -0.00228  -0.05055   0.00000  -0.04687   4.02405
   R47        1.86117  -0.00102   0.00316   0.00000   0.00379   1.86495
   R48        2.04923  -0.00040   0.01142   0.00000   0.01210   2.06133
   R49        3.80118   0.00010   0.03598   0.00000   0.03796   3.83914
   R50        2.39618   0.00045  -0.00032   0.00000   0.00048   2.39667
   R51        2.58077   0.00045   0.00158   0.00000   0.00201   2.58278
   R52        2.86624   0.00017   0.00078   0.00000   0.00391   2.87015
   R53        4.14704   0.00565   0.03537   0.00000   0.03796   4.18500
   R54        2.77506   0.00000   0.00133   0.00000   0.00420   2.77926
   R55        1.91429   0.00001  -0.00008   0.00000   0.00072   1.91501
   R56        2.90166   0.00004   0.00049   0.00000   0.00434   2.90600
   R57        2.07537  -0.00001   0.00029   0.00000   0.00146   2.07684
   R58        2.06857   0.00001   0.00009   0.00000   0.00062   2.06919
   R59        2.41394   0.00057  -0.00073   0.00000   0.00099   2.41493
   R60        2.54481   0.00007  -0.00024   0.00000   0.00139   2.54619
   R61        4.10690   0.00293   0.01885   0.00000   0.01864   4.12553
   R62        1.91795   0.00002   0.00006   0.00000   0.00142   1.91937
   R63        2.78943  -0.00038  -0.00160   0.00000   0.00173   2.79116
   R64        2.06862  -0.00007   0.00027   0.00000   0.00061   2.06923
   R65        2.06298   0.00004   0.00012   0.00000   0.00195   2.06494
   R66        2.07218   0.00047   0.00083   0.00000   0.00265   2.07483
   R67        2.07215  -0.00002  -0.00003   0.00000   0.00183   2.07398
   R68        2.06831   0.00003   0.00008   0.00000   0.00167   2.06997
   R69        2.06857   0.00000   0.00012   0.00000   0.00049   2.06905
   R70        4.23324  -0.00598  -0.03425   0.00000  -0.01277   4.22047
   R71        2.04269   0.01030   0.04137   0.00000   0.09092   2.13361
   R72        2.04216   0.00916   0.04032   0.00000   0.05040   2.09256
   R73        2.94322   0.00676   0.06608   0.00000   0.13118   3.07440
   R74        2.94214   0.00764   0.06392   0.00000   0.10754   3.04967
   R75        2.04189   0.00940   0.03976   0.00000   0.04913   2.09101
   R76        2.03246   0.01291   0.02090   0.00000   0.04627   2.07873
   R77        2.87374  -0.00317  -0.07288   0.00000   0.01557   2.88931
   R78        2.57954  -0.08223  -0.24555   0.00000  -0.19879   2.38074
   R79        2.66308  -0.05192  -0.22963   0.00000  -0.18004   2.48304
   R80        1.90555   0.00589   0.03165   0.00000   0.06138   1.96693
   R81        1.90411   0.00588   0.02876   0.00000   0.08155   1.98566
   R82        2.04175   0.01015   0.03948   0.00000   0.08276   2.12450
   R83        2.04263   0.00951   0.04125   0.00000   0.08664   2.12928
   R84        2.04415   0.01033   0.04428   0.00000   0.07423   2.11837
    A1        1.92089   0.00093  -0.02858   0.00000  -0.02722   1.89367
    A2        1.93506   0.00046   0.00032   0.00000   0.00062   1.93568
    A3        1.93453   0.00005   0.00097   0.00000   0.00133   1.93586
    A4        1.89910  -0.00078   0.01964   0.00000   0.01838   1.91748
    A5        1.88898  -0.00044   0.00610   0.00000   0.00418   1.89316
    A6        1.88405  -0.00028   0.00283   0.00000   0.00355   1.88760
    A7        1.97676  -0.00037   0.01279   0.00000   0.01314   1.98990
    A8        1.91761  -0.00032   0.00817   0.00000   0.00751   1.92511
    A9        1.90222   0.00078  -0.01601   0.00000  -0.01503   1.88719
   A10        1.90019   0.00028  -0.00355   0.00000  -0.00393   1.89626
   A11        1.88805  -0.00027  -0.00272   0.00000  -0.00213   1.88592
   A12        1.87619  -0.00009   0.00065   0.00000  -0.00039   1.87580
   A13        1.94045   0.00161   0.00368   0.00000   0.00461   1.94506
   A14        1.95255  -0.00187   0.02326   0.00000   0.02259   1.97514
   A15        1.89086   0.00103  -0.02599   0.00000  -0.02513   1.86573
   A16        1.89879   0.00045  -0.00954   0.00000  -0.01021   1.88858
   A17        1.89456  -0.00143   0.00791   0.00000   0.00696   1.90152
   A18        1.88500   0.00016   0.00031   0.00000   0.00085   1.88585
   A19        2.08820   0.00279  -0.02143   0.00000  -0.02064   2.06756
   A20        2.05342  -0.00353   0.01668   0.00000   0.01631   2.06973
   A21        2.14094   0.00075   0.00513   0.00000   0.00463   2.14557
   A22        1.82096   0.00002  -0.01044   0.00000  -0.01071   1.81025
   A23        1.83301  -0.00222   0.02480   0.00000   0.02370   1.85671
   A24        1.93876   0.00004  -0.00021   0.00000  -0.00066   1.93809
   A25        1.92249  -0.00040   0.00006   0.00000  -0.00087   1.92163
   A26        1.94171   0.00028  -0.00025   0.00000   0.00075   1.94246
   A27        1.88568   0.00017  -0.00016   0.00000   0.00089   1.88657
   A28        1.89120  -0.00017   0.00042   0.00000   0.00016   1.89135
   A29        1.88210   0.00008   0.00018   0.00000  -0.00023   1.88187
   A30        1.99727  -0.00450   0.04043   0.00000   0.03672   2.03399
   A31        1.89266   0.00181  -0.01710   0.00000  -0.01464   1.87802
   A32        1.90493   0.00108  -0.00426   0.00000  -0.00458   1.90035
   A33        1.89850   0.00106  -0.01242   0.00000  -0.01146   1.88703
   A34        1.90758   0.00147  -0.01010   0.00000  -0.00910   1.89849
   A35        1.85779  -0.00067   0.00094   0.00000   0.00048   1.85827
   A36        2.34111  -0.00370   0.03690   0.00000   0.03445   2.37556
   A37        2.11703   0.00277  -0.03576   0.00000  -0.03469   2.08234
   A38        1.82483   0.00093  -0.00125   0.00000   0.00013   1.82497
   A39        1.91804   0.00015  -0.00725   0.00000  -0.00790   1.91014
   A40        2.24928   0.00060   0.00879   0.00000   0.00927   2.25855
   A41        2.11502  -0.00073  -0.00224   0.00000  -0.00224   2.11278
   A42        1.90189  -0.00092   0.00405   0.00000   0.00268   1.90456
   A43        2.18797   0.00040  -0.00170   0.00000  -0.00083   2.18713
   A44        2.19274   0.00054  -0.00273   0.00000  -0.00229   2.19045
   A45        1.92315  -0.00204   0.00284   0.00000   0.00318   1.92633
   A46        2.17729   0.00106  -0.00134   0.00000  -0.00221   2.17508
   A47        2.18192   0.00097  -0.00160   0.00000  -0.00105   2.18087
   A48        1.85677   0.00189   0.00146   0.00000   0.00161   1.85838
   A49        2.20580  -0.00360   0.03051   0.00000   0.02880   2.23460
   A50        2.19258   0.00172  -0.03527   0.00000  -0.03345   2.15914
   A51        1.94127   0.00012  -0.00012   0.00000   0.00062   1.94189
   A52        1.94164  -0.00005   0.00005   0.00000   0.00010   1.94174
   A53        1.92504   0.00036  -0.00038   0.00000  -0.00006   1.92498
   A54        1.88997  -0.00006  -0.00021   0.00000  -0.00026   1.88971
   A55        1.87763  -0.00029   0.00007   0.00000  -0.00196   1.87567
   A56        1.88612  -0.00011   0.00061   0.00000   0.00152   1.88764
   A57        1.93931   0.00552  -0.03671   0.00000  -0.03594   1.90338
   A58        1.90743  -0.00107  -0.00093   0.00000  -0.00028   1.90715
   A59        1.91691  -0.00226   0.02016   0.00000   0.01974   1.93665
   A60        1.91691  -0.00181   0.00784   0.00000   0.00636   1.92327
   A61        1.92613  -0.00145   0.01258   0.00000   0.01271   1.93884
   A62        1.85523   0.00082  -0.00112   0.00000  -0.00114   1.85408
   A63        2.29113   0.00291  -0.01997   0.00000  -0.02146   2.26967
   A64        2.16131  -0.00119   0.01035   0.00000   0.01176   2.17307
   A65        1.83061  -0.00172   0.00943   0.00000   0.00939   1.84000
   A66        1.91713   0.00042  -0.00995   0.00000  -0.00971   1.90742
   A67        2.24924   0.00011   0.00563   0.00000   0.00506   2.25430
   A68        2.11641  -0.00050   0.00362   0.00000   0.00303   2.11944
   A69        1.89467   0.00145  -0.00570   0.00000  -0.00640   1.88828
   A70        2.19320  -0.00077   0.00311   0.00000   0.00356   2.19676
   A71        2.19498  -0.00066   0.00212   0.00000   0.00198   2.19695
   A72        1.91721  -0.00047  -0.00657   0.00000  -0.00665   1.91056
   A73        2.18240   0.00060   0.00358   0.00000   0.00321   2.18562
   A74        2.18313  -0.00011   0.00282   0.00000   0.00325   2.18638
   A75        1.86485   0.00034   0.01227   0.00000   0.01219   1.87704
   A76        2.21118  -0.00068  -0.01927   0.00000  -0.02198   2.18920
   A77        2.19074   0.00035   0.00254   0.00000   0.00503   2.19577
   A78        1.75603   0.00284  -0.00038   0.00000  -0.00134   1.75469
   A79        2.19643   0.00189  -0.00696   0.00000  -0.00584   2.19059
   A80        2.18190  -0.00614   0.02053   0.00000   0.01973   2.20164
   A81        2.12201  -0.00467   0.03959   0.00000   0.03762   2.15964
   A82        2.12881  -0.00046  -0.00218   0.00000  -0.00254   2.12627
   A83        2.11267   0.00039   0.00134   0.00000   0.00153   2.11419
   A84        2.04156   0.00007   0.00079   0.00000   0.00097   2.04252
   A85        2.37392  -0.00093  -0.00493   0.00000  -0.00538   2.36854
   A86        2.15035  -0.00104  -0.00126   0.00000  -0.00069   2.14966
   A87        2.06792   0.00046   0.00053   0.00000  -0.00063   2.06729
   A88        2.06372   0.00056   0.00065   0.00000   0.00125   2.06497
   A89        1.98230   0.00094  -0.00001   0.00000  -0.00013   1.98217
   A90        1.90598  -0.00076  -0.00132   0.00000  -0.00068   1.90530
   A91        1.89753   0.00028   0.00172   0.00000   0.00164   1.89918
   A92        1.82263   0.00020   0.00181   0.00000   0.00205   1.82468
   A93        1.94961  -0.00085  -0.00260   0.00000  -0.00222   1.94739
   A94        1.90323   0.00014   0.00038   0.00000  -0.00072   1.90251
   A95        2.09399   0.00119   0.00012   0.00000   0.00076   2.09475
   A96        2.03753  -0.00064   0.00161   0.00000   0.00169   2.03922
   A97        2.14909  -0.00057  -0.00178   0.00000  -0.00251   2.14658
   A98        2.13129  -0.00361  -0.01132   0.00000  -0.01342   2.11787
   A99        2.06381   0.00036   0.00134   0.00000   0.00065   2.06446
   A100       2.15820  -0.00050  -0.00345   0.00000  -0.00285   2.15535
   A101       2.03809   0.00000   0.00128   0.00000   0.00141   2.03950
   A102       1.91351   0.00023   0.00057   0.00000   0.00101   1.91451
   A103       1.89609  -0.00037  -0.00214   0.00000  -0.00199   1.89410
   A104       1.89890  -0.00020  -0.00171   0.00000  -0.00161   1.89729
   A105       1.91315   0.00004   0.00066   0.00000  -0.00013   1.91303
   A106       1.93383   0.00003   0.00227   0.00000   0.00158   1.93541
   A107       1.90790   0.00026   0.00025   0.00000   0.00105   1.90895
   A108       1.90363  -0.00003   0.00000   0.00000   0.00006   1.90369
   A109       1.90490   0.00015   0.00036   0.00000   0.00046   1.90536
   A110       1.97596   0.00000   0.00011   0.00000   0.00051   1.97647
   A111       1.87723  -0.00003  -0.00009   0.00000   0.00064   1.87787
   A112       1.89311  -0.00002  -0.00022   0.00000  -0.00075   1.89236
   A113       1.90649  -0.00007  -0.00016   0.00000  -0.00091   1.90558
   A114       1.70524   0.00029   0.03455   0.00000   0.03210   1.73734
   A115       1.58627   0.00356  -0.01716   0.00000  -0.01668   1.56958
   A116       1.51409   0.00106  -0.01119   0.00000  -0.01296   1.50113
   A117       1.61012  -0.00074   0.05530   0.00000   0.05662   1.66674
   A118       1.50041   0.00192   0.02878   0.00000   0.02671   1.52712
   A119       1.52550  -0.00001  -0.01472   0.00000  -0.01345   1.51205
   A120       1.61951  -0.00152  -0.13607   0.00000  -0.13188   1.48762
   A121       1.62613   0.00274  -0.01341   0.00000  -0.01229   1.61384
   A122       1.46424  -0.00304  -0.00046   0.00000   0.00036   1.46460
   A123       1.53999  -0.00313   0.11554   0.00000   0.11196   1.65195
   A124       1.46799   0.00040  -0.00478   0.00000  -0.00306   1.46492
   A125       1.69331  -0.00077  -0.02917   0.00000  -0.02982   1.66348
   A126       1.90070  -0.00167  -0.01987   0.00000  -0.01167   1.88903
   A127       1.90464  -0.00122  -0.01198   0.00000  -0.01427   1.89038
   A128       1.90202  -0.00187  -0.01722   0.00000  -0.01297   1.88905
   A129       1.89904  -0.00326  -0.02319   0.00000  -0.02094   1.87810
   A130       1.90562  -0.00105  -0.01003   0.00000  -0.03634   1.86927
   A131       1.95123   0.00884   0.08119   0.00000   0.09198   2.04321
   A132       1.92369   0.00069   0.02612   0.00000   0.04019   1.96388
   A133       1.91432  -0.00171   0.00737   0.00000   0.00654   1.92085
   A134       1.96028   0.01760   0.09929   0.00000   0.10423   2.06451
   A135       1.90680  -0.00088  -0.00766   0.00000  -0.02580   1.88100
   A136       1.87996  -0.00908  -0.06134   0.00000  -0.08462   1.79534
   A137       1.87746  -0.00721  -0.06635   0.00000  -0.05295   1.82451
   A138       2.65746   0.00305  -0.17714   0.00000  -0.17843   2.47903
   A139       1.99182   0.01789   0.16238   0.00000   0.15947   2.15129
   A140       2.23812  -0.02318  -0.11851   0.00000  -0.11718   2.12094
   A141       2.05323   0.00529  -0.04390   0.00000  -0.04231   2.01092
   A142       2.19488  -0.00715  -0.05157   0.00000  -0.05917   2.13571
   A143       2.17444  -0.01566  -0.09246   0.00000  -0.08600   2.08844
   A144       1.91386   0.02280   0.14402   0.00000   0.14514   2.05899
   A145       1.92462   0.00324   0.02798   0.00000   0.01201   1.93664
   A146       1.92297   0.00309   0.02467   0.00000   0.05013   1.97310
   A147       1.92709   0.00490   0.03292   0.00000   0.01570   1.94279
   A148       1.89668  -0.00355  -0.02791   0.00000  -0.04177   1.85491
   A149       1.89676  -0.00385  -0.02774   0.00000  -0.00018   1.89658
   A150       1.89503  -0.00417  -0.03120   0.00000  -0.03989   1.85514
   A151       2.88092   0.00327  -0.05309   0.00000  -0.05103   2.82989
   A152       3.23074   0.00028   0.01983   0.00000   0.01865   3.24939
   A153       3.29150   0.00386   0.01740   0.00000   0.01542   3.30692
   A154       3.12421   0.00032   0.04411   0.00000   0.04366   3.16787
   A155       3.07324   0.00157   0.00422   0.00000   0.00396   3.07720
   A156       3.30848  -0.00165   0.01520   0.00000   0.01477   3.32325
   A157       3.11730   0.00463   0.01265   0.00000   0.01139   3.12869
   A158       3.16592  -0.00044   0.10350   0.00000   0.10033   3.26624
    D1        1.06234   0.00000   0.00411   0.00000   0.00512   1.06746
    D2       -3.09176  -0.00013   0.01425   0.00000   0.01494  -3.07682
    D3       -1.04018   0.00004   0.01038   0.00000   0.00992  -1.03026
    D4       -1.03968   0.00007  -0.00188   0.00000  -0.00042  -1.04010
    D5        1.08941  -0.00006   0.00826   0.00000   0.00940   1.09880
    D6        3.14099   0.00011   0.00439   0.00000   0.00438  -3.13782
    D7       -3.13179   0.00009  -0.00629   0.00000  -0.00617  -3.13797
    D8       -1.00271  -0.00004   0.00386   0.00000   0.00364  -0.99907
    D9        1.04887   0.00013  -0.00002   0.00000  -0.00138   1.04750
   D10       -1.05767  -0.00065   0.02285   0.00000   0.02134  -1.03632
   D11        1.06916  -0.00024   0.02945   0.00000   0.02772   1.09688
   D12       -3.13811  -0.00050   0.02733   0.00000   0.02583  -3.11228
   D13        3.08674  -0.00020   0.00632   0.00000   0.00551   3.09225
   D14       -1.06962   0.00022   0.01293   0.00000   0.01189  -1.05772
   D15        1.00630  -0.00005   0.01080   0.00000   0.01000   1.01630
   D16        1.05287  -0.00009   0.00896   0.00000   0.00923   1.06211
   D17       -3.10348   0.00032   0.01556   0.00000   0.01561  -3.08787
   D18       -1.02756   0.00006   0.01344   0.00000   0.01372  -1.01385
   D19       -0.84611  -0.00121   0.05606   0.00000   0.05416  -0.79195
   D20        2.25866  -0.00079   0.06679   0.00000   0.06437   2.32303
   D21       -3.00393  -0.00024   0.03085   0.00000   0.02961  -2.97432
   D22        0.10084   0.00018   0.04157   0.00000   0.03982   0.14066
   D23        1.23211   0.00012   0.03133   0.00000   0.03041   1.26252
   D24       -1.94630   0.00054   0.04206   0.00000   0.04062  -1.90568
   D25        2.94686   0.00008   0.01338   0.00000   0.01362   2.96048
   D26       -0.15599  -0.00027   0.00186   0.00000   0.00271  -0.15327
   D27       -2.96860   0.00039  -0.02794   0.00000  -0.02775  -2.99635
   D28        0.13497   0.00086  -0.01755   0.00000  -0.01760   0.11737
   D29        0.05425  -0.00037   0.05310   0.00000   0.05116   0.10541
   D30       -0.09638  -0.00053   0.05230   0.00000   0.04855  -0.04784
   D31        2.41163   0.00116   0.05551   0.00000   0.05314   2.46477
   D32       -1.04371  -0.00004   0.00421   0.00000   0.00371  -1.04001
   D33        1.07883  -0.00037   0.00291   0.00000   0.00250   1.08133
   D34        3.09592   0.00040  -0.00769   0.00000  -0.00716   3.08877
   D35       -3.13238  -0.00002   0.00452   0.00000   0.00358  -3.12880
   D36       -1.00983  -0.00035   0.00321   0.00000   0.00238  -1.00746
   D37        1.00725   0.00042  -0.00738   0.00000  -0.00728   0.99997
   D38        1.06471  -0.00004   0.00442   0.00000   0.00396   1.06868
   D39       -3.09593  -0.00037   0.00312   0.00000   0.00276  -3.09317
   D40       -1.07884   0.00040  -0.00748   0.00000  -0.00690  -1.08574
   D41       -0.08318   0.00030  -0.01323   0.00000  -0.01189  -0.09507
   D42        3.03273   0.00033  -0.02119   0.00000  -0.01825   3.01448
   D43       -2.20253   0.00023  -0.00944   0.00000  -0.00913  -2.21165
   D44        0.91339   0.00026  -0.01740   0.00000  -0.01549   0.89789
   D45        2.05893  -0.00036   0.00199   0.00000   0.00137   2.06031
   D46       -1.10834  -0.00033  -0.00597   0.00000  -0.00500  -1.11333
   D47        3.10670   0.00051  -0.02244   0.00000  -0.01970   3.08700
   D48        0.00964  -0.00007  -0.00186   0.00000  -0.00064   0.00900
   D49       -0.01222   0.00046  -0.01499   0.00000  -0.01350  -0.02572
   D50       -3.10928  -0.00013   0.00559   0.00000   0.00556  -3.10372
   D51       -3.10928  -0.00035   0.01910   0.00000   0.01648  -3.09280
   D52       -0.00309  -0.00011   0.00652   0.00000   0.00497   0.00188
   D53        0.01327  -0.00040   0.01377   0.00000   0.01256   0.02584
   D54        3.11946  -0.00017   0.00119   0.00000   0.00106   3.12052
   D55        0.00674  -0.00035   0.01083   0.00000   0.00968   0.01643
   D56       -2.89260  -0.00077   0.03101   0.00000   0.02841  -2.86419
   D57        3.10781   0.00022  -0.00762   0.00000  -0.00714   3.10067
   D58        0.20847  -0.00020   0.01255   0.00000   0.01159   0.22006
   D59       -0.00974   0.00022  -0.00766   0.00000  -0.00708  -0.01683
   D60        3.08988   0.00008  -0.01009   0.00000  -0.00911   3.08077
   D61       -3.11581  -0.00002   0.00494   0.00000   0.00441  -3.11140
   D62       -0.01619  -0.00015   0.00251   0.00000   0.00239  -0.01380
   D63        0.00190   0.00009  -0.00185   0.00000  -0.00159   0.00031
   D64        2.90361  -0.00045  -0.01047   0.00000  -0.00852   2.89509
   D65       -3.09759   0.00022   0.00058   0.00000   0.00048  -3.09712
   D66       -0.19588  -0.00031  -0.00804   0.00000  -0.00645  -0.20234
   D67       -2.09850   0.00251   0.01081   0.00000   0.01081  -2.08769
   D68        1.06738  -0.00212  -0.00184   0.00000  -0.00058   1.06681
   D69        2.69273   0.00045  -0.01454   0.00000  -0.01189   2.68084
   D70       -0.47318   0.00089  -0.11804   0.00000  -0.11222  -0.58540
   D71        1.33015   0.00221   0.02746   0.00000   0.02576   1.35591
   D72       -1.78715  -0.00242   0.01481   0.00000   0.01437  -1.77278
   D73       -0.16180   0.00014   0.00211   0.00000   0.00306  -0.15874
   D74        2.95547   0.00059  -0.10139   0.00000  -0.09727   2.85820
   D75       -1.06224   0.00005  -0.00689   0.00000  -0.00733  -1.06957
   D76        3.10280  -0.00053   0.00791   0.00000   0.00752   3.11032
   D77        1.07390   0.00038  -0.00158   0.00000  -0.00231   1.07160
   D78        1.04630   0.00002  -0.00721   0.00000  -0.00717   1.03913
   D79       -1.07185  -0.00056   0.00760   0.00000   0.00768  -1.06416
   D80       -3.10074   0.00035  -0.00189   0.00000  -0.00214  -3.10288
   D81        3.13905   0.00009  -0.00666   0.00000  -0.00524   3.13381
   D82        1.02091  -0.00049   0.00815   0.00000   0.00961   1.03052
   D83       -1.00799   0.00042  -0.00135   0.00000  -0.00021  -1.00820
   D84        0.30427  -0.00043   0.01749   0.00000   0.01714   0.32141
   D85       -2.81688  -0.00056   0.03517   0.00000   0.03353  -2.78335
   D86        2.41685   0.00062  -0.00261   0.00000  -0.00208   2.41477
   D87       -0.70430   0.00050   0.01507   0.00000   0.01432  -0.68998
   D88       -1.82653  -0.00033   0.00805   0.00000   0.00808  -1.81845
   D89        1.33550  -0.00045   0.02572   0.00000   0.02448   1.35998
   D90       -3.10080  -0.00132   0.04416   0.00000   0.04179  -3.05902
   D91        0.01023  -0.00027   0.00451   0.00000   0.00374   0.01397
   D92        0.02322  -0.00122   0.02901   0.00000   0.02787   0.05109
   D93        3.13425  -0.00017  -0.01064   0.00000  -0.01018   3.12408
   D94        3.10452   0.00104  -0.04103   0.00000  -0.03950   3.06502
   D95       -0.01072   0.00003  -0.01644   0.00000  -0.01580  -0.02652
   D96       -0.02118   0.00089  -0.02710   0.00000  -0.02615  -0.04733
   D97       -3.13642  -0.00011  -0.00251   0.00000  -0.00245  -3.13886
   D98       -0.01678   0.00108  -0.02033   0.00000  -0.01950  -0.03629
   D99        2.93850   0.00121  -0.04545   0.00000  -0.04302   2.89548
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   D101      -0.17526   0.00025  -0.00936   0.00000  -0.00852  -0.18378
   D102       0.01167  -0.00024   0.01560   0.00000   0.01484   0.02650
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   D104       3.12687   0.00077  -0.00901   0.00000  -0.00884   3.11803
   D105       0.01587   0.00019  -0.00305   0.00000  -0.00292   0.01295
   D106       0.00293  -0.00050   0.00265   0.00000   0.00260   0.00553
   D107      -2.95514  -0.00049   0.03019   0.00000   0.02991  -2.92523
   D108       3.11391   0.00010  -0.00329   0.00000  -0.00332   3.11059
   D109       0.15584   0.00010   0.02425   0.00000   0.02398   0.17983
   D110       0.22905  -0.00049   0.06607   0.00000   0.06221   0.29126
   D111       1.73292   0.00083   0.05557   0.00000   0.05106   1.78398
   D112      -3.07943   0.00116   0.05087   0.00000   0.04745  -3.03199
   D113      -1.38808   0.00045   0.02469   0.00000   0.02499  -1.36309
   D114      -3.13213  -0.00036   0.03674   0.00000   0.03439  -3.09774
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   D116      -0.15742   0.00129   0.02154   0.00000   0.01962  -0.13780
   D117       1.53393   0.00058  -0.00464   0.00000  -0.00284   1.53109
   D118       0.06544  -0.00068  -0.05576   0.00000  -0.05523   0.01020
   D119      -2.53196   0.00372  -0.08489   0.00000  -0.08334  -2.61531
   D120       0.06556  -0.00071   0.02876   0.00000   0.02733   0.09289
   D121      -1.44929  -0.00200   0.04119   0.00000   0.04117  -1.40812
   D122      -2.91057  -0.00189   0.04452   0.00000   0.04284  -2.86772
   D123       1.67523  -0.00160   0.08733   0.00000   0.08462   1.75985
   D124      -2.40559   0.00122   0.00218   0.00000   0.00139  -2.40421
   D125       2.36274  -0.00007   0.01461   0.00000   0.01523   2.37797
   D126       0.90146   0.00004   0.01794   0.00000   0.01690   0.91836
   D127      -0.79593   0.00032   0.06075   0.00000   0.05868  -0.73725
   D128       0.82029   0.00079   0.00356   0.00000   0.00162   0.82191
   D129      -2.34058   0.00024   0.00046   0.00000  -0.00112  -2.34171
   D130       0.10228  -0.00063  -0.00452   0.00000  -0.00480   0.09748
   D131      -3.09298  -0.00115  -0.00637   0.00000  -0.00628  -3.09926
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   D134      -1.16213   0.00024   0.00135   0.00000   0.00067  -1.16146
   D135       0.88425   0.00027   0.00143   0.00000   0.00172   0.88598
   D136       3.01165   0.00028   0.00156   0.00000   0.00124   3.01289
   D137       1.96111  -0.00028  -0.00163   0.00000  -0.00198   1.95913
   D138      -2.27569  -0.00026  -0.00154   0.00000  -0.00093  -2.27662
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   D140       3.09581  -0.00007   0.01950   0.00000   0.02085   3.11666
   D141       1.38598  -0.00015  -0.01433   0.00000  -0.01032   1.37566
   D142      -1.60420   0.00341   0.00235   0.00000   0.00426  -1.59995
   D143      -0.14645   0.00008   0.00301   0.00000   0.00579  -0.14066
   D144       0.64836   0.00005   0.01852   0.00000   0.00829   0.65665
   D145      -1.37350  -0.00125  -0.00634   0.00000  -0.00611  -1.37961
   D146       0.65279  -0.00094  -0.00496   0.00000  -0.00408   0.64871
   D147       2.72758  -0.00104  -0.00426   0.00000  -0.00438   2.72320
   D148       1.82163  -0.00073  -0.00449   0.00000  -0.00458   1.81705
   D149      -2.43526  -0.00041  -0.00311   0.00000  -0.00255  -2.43781
   D150      -0.36047  -0.00052  -0.00241   0.00000  -0.00285  -0.36332
   D151       0.74567  -0.00088  -0.00314   0.00000  -0.00316   0.74251
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   D153      -1.32907  -0.00059  -0.00269   0.00000  -0.00358  -1.33265
   D154       1.73788  -0.00090  -0.00351   0.00000  -0.00457   1.73330
   D155       2.89957  -0.00045  -0.00290   0.00000  -0.00281   2.89676
   D156      -0.31667  -0.00076  -0.00372   0.00000  -0.00381  -0.32048
   D157       0.91017   0.00173   0.01386   0.00000   0.01263   0.92280
   D158      -2.15181   0.00206   0.01458   0.00000   0.01349  -2.13832
   D159       0.00428   0.00021   0.00018   0.00000   0.00021   0.00449
   D160      -2.90039   0.00094   0.00418   0.00000   0.00401  -2.89638
   D161       3.06865  -0.00003  -0.00057   0.00000  -0.00066   3.06799
   D162       0.16398   0.00070   0.00343   0.00000   0.00314   0.16712
   D163      -2.67028  -0.00177  -0.04080   0.00000  -0.03876  -2.70904
   D164       0.47217   0.00321  -0.02320   0.00000  -0.02248   0.44969
   D165      -1.16563   0.00014  -0.01023   0.00000  -0.01036  -1.17599
   D166       1.99857  -0.00027   0.09745   0.00000   0.09394   2.09251
   D167      -2.49005  -0.00044  -0.00259   0.00000  -0.00194  -2.49200
   D168      -0.39969  -0.00048  -0.00274   0.00000  -0.00270  -0.40240
   D169       1.67579  -0.00049  -0.00466   0.00000  -0.00350   1.67230
   D170       0.88526   0.00024   0.00133   0.00000   0.00188   0.88714
   D171       2.97561   0.00020   0.00118   0.00000   0.00112   2.97674
   D172      -1.23208   0.00018  -0.00074   0.00000   0.00033  -1.23175
   D173      -2.46100   0.00005   0.00944   0.00000   0.02752  -2.43348
   D174      -0.75356   0.00023   0.04401   0.00000   0.05065  -0.70291
   D175       2.23712  -0.00342   0.02710   0.00000   0.03519   2.27231
   D176       0.77755   0.00001   0.00938   0.00000   0.02337   0.80092
   D177       1.65472  -0.00271  -0.03775   0.00000  -0.03283   1.62189
   D178      -2.52837  -0.00446  -0.02636   0.00000  -0.03485  -2.56323
   D179      -0.44160  -0.00335  -0.04160   0.00000  -0.02732  -0.46892
   D180      -0.41711   0.00190   0.00737   0.00000   0.00055  -0.41657
   D181       1.68297   0.00015   0.01876   0.00000  -0.00147   1.68150
   D182      -2.51344   0.00126   0.00351   0.00000   0.00606  -2.50738
   D183      -2.52316  -0.00021  -0.01594   0.00000   0.00220  -2.52096
   D184      -0.42308  -0.00196  -0.00455   0.00000   0.00018  -0.42289
   D185       1.66370  -0.00085  -0.01980   0.00000   0.00771   1.67141
   D186       2.30901   0.00284   0.02781   0.00000   0.04171   2.35072
   D187      -1.88054   0.00247   0.02629   0.00000   0.03007  -1.85047
   D188       0.21263   0.00240   0.02383   0.00000   0.02354   0.23616
   D189      -1.90003  -0.00089  -0.01269   0.00000   0.00069  -1.89934
   D190       0.19361  -0.00125  -0.01420   0.00000  -0.01095   0.18266
   D191       2.28678  -0.00133  -0.01666   0.00000  -0.01748   2.26929
   D192       0.20219  -0.00002   0.00295   0.00000   0.00752   0.20970
   D193       2.29583  -0.00039   0.00144   0.00000  -0.00412   2.29170
   D194      -1.89419  -0.00046  -0.00102   0.00000  -0.01066  -1.90485
   D195       2.99423   0.00062  -0.01094   0.00000  -0.00519   2.98904
   D196      -0.14163  -0.00016  -0.00127   0.00000  -0.00239  -0.14402
   D197       0.87272  -0.00512  -0.06516   0.00000  -0.05989   0.81283
   D198      -2.26313  -0.00590  -0.05549   0.00000  -0.05709  -2.32022
   D199      -1.18082   0.00448   0.01655   0.00000   0.03015  -1.15067
   D200       1.96651   0.00370   0.02623   0.00000   0.03295   1.99946
   D201      -2.30028  -0.00047   0.00908   0.00000  -0.01034  -2.31062
   D202       0.83623   0.00012   0.00044   0.00000  -0.01330   0.82293
   D203      -0.00580  -0.00022  -0.00965   0.00000  -0.00803  -0.01382
   D204       3.13978   0.00093  -0.00169   0.00000  -0.00192   3.13785
   D205      -3.14148  -0.00107   0.00023   0.00000  -0.00605   3.13566
   D206       0.00410   0.00009   0.00819   0.00000   0.00005   0.00415
         Item               Value     Threshold  Converged?
 Maximum Force            0.082227     0.000450     NO 
 RMS     Force            0.005518     0.000300     NO 
 Maximum Displacement     4.958988     0.001800     NO 
 RMS     Displacement     0.741906     0.001200     NO 
 Predicted change in Energy=-3.905756D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.333780    0.652989    2.092220
      2          6           0        6.240667    0.423208    0.874022
      3          6           0        5.677595    1.004255   -0.451646
      4          6           0        4.319295    0.391311   -0.798706
      5          8           0        4.177898   -0.870855   -0.693811
      6          8           0        3.325228    1.206075   -1.168466
      7          6           0        2.662397   -3.750843    3.879277
      8          6           0        1.634081   -4.501420    3.006188
      9          6           0        0.825246   -3.659985    2.036913
     10          6           0        0.685281   -2.295473    1.759718
     11          7           0       -0.014604   -4.297357    1.107549
     12          6           0       -0.591591   -3.352253    0.302556
     13          7           0       -0.193570   -2.125240    0.664714
     14          6           0       -4.993291   -0.687369    3.243887
     15          6           0       -5.553796    0.037606    2.002679
     16          6           0       -4.470394    0.165490    0.981797
     17          6           0       -3.277426   -0.521933    0.860267
     18          7           0       -4.473228    1.098721   -0.070423
     19          6           0       -3.277931    0.990541   -0.743833
     20          7           0       -2.540479    0.017832   -0.191190
     21          1           0        4.379467    0.157371    1.911509
     22          1           0        5.170748    1.726076    2.262793
     23          1           0        5.782093    0.225306    3.002178
     24          1           0        7.236039    0.855171    1.052503
     25          1           0        6.369605   -0.659320    0.743457
     26          1           0        5.566236    2.095340   -0.431706
     27          1           0        6.397248    0.749510   -1.243549
     28          1           0        3.405010   -3.234260    3.257488
     29          1           0        3.193712   -4.457851    4.527676
     30          1           0        2.172504   -3.007649    4.522558
     31          1           0        2.181316   -5.261522    2.425986
     32          1           0        0.940437   -5.050002    3.664069
     33          1           0        1.176023   -1.451221    2.214949
     34          1           0       -0.137637   -5.299339    1.020118
     35          1           0       -1.238881   -3.570451   -0.530961
     36          1           0       -4.649469   -1.698479    2.992597
     37          1           0       -4.149661   -0.135210    3.680513
     38          1           0       -5.771283   -0.785274    4.010903
     39          1           0       -5.917805    1.033782    2.297323
     40          1           0       -6.424102   -0.499311    1.592063
     41          1           0       -2.880711   -1.311001    1.477744
     42          1           0       -5.207871    1.767182   -0.268759
     43          1           0       -2.968088    1.616331   -1.565449
     44          8           0        1.469278   -0.440163   -1.143807
     45          1           0        2.102132   -1.161057   -0.911941
     46          1           0        2.153771    0.404123   -1.236084
     47          6           0       -1.530460   -1.631548   -3.356065
     48          8           0       -1.114954   -1.744671   -2.163150
     49          7           0       -0.904851   -0.823489   -4.263621
     50          6           0        0.354062   -0.118194   -3.979517
     51          6           0        0.168567    1.157267   -3.140719
     52          8           0       -0.630067    1.155882   -2.143082
     53          7           0        0.944905    2.211960   -3.457541
     54          1           0        0.997491   -0.762278   -3.363896
     55          1           0        0.862057    0.092821   -4.926287
     56          1           0       -1.302125   -0.742549   -5.192362
     57          1           0        1.601081    2.112839   -4.226454
     58          6           0        1.113065    3.391606   -2.584765
     59          1           0        1.174152    4.297623   -3.196648
     60          1           0        0.249323    3.456544   -1.918610
     61          1           0        2.024821    3.260479   -1.987266
     62          6           0       -2.735492   -2.415798   -3.845610
     63          1           0       -2.487994   -3.484991   -3.854675
     64          1           0       -3.565641   -2.274033   -3.145171
     65          1           0       -3.059628   -2.127102   -4.850789
     66         30           0       -0.476710   -0.347676   -0.567681
     67          6           0       -0.262742    4.793898    2.318178
     68          1           0       -1.256071    4.876681    1.787881
     69          1           0        0.403455    5.589766    1.932210
     70          6           0        0.405563    3.362010    1.931039
     71          1           0        1.084188    3.432711    1.059920
     72          1           0        0.988402    2.975803    2.780259
     73          8           0       -0.108615    1.115295    1.079196
     74          6           0       -0.522657    2.209407    1.546821
     75          7           0       -1.826603    2.304544    1.677912
     76          1           0       -2.287728    3.156884    2.057719
     77          1           0       -2.437371    1.495403    1.401569
     78          6           0       -0.500818    5.093239    3.886019
     79          1           0        0.035155    4.339582    4.525274
     80          1           0       -0.120739    6.104967    4.204678
     81          1           0       -1.591522    5.071528    4.143941
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0894760      0.0706886      0.0696019
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4735.7399827683 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32624 LenP2D=  116679.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.65D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.763244    0.623877    0.158985   -0.054412 Ang=  80.50 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.93569392     A.U. after   13 cycles
            NFock= 13  Conv=0.64D-08     -V/T= 1.9786
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32624 LenP2D=  116679.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002203160    0.002775333    0.001295173
      3        6           0.000700510   -0.000581833   -0.001885637
      4        6           0.002116776    0.003375801   -0.005850971
      5        8           0.007654736   -0.002467147    0.006793535
      6        8          -0.002125031    0.000474514    0.003631150
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000315833    0.000192859    0.000072320
      9        6          -0.002722682   -0.000793949   -0.005720063
     10        6           0.001215802    0.000258993    0.009427837
     11        7          -0.001029108    0.000998388    0.000804582
     12        6           0.003131519    0.002015486   -0.000646476
     13        7          -0.001622929   -0.004102211   -0.001247262
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001031466   -0.002495978   -0.001282695
     16        6           0.008813035    0.002914741   -0.001030714
     17        6          -0.003250877   -0.001935943   -0.001476961
     18        7          -0.003430238   -0.003048114   -0.000846489
     19        6           0.002538632    0.004018249    0.004548303
     20        7          -0.001311673    0.011814300    0.004150765
     21        1           0.004984763   -0.002710191   -0.001895102
     22        1           0.001946143   -0.001139628   -0.000179174
     23        1           0.000966776    0.001238108   -0.000723156
     24        1          -0.000118171   -0.000057332   -0.000259365
     25        1          -0.000681502    0.001939168   -0.000202162
     26        1          -0.002286858   -0.002300427    0.000078772
     27        1           0.002407369    0.002242850   -0.000842676
     28        1           0.000470353   -0.000783647   -0.000153945
     29        1           0.000754546    0.000616325    0.000008421
     30        1          -0.000565197    0.000429079    0.000317606
     31        1           0.001419620    0.000122270   -0.000075073
     32        1          -0.000375259    0.000510472   -0.000065113
     33        1          -0.000005400   -0.000491310    0.000130485
     34        1          -0.000751354   -0.000001543   -0.000953883
     35        1          -0.000318608   -0.000256082   -0.000410903
     36        1           0.000471909   -0.000509597   -0.000612577
     37        1           0.001633223    0.000313097    0.000442061
     38        1          -0.000953582    0.000152998    0.000445711
     39        1           0.000151249    0.000493115    0.000390168
     40        1          -0.002064474   -0.001446013    0.000595515
     41        1          -0.000010040    0.001234944   -0.000590101
     42        1           0.000409126   -0.000116444    0.000691143
     43        1          -0.000069566   -0.000473767    0.001085459
     44        8          -0.000416679    0.003867067   -0.003371820
     45        1          -0.000422499   -0.000896459   -0.000922349
     46        1          -0.005063083   -0.005447488    0.000806460
     47        6          -0.001071663    0.001933566   -0.000214041
     48        8           0.004140170    0.001410974    0.002424502
     49        7           0.000009444   -0.000471246   -0.000435646
     50        6           0.000918663    0.000027235   -0.000446857
     51        6          -0.001286578    0.001077404    0.002405997
     52        8           0.001505294    0.002136441   -0.003970138
     53        7           0.000354828   -0.000193283    0.000307210
     54        1           0.000172225   -0.000062191   -0.001055791
     55        1           0.000431519   -0.000070511    0.000137565
     56        1          -0.000302186   -0.000112295   -0.000046226
     57        1          -0.000058340   -0.000639621   -0.000205942
     58        6          -0.000637602   -0.000998012    0.001297470
     59        1          -0.000436953   -0.000474738    0.000312669
     60        1          -0.000275010    0.000644717    0.000179416
     61        1          -0.000031546    0.000389900   -0.000349935
     62        6          -0.000539220   -0.000390896   -0.000211201
     63        1          -0.000026849    0.000107017   -0.000658259
     64        1          -0.000265952    0.000350259    0.000305262
     65        1          -0.000126512   -0.000118598    0.000001435
     66       30          -0.009751323   -0.007432704    0.005986373
     67        6           0.003755184   -0.008248440    0.009136119
     68        1          -0.018882132   -0.001821175   -0.000721895
     69        1           0.007051419   -0.001541025    0.005872625
     70        6           0.006309383   -0.002600006   -0.015617080
     71        1          -0.001615572   -0.006545510   -0.006755485
     72        1          -0.003904910    0.003482164   -0.002513586
     73        8          -0.024279565    0.011117351    0.028076086
     74        6          -0.018929717    0.004330616    0.005273144
     75        7           0.073631063   -0.019778953   -0.045756826
     76        1          -0.005401580    0.003385814    0.023263537
     77        1          -0.028006121   -0.004302704   -0.022531611
     78        6          -0.001291175    0.000564648    0.006594969
     79        1           0.008371341    0.010425099   -0.009384936
     80        1           0.009289134    0.005149150    0.016262395
     81        1          -0.013148209    0.003394746    0.005680037
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.073631063 RMS     0.007797938

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.055168081 RMS     0.006840883
 Search for a local minimum.
 Step number   3 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    3    2
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.53500.
 Iteration  1 RMS(Cart)=  0.32329935 RMS(Int)=  0.00838911
 Iteration  2 RMS(Cart)=  0.08484636 RMS(Int)=  0.00048088
 Iteration  3 RMS(Cart)=  0.00202414 RMS(Int)=  0.00017736
 Iteration  4 RMS(Cart)=  0.00000160 RMS(Int)=  0.00017736
 Iteration  5 RMS(Cart)=  0.00000037 RMS(Int)=  0.00017736
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686   0.00234  -0.00001   0.00000   0.00000  -9.63686
    Y1       -2.07506   0.00068   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32601   0.00257   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78568  -0.00218   0.00001   0.00000   0.00000  -3.78568
    Y7       -8.02400  -0.00256   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71706   0.00407  -0.00001   0.00000   0.00000   5.71706
   X14        9.40213  -0.00316   0.00000   0.00000   0.00000   9.40213
   Y14       -7.00579   0.00595   0.00000   0.00000   0.00000  -7.00579
   Z14       -2.60756   0.00047   0.00001   0.00000   0.00000  -2.60756
    R1        2.90259   0.00734   0.00483   0.00000   0.00496   2.90755
    R2        2.06059   0.00439   0.00438   0.00000   0.00430   2.06488
    R3        2.07628  -0.00003  -0.00014   0.00000  -0.00015   2.07614
    R4        2.08035  -0.00169  -0.00222   0.00000  -0.00219   2.07816
    R5        2.93490  -0.00335  -0.00349   0.00000  -0.00351   2.93138
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   A144       2.05899   0.00045  -0.07765   0.00000  -0.07765   1.98135
   A145       1.93664   0.00107  -0.00643   0.00000  -0.00637   1.93027
   A146       1.97310  -0.00753  -0.02682   0.00000  -0.02675   1.94635
   A147       1.94279   0.00180  -0.00840   0.00000  -0.00832   1.93447
   A148       1.85491   0.00327   0.02235   0.00000   0.02240   1.87731
   A149       1.89658  -0.00163   0.00010   0.00000   0.00015   1.89673
   A150       1.85514   0.00326   0.02134   0.00000   0.02143   1.87657
   A151       2.82989   0.00842   0.02730   0.00000   0.02732   2.85721
   A152       3.24939  -0.00180  -0.00998   0.00000  -0.00994   3.23946
   A153       3.30692   0.00231  -0.00825   0.00000  -0.00807   3.29886
   A154       3.16787  -0.00179  -0.02336   0.00000  -0.02341   3.14445
   A155       3.07720   0.00133  -0.00212   0.00000  -0.00219   3.07501
   A156       3.32325  -0.00150  -0.00790   0.00000  -0.00785   3.31540
   A157       3.12869  -0.00299  -0.00609   0.00000  -0.00602   3.12267
   A158       3.26624  -0.01062  -0.05367   0.00000  -0.05369   3.21255
    D1        1.06746  -0.00029  -0.00274   0.00000  -0.00272   1.06474
    D2       -3.07682  -0.00091  -0.00799   0.00000  -0.00799  -3.08481
    D3       -1.03026   0.00038  -0.00531   0.00000  -0.00527  -1.03553
    D4       -1.04010  -0.00003   0.00022   0.00000   0.00017  -1.03992
    D5        1.09880  -0.00065  -0.00503   0.00000  -0.00509   1.09371
    D6       -3.13782   0.00064  -0.00234   0.00000  -0.00237  -3.14019
    D7       -3.13797   0.00030   0.00330   0.00000   0.00333  -3.13464
    D8       -0.99907  -0.00032  -0.00195   0.00000  -0.00194  -1.00101
    D9        1.04750   0.00097   0.00074   0.00000   0.00078   1.04827
   D10       -1.03632  -0.00061  -0.01142   0.00000  -0.01133  -1.04766
   D11        1.09688  -0.00099  -0.01483   0.00000  -0.01484   1.08205
   D12       -3.11228  -0.00047  -0.01382   0.00000  -0.01375  -3.12603
   D13        3.09225   0.00035  -0.00295   0.00000  -0.00290   3.08935
   D14       -1.05772  -0.00003  -0.00636   0.00000  -0.00641  -1.06413
   D15        1.01630   0.00049  -0.00535   0.00000  -0.00532   1.01098
   D16        1.06211   0.00034  -0.00494   0.00000  -0.00490   1.05720
   D17       -3.08787  -0.00004  -0.00835   0.00000  -0.00841  -3.09628
   D18       -1.01385   0.00048  -0.00734   0.00000  -0.00732  -1.02117
   D19       -0.79195  -0.00358  -0.02897   0.00000  -0.02901  -0.82096
   D20        2.32303  -0.00474  -0.03444   0.00000  -0.03450   2.28853
   D21       -2.97432   0.00092  -0.01584   0.00000  -0.01582  -2.99014
   D22        0.14066  -0.00023  -0.02130   0.00000  -0.02132   0.11935
   D23        1.26252   0.00064  -0.01627   0.00000  -0.01628   1.24624
   D24       -1.90568  -0.00052  -0.02173   0.00000  -0.02178  -1.92746
   D25        2.96048  -0.00283  -0.00729   0.00000  -0.00749   2.95299
   D26       -0.15327  -0.00146  -0.00145   0.00000  -0.00163  -0.15490
   D27       -2.99635   0.00355   0.01485   0.00000   0.01503  -2.98133
   D28        0.11737   0.00246   0.00942   0.00000   0.00952   0.12689
   D29        0.10541  -0.00185  -0.02737   0.00000  -0.02738   0.07803
   D30       -0.04784  -0.00260  -0.02597   0.00000  -0.02570  -0.07353
   D31        2.46477  -0.00006  -0.02843   0.00000  -0.02842   2.43634
   D32       -1.04001  -0.00019  -0.00198   0.00000  -0.00183  -1.04184
   D33        1.08133  -0.00079  -0.00134   0.00000  -0.00120   1.08013
   D34        3.08877   0.00077   0.00383   0.00000   0.00389   3.09266
   D35       -3.12880  -0.00008  -0.00192   0.00000  -0.00197  -3.13077
   D36       -1.00746  -0.00068  -0.00127   0.00000  -0.00133  -1.00879
   D37        0.99997   0.00088   0.00389   0.00000   0.00376   1.00373
   D38        1.06868  -0.00011  -0.00212   0.00000  -0.00212   1.06656
   D39       -3.09317  -0.00071  -0.00147   0.00000  -0.00148  -3.09465
   D40       -1.08574   0.00085   0.00369   0.00000   0.00361  -1.08213
   D41       -0.09507   0.00066   0.00636   0.00000   0.00623  -0.08884
   D42        3.01448   0.00069   0.00977   0.00000   0.00960   3.02408
   D43       -2.21165   0.00028   0.00488   0.00000   0.00484  -2.20682
   D44        0.89789   0.00031   0.00829   0.00000   0.00821   0.90610
   D45        2.06031  -0.00061  -0.00073   0.00000  -0.00072   2.05959
   D46       -1.11333  -0.00058   0.00267   0.00000   0.00265  -1.11068
   D47        3.08700   0.00134   0.01054   0.00000   0.01042   3.09742
   D48        0.00900  -0.00009   0.00034   0.00000   0.00032   0.00932
   D49       -0.02572   0.00123   0.00722   0.00000   0.00711  -0.01861
   D50       -3.10372  -0.00020  -0.00297   0.00000  -0.00299  -3.10671
   D51       -3.09280  -0.00101  -0.00882   0.00000  -0.00866  -3.10147
   D52        0.00188  -0.00021  -0.00266   0.00000  -0.00260  -0.00072
   D53        0.02584  -0.00115  -0.00672   0.00000  -0.00664   0.01920
   D54        3.12052  -0.00036  -0.00057   0.00000  -0.00057   3.11995
   D55        0.01643  -0.00088  -0.00518   0.00000  -0.00509   0.01133
   D56       -2.86419  -0.00136  -0.01520   0.00000  -0.01508  -2.87927
   D57        3.10067   0.00036   0.00382   0.00000   0.00378   3.10445
   D58        0.22006  -0.00012  -0.00620   0.00000  -0.00621   0.21385
   D59       -0.01683   0.00068   0.00379   0.00000   0.00375  -0.01308
   D60        3.08077   0.00054   0.00487   0.00000   0.00478   3.08555
   D61       -3.11140  -0.00008  -0.00236   0.00000  -0.00231  -3.11371
   D62       -0.01380  -0.00023  -0.00128   0.00000  -0.00128  -0.01508
   D63        0.00031   0.00017   0.00085   0.00000   0.00084   0.00114
   D64        2.89509  -0.00021   0.00456   0.00000   0.00436   2.89945
   D65       -3.09712   0.00030  -0.00025   0.00000  -0.00021  -3.09733
   D66       -0.20234  -0.00009   0.00345   0.00000   0.00331  -0.19902
   D67       -2.08769  -0.00676  -0.00578   0.00000  -0.00585  -2.09354
   D68        1.06681  -0.00377   0.00031   0.00000   0.00017   1.06697
   D69        2.68084   0.00085   0.00636   0.00000   0.00619   2.68703
   D70       -0.58540   0.01147   0.06004   0.00000   0.05988  -0.52552
   D71        1.35591  -0.00708  -0.01378   0.00000  -0.01375   1.34216
   D72       -1.77278  -0.00408  -0.00769   0.00000  -0.00774  -1.78051
   D73       -0.15874   0.00053  -0.00164   0.00000  -0.00171  -0.16046
   D74        2.85820   0.01115   0.05204   0.00000   0.05197   2.91017
   D75       -1.06957  -0.00012   0.00392   0.00000   0.00392  -1.06566
   D76        3.11032  -0.00117  -0.00402   0.00000  -0.00399   3.10633
   D77        1.07160   0.00086   0.00123   0.00000   0.00131   1.07291
   D78        1.03913   0.00002   0.00383   0.00000   0.00374   1.04287
   D79       -1.06416  -0.00102  -0.00411   0.00000  -0.00417  -1.06834
   D80       -3.10288   0.00100   0.00115   0.00000   0.00113  -3.10175
   D81        3.13381  -0.00010   0.00280   0.00000   0.00279   3.13660
   D82        1.03052  -0.00115  -0.00514   0.00000  -0.00512   1.02540
   D83       -1.00820   0.00087   0.00011   0.00000   0.00018  -1.00802
   D84        0.32141  -0.00057  -0.00917   0.00000  -0.00913   0.31228
   D85       -2.78335  -0.00026  -0.01794   0.00000  -0.01788  -2.80123
   D86        2.41477   0.00137   0.00111   0.00000   0.00113   2.41590
   D87       -0.68998   0.00167  -0.00766   0.00000  -0.00762  -0.69761
   D88       -1.81845  -0.00053  -0.00432   0.00000  -0.00435  -1.82280
   D89        1.35998  -0.00023  -0.01309   0.00000  -0.01310   1.34688
   D90       -3.05902  -0.00127  -0.02236   0.00000  -0.02232  -3.08134
   D91        0.01397   0.00046  -0.00200   0.00000  -0.00199   0.01198
   D92        0.05109  -0.00148  -0.01491   0.00000  -0.01491   0.03618
   D93        3.12408   0.00024   0.00545   0.00000   0.00542   3.12950
   D94        3.06502   0.00152   0.02113   0.00000   0.02122   3.08623
   D95       -0.02652  -0.00012   0.00845   0.00000   0.00850  -0.01802
   D96       -0.04733   0.00156   0.01399   0.00000   0.01401  -0.03331
   D97       -3.13886  -0.00008   0.00131   0.00000   0.00130  -3.13756
   D98       -0.03629   0.00080   0.01043   0.00000   0.01043  -0.02586
   D99        2.89548   0.00301   0.02302   0.00000   0.02293   2.91841
   D100      -3.11554  -0.00080  -0.00802   0.00000  -0.00799  -3.12353
   D101      -0.18378   0.00141   0.00456   0.00000   0.00451  -0.17927
   D102       0.02650  -0.00094  -0.00794   0.00000  -0.00792   0.01858
   D103      -3.07858  -0.00133  -0.01111   0.00000  -0.01115  -3.08972
   D104       3.11803   0.00067   0.00473   0.00000   0.00478   3.12281
   D105       0.01295   0.00029   0.00156   0.00000   0.00155   0.01450
   D106       0.00553   0.00013  -0.00139   0.00000  -0.00139   0.00413
   D107      -2.92523  -0.00116  -0.01600   0.00000  -0.01617  -2.94140
   D108       3.11059   0.00055   0.00178   0.00000   0.00183   3.11242
   D109       0.17983  -0.00074  -0.01283   0.00000  -0.01294   0.16689
   D110       0.29126  -0.00013  -0.03328   0.00000  -0.03304   0.25822
   D111       1.78398   0.00120  -0.02732   0.00000  -0.02714   1.75684
   D112      -3.03199   0.00137  -0.02538   0.00000  -0.02519  -3.05718
   D113      -1.36309   0.00097  -0.01337   0.00000  -0.01381  -1.37690
   D114      -3.09774   0.00140  -0.01840   0.00000  -0.01818  -3.11592
   D115      -1.60502   0.00272  -0.01243   0.00000  -0.01228  -1.61730
   D116      -0.13780   0.00290  -0.01050   0.00000  -0.01033  -0.14813
   D117       1.53109   0.00250   0.00152   0.00000   0.00105   1.53215
   D118       0.01020   0.00137   0.02955   0.00000   0.02986   0.04006
   D119      -2.61531   0.00716   0.04459   0.00000   0.04493  -2.57037
   D120       0.09289  -0.00095  -0.01462   0.00000  -0.01467   0.07823
   D121      -1.40812  -0.00368  -0.02202   0.00000  -0.02215  -1.43027
   D122      -2.86772  -0.00267  -0.02292   0.00000  -0.02295  -2.89067
   D123       1.75985  -0.00493  -0.04527   0.00000  -0.04518   1.71467
   D124      -2.40421   0.00196  -0.00074   0.00000  -0.00072  -2.40493
   D125       2.37797  -0.00077  -0.00815   0.00000  -0.00820   2.36977
   D126       0.91836   0.00024  -0.00904   0.00000  -0.00900   0.90936
   D127      -0.73725  -0.00201  -0.03139   0.00000  -0.03123  -0.76848
   D128       0.82191   0.00199  -0.00086   0.00000  -0.00065   0.82126
   D129      -2.34171   0.00115   0.00060   0.00000   0.00078  -2.34092
   D130       0.09748  -0.00041   0.00257   0.00000   0.00263   0.10010
   D131      -3.09926  -0.00132   0.00336   0.00000   0.00338  -3.09588
   D132      -3.02296   0.00040   0.00117   0.00000   0.00126  -3.02170
   D133       0.06349  -0.00052   0.00196   0.00000   0.00201   0.06550
   D134      -1.16146   0.00039  -0.00036   0.00000  -0.00034  -1.16180
   D135       0.88598   0.00038  -0.00092   0.00000  -0.00091   0.88507
   D136       3.01289   0.00045  -0.00066   0.00000  -0.00065   3.01224
   D137       1.95913  -0.00042   0.00106   0.00000   0.00104   1.96017
   D138      -2.27662  -0.00043   0.00050   0.00000   0.00048  -2.27614
   D139      -0.14971  -0.00036   0.00076   0.00000   0.00074  -0.14897
   D140       3.11666  -0.00172  -0.01116   0.00000  -0.01136   3.10531
   D141       1.37566   0.00093   0.00552   0.00000   0.00504   1.38070
   D142      -1.59995   0.00350  -0.00228   0.00000  -0.00254  -1.60249
   D143      -0.14066  -0.00126  -0.00310   0.00000  -0.00343  -0.14409
   D144       0.65665   0.00510  -0.00443   0.00000  -0.00266   0.65399
   D145      -1.37961  -0.00148   0.00327   0.00000   0.00325  -1.37636
   D146       0.64871  -0.00151   0.00218   0.00000   0.00217   0.65088
   D147       2.72320  -0.00148   0.00234   0.00000   0.00232   2.72552
   D148       1.81705  -0.00057   0.00245   0.00000   0.00247   1.81953
   D149      -2.43781  -0.00060   0.00136   0.00000   0.00139  -2.43642
   D150      -0.36332  -0.00057   0.00152   0.00000   0.00154  -0.36178
   D151       0.74251  -0.00141   0.00169   0.00000   0.00167   0.74418
   D152      -2.47473  -0.00170   0.00222   0.00000   0.00223  -2.47250
   D153      -1.33265  -0.00089   0.00191   0.00000   0.00190  -1.33075
   D154       1.73330  -0.00119   0.00245   0.00000   0.00246   1.73576
   D155       2.89676  -0.00072   0.00151   0.00000   0.00149   2.89825
   D156      -0.32048  -0.00101   0.00204   0.00000   0.00205  -0.31842
   D157       0.92280   0.00309  -0.00676   0.00000  -0.00668   0.91611
   D158      -2.13832   0.00352  -0.00722   0.00000  -0.00717  -2.14549
   D159       0.00449   0.00046  -0.00011   0.00000  -0.00012   0.00436
   D160      -2.89638   0.00152  -0.00214   0.00000  -0.00215  -2.89854
   D161       3.06799   0.00015   0.00035   0.00000   0.00036   3.06835
   D162       0.16712   0.00121  -0.00168   0.00000  -0.00167   0.16545
   D163      -2.70904   0.00865   0.02074   0.00000   0.02076  -2.68829
   D164       0.44969   0.00586   0.01203   0.00000   0.01211   0.46180
   D165      -1.17599   0.00032   0.00554   0.00000   0.00559  -1.17040
   D166       2.09251  -0.01039  -0.05026   0.00000  -0.05018   2.04233
   D167      -2.49200  -0.00071   0.00104   0.00000   0.00104  -2.49096
   D168      -0.40240  -0.00068   0.00145   0.00000   0.00145  -0.40095
   D169       1.67230  -0.00037   0.00187   0.00000   0.00187   1.67417
   D170       0.88714   0.00027  -0.00101   0.00000  -0.00101   0.88613
   D171       2.97674   0.00030  -0.00060   0.00000  -0.00060   2.97614
   D172      -1.23175   0.00061  -0.00018   0.00000  -0.00018  -1.23193
   D173      -2.43348  -0.00055  -0.01472   0.00000  -0.01614  -2.44962
   D174      -0.70291  -0.00182  -0.02710   0.00000  -0.02683  -0.72974
   D175       2.27231  -0.00416  -0.01883   0.00000  -0.01863   2.25368
   D176       0.80092   0.00129  -0.01250   0.00000  -0.01325   0.78767
   D177       1.62189   0.00102   0.01757   0.00000   0.01729   1.63918
   D178      -2.56323  -0.00336   0.01865   0.00000   0.01882  -2.54440
   D179      -0.46892  -0.00208   0.01462   0.00000   0.01475  -0.45417
   D180      -0.41657   0.00260  -0.00029   0.00000  -0.00057  -0.41714
   D181       1.68150  -0.00178   0.00079   0.00000   0.00096   1.68247
   D182      -2.50738  -0.00049  -0.00324   0.00000  -0.00311  -2.51049
   D183      -2.52096   0.00122  -0.00118   0.00000  -0.00148  -2.52245
   D184      -0.42289  -0.00316  -0.00010   0.00000   0.00005  -0.42285
   D185       1.67141  -0.00187  -0.00413   0.00000  -0.00403   1.66739
   D186       2.35072   0.00040  -0.02231   0.00000  -0.02231   2.32842
   D187      -1.85047   0.00023  -0.01609   0.00000  -0.01607  -1.86654
   D188       0.23616   0.00051  -0.01259   0.00000  -0.01259   0.22357
   D189      -1.89934   0.00109  -0.00037   0.00000  -0.00046  -1.89980
   D190       0.18266   0.00092   0.00586   0.00000   0.00578   0.18844
   D191       2.26929   0.00120   0.00935   0.00000   0.00925   2.27855
   D192       0.20970  -0.00056  -0.00402   0.00000  -0.00394   0.20576
   D193       2.29170  -0.00073   0.00221   0.00000   0.00230   2.29400
   D194      -1.90485  -0.00045   0.00570   0.00000   0.00577  -1.89908
   D195       2.98904   0.00063   0.00278   0.00000   0.00296   2.99199
   D196      -0.14402  -0.00309   0.00128   0.00000   0.00143  -0.14259
   D197       0.81283   0.00290   0.03204   0.00000   0.03127   0.84410
   D198      -2.32022  -0.00082   0.03054   0.00000   0.02974  -2.29048
   D199      -1.15067   0.00071  -0.01613   0.00000  -0.01550  -1.16617
   D200       1.99946  -0.00301  -0.01763   0.00000  -0.01702   1.98244
   D201      -2.31062   0.00832   0.00553   0.00000   0.00551  -2.30511
   D202       0.82293   0.01152   0.00711   0.00000   0.00714   0.83007
   D203      -0.01382   0.00054   0.00429   0.00000   0.00426  -0.00956
   D204       3.13785   0.00583   0.00103   0.00000   0.00100   3.13885
   D205       3.13566  -0.00252   0.00324   0.00000   0.00327   3.13893
   D206       0.00415   0.00277  -0.00003   0.00000   0.00000   0.00415
         Item               Value     Threshold  Converged?
 Maximum Force            0.055168     0.000450     NO 
 RMS     Force            0.006895     0.000300     NO 
 Maximum Displacement     2.843390     0.001800     NO 
 RMS     Displacement     0.400002     0.001200     NO 
 Predicted change in Energy=-1.455238D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.336973   -1.609628    0.184144
      2          6           0        6.135291   -0.421474   -0.380029
      3          6           0        5.589561    0.960764    0.064816
      4          6           0        4.143597    1.159395   -0.390515
      5          8           0        3.828866    0.881122   -1.594820
      6          8           0        3.253249    1.584973    0.510334
      7          6           0        2.261754   -4.075323   -3.582416
      8          6           0        1.056436   -3.418146   -4.287835
      9          6           0        0.305251   -2.390645   -3.469010
     10          6           0        0.379789   -1.929024   -2.154927
     11          7           0       -0.719372   -1.627067   -4.054041
     12          6           0       -1.202439   -0.741340   -3.126336
     13          7           0       -0.560818   -0.894415   -1.960258
     14          6           0       -4.946945   -3.595929    0.442878
     15          6           0       -5.411363   -2.310760    1.158157
     16          6           0       -4.374346   -1.238915    1.019204
     17          6           0       -3.315568   -1.115977    0.136086
     18          7           0       -4.289734   -0.110849    1.852884
     19          6           0       -3.182505    0.619132    1.484670
     20          7           0       -2.575693    0.026235    0.448589
     21          1           0        4.304555   -1.552171   -0.169100
     22          1           0        5.345955   -1.601216    1.282719
     23          1           0        5.765399   -2.564815   -0.152664
     24          1           0        7.190129   -0.498796   -0.079534
     25          1           0        6.100554   -0.465534   -1.475966
     26          1           0        5.634756    1.099304    1.151640
     27          1           0        6.216569    1.733483   -0.402976
     28          1           0        3.006601   -3.323995   -3.292520
     29          1           0        2.746458   -4.793189   -4.254066
     30          1           0        1.948322   -4.617337   -2.680744
     31          1           0        1.421846   -2.932842   -5.206172
     32          1           0        0.355282   -4.204913   -4.608382
     33          1           0        1.053114   -2.224627   -1.367904
     34          1           0       -1.023640   -1.695478   -5.017470
     35          1           0       -1.959789   -0.000317   -3.322167
     36          1           0       -4.797610   -3.421943   -0.629834
     37          1           0       -4.004906   -3.968275    0.865588
     38          1           0       -5.702208   -4.383566    0.547563
     39          1           0       -5.585779   -2.530054    2.222332
     40          1           0       -6.376837   -1.973181    0.750523
     41          1           0       -3.016327   -1.777120   -0.660171
     42          1           0       -4.916645    0.108377    2.617172
     43          1           0       -2.837611    1.514037    1.977153
     44          8           0        1.191206    1.226683   -0.814779
     45          1           0        1.716188    0.952571   -1.602858
     46          1           0        1.989487    1.469915   -0.117697
     47          6           0       -2.176150    3.039395   -1.635558
     48          8           0       -1.665993    1.880472   -1.704469
     49          7           0       -1.517000    4.084893   -1.053378
     50          6           0       -0.131191    3.994670   -0.572759
     51          6           0        0.002884    3.294263    0.788269
     52          8           0       -0.670468    2.235978    1.031036
     53          7           0        0.913295    3.798476    1.643441
     54          1           0        0.450161    3.367889   -1.262759
     55          1           0        0.301121    5.000313   -0.553713
     56          1           0       -1.989488    4.978960   -0.990736
     57          1           0        1.453277    4.606447    1.349493
     58          6           0        1.380479    3.088662    2.850934
     59          1           0        1.532027    3.805702    3.664268
     60          1           0        0.621124    2.359539    3.141766
     61          1           0        2.314838    2.565011    2.613003
     62          6           0       -3.544318    3.329732   -2.224852
     63          1           0       -3.492154    3.233778   -3.316385
     64          1           0       -4.257946    2.583251   -1.861081
     65          1           0       -3.915248    4.330800   -1.982434
     66         30           0       -0.633911    0.520773   -0.310557
     67          6           0        1.510787   -1.903438    4.638593
     68          1           0        0.534379   -1.565702    5.025725
     69          1           0        2.301288   -1.373613    5.176359
     70          6           0        1.611537   -1.518200    3.099505
     71          1           0        2.109332   -0.555087    2.963832
     72          1           0        2.175330   -2.278410    2.565086
     73          8           0        0.271155   -0.910955    1.150669
     74          6           0        0.275722   -1.392139    2.375659
     75          7           0       -0.936985   -1.734055    2.900536
     76          1           0       -1.069048   -2.120309    3.839083
     77          1           0       -1.812858   -1.628564    2.373431
     78          6           0        1.663955   -3.451676    4.932816
     79          1           0        2.023676   -3.982192    4.037866
     80          1           0        2.386507   -3.639559    5.743704
     81          1           0        0.702018   -3.888886    5.238563
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0910373      0.0711308      0.0697838
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4736.9281521963 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32733 LenP2D=  117139.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Lowest energy guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996877   -0.049287    0.054390    0.029131 Ang=  -9.06 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.737097   -0.667188   -0.101684    0.034776 Ang= -85.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.95352979     A.U. after   11 cycles
            NFock= 11  Conv=0.45D-08     -V/T= 1.9786
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32733 LenP2D=  117139.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001442515    0.001915170    0.000835721
      3        6           0.000450571   -0.000410561   -0.001142485
      4        6           0.002631546    0.002506584   -0.005135247
      5        8           0.004901791   -0.001718519    0.004963129
      6        8          -0.001596604    0.000297941    0.002694599
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000224419    0.000303062   -0.000057506
      9        6          -0.001909960   -0.000245586   -0.003928581
     10        6           0.000665524    0.000019403    0.005481056
     11        7          -0.000521290    0.000652100    0.000773917
     12        6           0.002285479    0.001723084   -0.000630253
     13        7          -0.001585675   -0.003534568   -0.000234397
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000767134   -0.001492343   -0.000617022
     16        6           0.004494598    0.001647138   -0.000783345
     17        6          -0.003777447   -0.001586925   -0.001605029
     18        7          -0.002467421   -0.002086186   -0.001230251
     19        6          -0.000112316    0.002213920    0.001704013
     20        7          -0.003558089    0.005442993   -0.000524985
     21        1           0.003429392   -0.001490418   -0.001131968
     22        1           0.001213698   -0.000611861   -0.000666718
     23        1           0.000581014    0.000645298   -0.000417710
     24        1          -0.000124510   -0.000122288   -0.000193057
     25        1          -0.000444845    0.001198491    0.000052786
     26        1          -0.001435652   -0.001513080   -0.000087829
     27        1           0.001478655    0.001569789   -0.000396997
     28        1           0.000242596   -0.000351364   -0.000165177
     29        1           0.000472446    0.000299716    0.000116626
     30        1          -0.000350840    0.000240695    0.000102440
     31        1           0.000934799    0.000117241    0.000076050
     32        1          -0.000190797    0.000193484   -0.000001629
     33        1           0.000127600   -0.000113602   -0.000197915
     34        1          -0.000422653   -0.000014548   -0.000435770
     35        1          -0.000171889   -0.000173492   -0.000322874
     36        1           0.000259819   -0.000316169   -0.000399220
     37        1           0.000764022    0.000193671    0.000252612
     38        1          -0.000485176   -0.000050974    0.000328828
     39        1           0.000146666    0.000341344    0.000108801
     40        1          -0.001034867   -0.000980170    0.000447111
     41        1          -0.000197540    0.000613206   -0.000475655
     42        1           0.000524450    0.000127356    0.000569390
     43        1           0.000064129   -0.000121368    0.000837224
     44        8          -0.001598313    0.005080969   -0.000685558
     45        1          -0.000094053   -0.001305690   -0.000659205
     46        1          -0.003720860   -0.004659510   -0.001242505
     47        6          -0.000970769    0.001062269   -0.000109746
     48        8           0.004410758    0.001984729    0.003228841
     49        7           0.000031292   -0.000146914   -0.000384109
     50        6           0.000543029   -0.000009961   -0.000273036
     51        6          -0.000742057    0.000469592    0.002090423
     52        8           0.001329411    0.002760033   -0.004673623
     53        7           0.000053473   -0.000136545   -0.000139111
     54        1           0.000017993   -0.000177483   -0.000673515
     55        1           0.000249925   -0.000019162    0.000077834
     56        1          -0.000167056   -0.000059151    0.000036516
     57        1          -0.000136293   -0.000331660   -0.000090475
     58        6          -0.000535115   -0.000572880    0.000971204
     59        1          -0.000263967   -0.000278733    0.000158908
     60        1           0.000031219    0.000390366    0.000208437
     61        1          -0.000221127    0.000092906    0.000034565
     62        6          -0.000234610   -0.000188726   -0.000137843
     63        1          -0.000039744    0.000043969   -0.000325686
     64        1          -0.000066640    0.000187088    0.000164577
     65        1          -0.000016978   -0.000048394    0.000015383
     66       30          -0.006105830   -0.008795323    0.004366203
     67        6          -0.001360050   -0.012996334    0.011845898
     68        1          -0.006695148    0.004425088   -0.002148673
     69        1           0.001619588    0.003105586   -0.000064411
     70        6           0.017499120   -0.003013530   -0.027727166
     71        1          -0.002142989   -0.000014052    0.002538201
     72        1          -0.006263644   -0.001512921    0.004251568
     73        8          -0.006282026   -0.006668478   -0.036053188
     74        6           0.016594703    0.013104355    0.057396614
     75        7           0.008626471   -0.007007558   -0.022824170
     76        1          -0.008254438    0.002502866    0.008364796
     77        1          -0.016672786    0.002111943    0.003768218
     78        6           0.002371364    0.008478952    0.003492235
     79        1           0.001000707    0.000163105   -0.003156888
     80        1           0.003508489    0.000935889    0.002944158
     81        1          -0.002500720   -0.001762705    0.001495565
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.057396614 RMS     0.005914113

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.041524246 RMS     0.003433914
 Search for a local minimum.
 Step number   4 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    2    4
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00237
     Eigenvalues ---    0.00237   0.00237   0.00244   0.00251   0.00389
     Eigenvalues ---    0.00529   0.00547   0.00568   0.00669   0.00679
     Eigenvalues ---    0.00702   0.00741   0.00766   0.00766   0.01045
     Eigenvalues ---    0.01067   0.01187   0.01273   0.01283   0.01296
     Eigenvalues ---    0.01338   0.01371   0.01375   0.01464   0.01561
     Eigenvalues ---    0.01611   0.01642   0.01815   0.01828   0.01918
     Eigenvalues ---    0.01927   0.02005   0.02105   0.02133   0.02208
     Eigenvalues ---    0.02269   0.02275   0.02377   0.02396   0.02764
     Eigenvalues ---    0.02912   0.03195   0.03365   0.03389   0.03753
     Eigenvalues ---    0.03834   0.03938   0.04251   0.04506   0.04770
     Eigenvalues ---    0.04790   0.05091   0.05147   0.05294   0.05372
     Eigenvalues ---    0.05376   0.05395   0.05419   0.05444   0.05457
     Eigenvalues ---    0.05477   0.05512   0.05535   0.05619   0.06279
     Eigenvalues ---    0.06437   0.06565   0.06915   0.06956   0.07325
     Eigenvalues ---    0.07482   0.07493   0.07665   0.07959   0.08087
     Eigenvalues ---    0.08390   0.08452   0.08652   0.09013   0.09105
     Eigenvalues ---    0.09480   0.09560   0.09717   0.09787   0.09829
     Eigenvalues ---    0.10007   0.10225   0.11043   0.11933   0.12197
     Eigenvalues ---    0.12301   0.12548   0.12613   0.12881   0.13049
     Eigenvalues ---    0.13150   0.13344   0.13701   0.14293   0.14611
     Eigenvalues ---    0.15515   0.15733   0.15799   0.15967   0.15973
     Eigenvalues ---    0.15973   0.15977   0.15980   0.15985   0.15986
     Eigenvalues ---    0.15990   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16060   0.16125   0.18794
     Eigenvalues ---    0.19933   0.20198   0.21159   0.21815   0.21921
     Eigenvalues ---    0.21947   0.22068   0.22069   0.22289   0.22426
     Eigenvalues ---    0.22650   0.22743   0.22773   0.23441   0.23481
     Eigenvalues ---    0.24533   0.24634   0.24755   0.24770   0.24948
     Eigenvalues ---    0.24949   0.24997   0.25888   0.27712   0.27988
     Eigenvalues ---    0.28055   0.28148   0.28219   0.28515   0.28998
     Eigenvalues ---    0.29286   0.29510   0.30702   0.31533   0.31757
     Eigenvalues ---    0.33581   0.33630   0.33657   0.33671   0.33751
     Eigenvalues ---    0.33756   0.33761   0.33849   0.33886   0.33988
     Eigenvalues ---    0.33998   0.34028   0.34040   0.34049   0.34068
     Eigenvalues ---    0.34092   0.34093   0.34111   0.34165   0.34168
     Eigenvalues ---    0.34285   0.34286   0.34287   0.34300   0.34458
     Eigenvalues ---    0.34577   0.34622   0.34970   0.36236   0.36302
     Eigenvalues ---    0.36311   0.36349   0.36896   0.37160   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37700   0.38482
     Eigenvalues ---    0.39145   0.39596   0.42254   0.42354   0.42963
     Eigenvalues ---    0.45159   0.45241   0.45471   0.45552   0.45603
     Eigenvalues ---    0.45622   0.47698   0.48713   0.48874   0.49148
     Eigenvalues ---    0.49324   0.51487   0.54896   0.55336   0.55728
     Eigenvalues ---    0.56756   0.70774   0.71202   0.745411000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.42827421D-02 EMin= 2.28951778D-03
 Quartic linear search produced a step of -0.00642.
 Iteration  1 RMS(Cart)=  0.35346225 RMS(Int)=  0.00600694
 Iteration  2 RMS(Cart)=  0.01984594 RMS(Int)=  0.00029077
 Iteration  3 RMS(Cart)=  0.00004293 RMS(Int)=  0.00028970
 New curvilinear step failed, DQL= 1.33D-05 SP=-5.81D-04.
 ITry= 1 IFail=1 DXMaxC= 1.74D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.32131516 RMS(Int)=  0.00492290
 Iteration  2 RMS(Cart)=  0.01576093 RMS(Int)=  0.00023514
 Iteration  3 RMS(Cart)=  0.00002753 RMS(Int)=  0.00023461
 New curvilinear step failed, DQL= 1.33D-05 SP=-2.24D-04.
 ITry= 2 IFail=1 DXMaxC= 1.56D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.28803784 RMS(Int)=  0.00392729
 Iteration  2 RMS(Cart)=  0.01248202 RMS(Int)=  0.00018558
 Iteration  3 RMS(Cart)=  0.00002145 RMS(Int)=  0.00018533
 Iteration  4 RMS(Cart)=  0.00000127 RMS(Int)=  0.00018533
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018533
 ITry= 3 IFail=0 DXMaxC= 1.38D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686   0.00242   0.00000   0.00000   0.00000  -9.63686
    Y1       -2.07506   0.00079   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32601   0.00153   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78568  -0.00167   0.00000   0.00000   0.00000  -3.78568
    Y7       -8.02400  -0.00225   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71706   0.00303   0.00000   0.00000   0.00000   5.71706
   X14        9.40213  -0.00313   0.00000   0.00000   0.00000   9.40213
   Y14       -7.00579   0.00398   0.00000   0.00000   0.00000  -7.00579
   Z14       -2.60756   0.00009   0.00000   0.00000   0.00000  -2.60756
    R1        2.90755   0.00477   0.00003   0.01349   0.01038   2.91793
    R2        2.06488   0.00309   0.00003   0.00849   0.00712   2.07201
    R3        2.07614   0.00049   0.00000   0.00072   0.00054   2.07667
    R4        2.07816  -0.00091  -0.00001  -0.00332  -0.00271   2.07545
    R5        2.93138  -0.00157  -0.00002  -0.00418  -0.00334   2.92805
    R6        2.07780   0.00016   0.00000   0.00041   0.00033   2.07813
    R7        2.07373  -0.00020  -0.00001  -0.00107  -0.00086   2.07287
    R8        2.88924  -0.00009  -0.00001   0.00083   0.00095   2.89019
    R9        2.07218  -0.00018   0.00000  -0.00075  -0.00060   2.07157
   R10        2.07789   0.00012   0.00000  -0.00001  -0.00001   2.07789
   R11        2.41030   0.00784   0.00001   0.01101   0.00872   2.41902
   R12        2.52501  -0.00759  -0.00001  -0.01136  -0.00916   2.51584
   R13        3.99469  -0.00107   0.00007  -0.01118  -0.00870   3.98600
   R14        2.67565  -0.00528  -0.00006  -0.03485  -0.02771   2.64794
   R15        2.91673  -0.00109   0.00000  -0.00332  -0.00290   2.91383
   R16        2.07296  -0.00040  -0.00001  -0.00159  -0.00115   2.07182
   R17        2.07128  -0.00036   0.00000  -0.00127  -0.00092   2.07036
   R18        2.07443  -0.00026  -0.00001  -0.00124  -0.00109   2.07333
   R19        2.85999  -0.00513  -0.00004  -0.01783  -0.01440   2.84559
   R20        2.08075  -0.00012  -0.00001  -0.00084  -0.00068   2.08007
   R21        2.08159  -0.00027  -0.00001  -0.00128  -0.00103   2.08056
   R22        2.63579  -0.00781  -0.00005  -0.02077  -0.01665   2.61914
   R23        2.65583   0.00089   0.00000   0.00312   0.00242   2.65825
   R24        2.66783  -0.00454  -0.00003  -0.01381  -0.01110   2.65673
   R25        2.03543   0.00007   0.00000  -0.00029  -0.00024   2.03519
   R26        2.59003   0.00112   0.00002   0.00490   0.00386   2.59389
   R27        1.91363  -0.00054  -0.00001  -0.00169  -0.00136   1.91227
   R28        2.53170  -0.00017   0.00000  -0.00045  -0.00034   2.53136
   R29        2.03621  -0.00031   0.00000  -0.00099  -0.00080   2.03542
   R30        4.10971  -0.00271  -0.00007  -0.03268  -0.02623   4.08348
   R31        2.91470   0.00241   0.00000   0.00721   0.00589   2.92059
   R32        2.07292  -0.00043   0.00000  -0.00150  -0.00126   2.07167
   R33        2.07420  -0.00083  -0.00001  -0.00333  -0.00257   2.07163
   R34        2.07160  -0.00034  -0.00001  -0.00140  -0.00125   2.07035
   R35        2.83053   0.00688   0.00004   0.02170   0.01753   2.84806
   R36        2.07954  -0.00012   0.00000  -0.00053  -0.00043   2.07911
   R37        2.08064  -0.00099  -0.00001  -0.00354  -0.00284   2.07780
   R38        2.61577   0.00432   0.00002   0.00956   0.00767   2.62344
   R39        2.65553   0.00108  -0.00001   0.00231   0.00186   2.65739
   R40        2.63867   0.00423   0.00004   0.00972   0.00790   2.64657
   R41        2.03589  -0.00069   0.00000  -0.00232  -0.00186   2.03403
   R42        2.60097   0.00270   0.00000   0.00495   0.00403   2.60500
   R43        1.91340  -0.00009   0.00000  -0.00043  -0.00034   1.91306
   R44        2.53055  -0.00144  -0.00001  -0.00326  -0.00260   2.52795
   R45        2.03735  -0.00040   0.00000  -0.00119  -0.00095   2.03640
   R46        4.04922  -0.00062   0.00014  -0.00273  -0.00195   4.04727
   R47        1.86290  -0.00196  -0.00001  -0.00418  -0.00314   1.85976
   R48        2.05480  -0.00217  -0.00004  -0.00727  -0.00561   2.04919
   R49        3.81874  -0.00300  -0.00011  -0.01531  -0.01206   3.80669
   R50        2.39639   0.00067   0.00000   0.00051   0.00043   2.39682
   R51        2.58173  -0.00008  -0.00001  -0.00096  -0.00075   2.58098
   R52        2.86806  -0.00043  -0.00001  -0.00199  -0.00161   2.86645
   R53        4.16468   0.00511  -0.00011   0.04524   0.03606   4.20073
   R54        2.77706  -0.00073  -0.00001  -0.00345  -0.00277   2.77429
   R55        1.91462  -0.00014   0.00000  -0.00048  -0.00038   1.91424
   R56        2.90363  -0.00073  -0.00001  -0.00280  -0.00220   2.90143
   R57        2.07605  -0.00029   0.00000  -0.00108  -0.00087   2.07519
   R58        2.06886  -0.00009   0.00000  -0.00036  -0.00029   2.06857
   R59        2.41435   0.00100   0.00000   0.00156   0.00126   2.41561
   R60        2.54545  -0.00030   0.00000  -0.00090  -0.00072   2.54473
   R61        4.11559   0.00266  -0.00006   0.02524   0.02009   4.13567
   R62        1.91861  -0.00024   0.00000  -0.00081  -0.00065   1.91796
   R63        2.79023  -0.00065  -0.00001  -0.00259  -0.00208   2.78816
   R64        2.06890  -0.00028   0.00000  -0.00085  -0.00068   2.06823
   R65        2.06389  -0.00032  -0.00001  -0.00130  -0.00104   2.06285
   R66        2.07341   0.00016  -0.00001   0.00010   0.00007   2.07348
   R67        2.07300  -0.00033  -0.00001  -0.00134  -0.00107   2.07192
   R68        2.06908  -0.00024   0.00000  -0.00102  -0.00082   2.06826
   R69        2.06879  -0.00005   0.00000  -0.00023  -0.00018   2.06861
   R70        4.22732  -0.00436   0.00004  -0.04775  -0.03816   4.18915
   R71        2.08497  -0.00384  -0.00027  -0.01908  -0.01553   2.06944
   R72        2.06560   0.00071  -0.00015   0.00142   0.00099   2.06659
   R73        3.00422  -0.01456  -0.00039  -0.06019  -0.04854   2.95568
   R74        2.99214  -0.00955  -0.00032  -0.03889  -0.03143   2.96071
   R75        2.06473   0.00148  -0.00015   0.00357   0.00271   2.06744
   R76        2.05397   0.00631  -0.00014   0.01222   0.00964   2.06361
   R77        2.88098  -0.00371  -0.00005  -0.03369  -0.02700   2.85398
   R78        2.48710  -0.04152   0.00059  -0.12179  -0.09684   2.39026
   R79        2.57936  -0.00809   0.00054  -0.04365  -0.03438   2.54498
   R80        1.93409  -0.00911  -0.00018  -0.02398  -0.01937   1.91472
   R81        1.94203  -0.01307  -0.00024  -0.03743  -0.03018   1.91185
   R82        2.08023  -0.00282  -0.00025  -0.01509  -0.01232   2.06791
   R83        2.08292  -0.00459  -0.00026  -0.02013  -0.01636   2.06656
   R84        2.07866  -0.00191  -0.00022  -0.00961  -0.00791   2.07076
    A1        1.90826   0.00296   0.00008   0.01651   0.01324   1.92149
    A2        1.93532   0.00109   0.00000   0.00511   0.00424   1.93955
    A3        1.93510  -0.00020   0.00000  -0.00067  -0.00038   1.93472
    A4        1.90772  -0.00226  -0.00006  -0.01337  -0.01096   1.89676
    A5        1.89099  -0.00114  -0.00001  -0.00414  -0.00352   1.88747
    A6        1.88569  -0.00058  -0.00001  -0.00418  -0.00330   1.88239
    A7        1.98276  -0.00201  -0.00004  -0.00172  -0.00114   1.98163
    A8        1.92117   0.00001  -0.00002  -0.00485  -0.00415   1.91703
    A9        1.89523   0.00183   0.00004   0.01207   0.00976   1.90498
   A10        1.89842   0.00081   0.00001  -0.00145  -0.00124   1.89719
   A11        1.88708  -0.00018   0.00001  -0.00342  -0.00281   1.88427
   A12        1.87599  -0.00039   0.00000  -0.00050  -0.00036   1.87563
   A13        1.94237   0.00061  -0.00001   0.00714   0.00660   1.94896
   A14        1.96309  -0.00320  -0.00007  -0.01965  -0.01597   1.94712
   A15        1.87924   0.00293   0.00007   0.01717   0.01355   1.89279
   A16        1.89414   0.00164   0.00003   0.00783   0.00609   1.90022
   A17        1.89789  -0.00196  -0.00002  -0.01110  -0.00930   1.88859
   A18        1.88532  -0.00006   0.00000  -0.00168  -0.00118   1.88415
   A19        2.07855   0.00581   0.00006   0.01758   0.01446   2.09301
   A20        2.06097  -0.00642  -0.00005  -0.01966  -0.01569   2.04528
   A21        2.14319   0.00061  -0.00001   0.00217   0.00130   2.14449
   A22        1.81608  -0.00021   0.00003   0.00496   0.00379   1.81987
   A23        1.84400  -0.00323  -0.00007  -0.03113  -0.02482   1.81918
   A24        1.93843   0.00020   0.00000   0.00115   0.00093   1.93936
   A25        1.92211  -0.00072   0.00000  -0.00395  -0.00313   1.91898
   A26        1.94192   0.00049   0.00000   0.00270   0.00229   1.94421
   A27        1.88625   0.00022   0.00000   0.00071   0.00042   1.88667
   A28        1.89124  -0.00035   0.00000  -0.00173  -0.00141   1.88982
   A29        1.88201   0.00016   0.00000   0.00111   0.00089   1.88290
   A30        2.01462  -0.00735  -0.00011  -0.04145  -0.03339   1.98123
   A31        1.88566   0.00294   0.00004   0.01783   0.01444   1.90009
   A32        1.90282   0.00186   0.00001   0.00761   0.00595   1.90877
   A33        1.89307   0.00168   0.00003   0.00789   0.00646   1.89953
   A34        1.90331   0.00237   0.00003   0.00883   0.00705   1.91037
   A35        1.85807  -0.00110   0.00000   0.00246   0.00183   1.85991
   A36        2.35731  -0.00583  -0.00010  -0.02979  -0.02392   2.33339
   A37        2.10077   0.00473   0.00010   0.02686   0.02156   2.12233
   A38        1.82485   0.00109   0.00000   0.00289   0.00233   1.82718
   A39        1.91437   0.00118   0.00002   0.00232   0.00179   1.91616
   A40        2.25361  -0.00048  -0.00003  -0.00015  -0.00016   2.25345
   A41        2.11399  -0.00066   0.00001  -0.00130  -0.00104   2.11295
   A42        1.90319  -0.00121  -0.00001  -0.00211  -0.00177   1.90143
   A43        2.18756   0.00035   0.00000  -0.00017  -0.00013   2.18743
   A44        2.19165   0.00087   0.00001   0.00278   0.00225   2.19389
   A45        1.92464  -0.00278  -0.00001  -0.01047  -0.00835   1.91629
   A46        2.17625   0.00161   0.00001   0.00663   0.00530   2.18155
   A47        2.18142   0.00116   0.00000   0.00374   0.00297   2.18440
   A48        1.85751   0.00172   0.00000   0.00777   0.00619   1.86371
   A49        2.21916  -0.00381  -0.00009  -0.02694  -0.02130   2.19786
   A50        2.17706   0.00208   0.00010   0.02012   0.01591   2.19297
   A51        1.94157   0.00020   0.00000   0.00100   0.00079   1.94235
   A52        1.94173  -0.00018   0.00000  -0.00092  -0.00084   1.94089
   A53        1.92510   0.00062   0.00000   0.00334   0.00270   1.92780
   A54        1.88975   0.00002   0.00000   0.00030   0.00020   1.88995
   A55        1.87668  -0.00046   0.00001  -0.00237  -0.00177   1.87491
   A56        1.88682  -0.00024   0.00000  -0.00152  -0.00121   1.88561
   A57        1.92279   0.00913   0.00011   0.04484   0.03623   1.95902
   A58        1.90725  -0.00183   0.00000  -0.00187  -0.00164   1.90560
   A59        1.92603  -0.00379  -0.00006  -0.02322  -0.01875   1.90728
   A60        1.91989  -0.00294  -0.00002  -0.00824  -0.00688   1.91301
   A61        1.93195  -0.00239  -0.00004  -0.01107  -0.00882   1.92313
   A62        1.85474   0.00143   0.00000  -0.00246  -0.00205   1.85269
   A63        2.28142   0.00483   0.00006   0.01965   0.01594   2.29736
   A64        2.16650  -0.00109  -0.00003  -0.00535  -0.00431   2.16219
   A65        1.83501  -0.00374  -0.00003  -0.01411  -0.01150   1.82351
   A66        1.91258   0.00198   0.00003   0.00997   0.00770   1.92028
   A67        2.25169  -0.00059  -0.00002  -0.00186  -0.00171   2.24998
   A68        2.11792  -0.00132  -0.00001  -0.00599  -0.00501   2.11291
   A69        1.89176   0.00280   0.00002   0.01197   0.00937   1.90112
   A70        2.19486  -0.00155  -0.00001  -0.00626  -0.00523   2.18964
   A71        2.19590  -0.00119  -0.00001  -0.00408  -0.00348   2.19243
   A72        1.91420   0.00017   0.00002  -0.00130  -0.00106   1.91314
   A73        2.18386   0.00047  -0.00001   0.00408   0.00325   2.18711
   A74        2.18460  -0.00062  -0.00001  -0.00234  -0.00189   2.18270
   A75        1.87049  -0.00114  -0.00004  -0.00451  -0.00377   1.86672
   A76        2.20146  -0.00061   0.00006  -0.00038  -0.00022   2.20123
   A77        2.19269   0.00180  -0.00001   0.00814   0.00653   2.19921
   A78        1.75558   0.00341   0.00000  -0.00447  -0.00405   1.75153
   A79        2.19360   0.00202   0.00002   0.01518   0.01221   2.20581
   A80        2.19105  -0.00711  -0.00006  -0.03587  -0.02876   2.16229
   A81        2.13956  -0.00659  -0.00011  -0.02615  -0.02072   2.11884
   A82        2.12755  -0.00044   0.00001  -0.00083  -0.00065   2.12690
   A83        2.11342   0.00031   0.00000   0.00079   0.00062   2.11404
   A84        2.04204   0.00011   0.00000   0.00002   0.00001   2.04205
   A85        2.37153  -0.00078   0.00002  -0.01134  -0.00911   2.36243
   A86        2.15000  -0.00154   0.00000  -0.00584  -0.00470   2.14530
   A87        2.06764   0.00079   0.00000   0.00319   0.00254   2.07018
   A88        2.06431   0.00072   0.00000   0.00207   0.00165   2.06596
   A89        1.98227   0.00129   0.00000   0.00889   0.00708   1.98936
   A90        1.90565  -0.00091   0.00000  -0.00541  -0.00434   1.90132
   A91        1.89829   0.00029   0.00000   0.00180   0.00146   1.89975
   A92        1.82357  -0.00002  -0.00001  -0.00529  -0.00419   1.81938
   A93        1.94857  -0.00098   0.00001  -0.00153  -0.00125   1.94731
   A94        1.90290   0.00027   0.00000   0.00090   0.00072   1.90362
   A95        2.09428   0.00113   0.00000   0.00456   0.00359   2.09787
   A96        2.03835  -0.00138  -0.00001  -0.00614  -0.00498   2.03337
   A97        2.14795   0.00023   0.00001  -0.00011  -0.00014   2.14781
   A98        2.12523  -0.00398   0.00004  -0.02480  -0.01985   2.10538
   A99        2.06411   0.00022   0.00000  -0.00021  -0.00022   2.06389
   A100       2.15688  -0.00016   0.00001  -0.00183  -0.00150   2.15537
   A101       2.03875  -0.00024   0.00000  -0.00266  -0.00218   2.03656
   A102       1.91397   0.00027   0.00000   0.00129   0.00103   1.91500
   A103       1.89517  -0.00033   0.00001  -0.00173  -0.00138   1.89379
   A104       1.89815  -0.00004   0.00000  -0.00036  -0.00028   1.89787
   A105       1.91309   0.00006   0.00000   0.00059   0.00048   1.91357
   A106       1.93456  -0.00022   0.00000  -0.00145  -0.00116   1.93340
   A107       1.90839   0.00025   0.00000   0.00163   0.00130   1.90969
   A108       1.90366  -0.00009   0.00000  -0.00060  -0.00048   1.90318
   A109       1.90511   0.00015   0.00000   0.00091   0.00072   1.90584
   A110       1.97620   0.00000   0.00000  -0.00008  -0.00006   1.97613
   A111       1.87753  -0.00003   0.00000  -0.00036  -0.00029   1.87724
   A112       1.89276   0.00002   0.00000   0.00010   0.00009   1.89285
   A113       1.90607  -0.00005   0.00000   0.00000   0.00000   1.90607
   A114       1.72037  -0.00066  -0.00010   0.00473   0.00329   1.72366
   A115       1.57848   0.00447   0.00005   0.02101   0.01710   1.59558
   A116       1.50819   0.00146   0.00004   0.02264   0.01799   1.52618
   A117       1.63626  -0.00178  -0.00017  -0.02496  -0.02002   1.61624
   A118       1.51285   0.00004  -0.00008   0.00719   0.00550   1.51835
   A119       1.51908   0.00074   0.00004   0.00822   0.00663   1.52571
   A120       1.55830   0.00220   0.00039   0.01387   0.01166   1.56997
   A121       1.62044   0.00411   0.00004   0.02437   0.01916   1.63960
   A122       1.46435  -0.00379   0.00000  -0.02802  -0.02286   1.44149
   A123       1.59195  -0.00634  -0.00033  -0.04533  -0.03620   1.55575
   A124       1.46647   0.00014   0.00001   0.00374   0.00305   1.46952
   A125       1.67947  -0.00003   0.00009  -0.00264  -0.00223   1.67725
   A126       1.89548  -0.00311   0.00003  -0.03704  -0.02960   1.86588
   A127       1.89822   0.00208   0.00004   0.01539   0.01232   1.91054
   A128       1.89623   0.00117   0.00004   0.01109   0.00886   1.90510
   A129       1.88915  -0.00079   0.00006  -0.01206  -0.00957   1.87958
   A130       1.88870   0.00305   0.00011   0.02433   0.01958   1.90828
   A131       1.99403  -0.00254  -0.00027  -0.00423  -0.00368   1.99036
   A132       1.94195  -0.00113  -0.00012  -0.00526  -0.00450   1.93745
   A133       1.91707  -0.00044  -0.00002   0.00167   0.00126   1.91833
   A134       2.00884   0.00677  -0.00031   0.03820   0.03010   2.03894
   A135       1.89563  -0.00148   0.00007  -0.02805  -0.02242   1.87320
   A136       1.84144  -0.00170   0.00025   0.00092   0.00085   1.84230
   A137       1.85342  -0.00246   0.00015  -0.01123  -0.00896   1.84447
   A138       2.57434   0.01161   0.00053   0.04163   0.03389   2.60823
   A139       2.06598  -0.00224  -0.00048  -0.00235  -0.00256   2.06342
   A140       2.18363  -0.01851   0.00035  -0.07408  -0.05911   2.12452
   A141       2.03356   0.02076   0.00013   0.07670   0.06125   2.09481
   A142       2.16737  -0.00284   0.00018  -0.01596  -0.01295   2.15442
   A143       2.13445  -0.00938   0.00026  -0.05703  -0.04572   2.08873
   A144       1.98135   0.01221  -0.00043   0.07266   0.05734   2.03869
   A145       1.93027   0.00204  -0.00004   0.01505   0.01196   1.94223
   A146       1.94635  -0.00207  -0.00015  -0.01671  -0.01345   1.93290
   A147       1.93447   0.00340  -0.00005   0.02432   0.01938   1.95384
   A148       1.87731  -0.00023   0.00012  -0.00105  -0.00067   1.87664
   A149       1.89673  -0.00272   0.00000  -0.02072  -0.01670   1.88003
   A150       1.87657  -0.00063   0.00012  -0.00240  -0.00173   1.87484
   A151       2.85721   0.00590   0.00015   0.05323   0.04311   2.90032
   A152       3.23946   0.00008  -0.00006   0.01295   0.00992   3.24938
   A153       3.29886   0.00381  -0.00005   0.02574   0.02039   3.31924
   A154       3.14445  -0.00032  -0.00013  -0.00233  -0.00204   3.14242
   A155       3.07501   0.00171  -0.00001   0.03560   0.02925   3.10426
   A156       3.31540  -0.00163  -0.00004  -0.02671  -0.02136   3.29404
   A157       3.12267   0.00416  -0.00003   0.03367   0.02670   3.14937
   A158       3.21255  -0.00223  -0.00030  -0.02107  -0.01712   3.19543
    D1        1.06474  -0.00012  -0.00002   0.00032   0.00031   1.06505
    D2       -3.08481  -0.00049  -0.00004  -0.00642  -0.00517  -3.08998
    D3       -1.03553   0.00012  -0.00003  -0.00271  -0.00227  -1.03779
    D4       -1.03992   0.00007   0.00000   0.00297   0.00258  -1.03734
    D5        1.09371  -0.00030  -0.00003  -0.00377  -0.00291   1.09081
    D6       -3.14019   0.00031  -0.00001  -0.00006   0.00000  -3.14019
    D7       -3.13464   0.00022   0.00002   0.00528   0.00418  -3.13046
    D8       -1.00101  -0.00015  -0.00001  -0.00145  -0.00130  -1.00231
    D9        1.04827   0.00046   0.00000   0.00225   0.00160   1.04988
   D10       -1.04766  -0.00089  -0.00006  -0.01439  -0.01185  -1.05951
   D11        1.08205  -0.00061  -0.00008  -0.01311  -0.01065   1.07140
   D12       -3.12603  -0.00068  -0.00008  -0.01569  -0.01291  -3.13894
   D13        3.08935  -0.00011  -0.00002  -0.00586  -0.00482   3.08453
   D14       -1.06413   0.00017  -0.00004  -0.00459  -0.00362  -1.06775
   D15        1.01098   0.00010  -0.00003  -0.00717  -0.00588   1.00510
   D16        1.05720   0.00002  -0.00003  -0.00263  -0.00222   1.05499
   D17       -3.09628   0.00029  -0.00005  -0.00136  -0.00101  -3.09729
   D18       -1.02117   0.00022  -0.00004  -0.00394  -0.00327  -1.02444
   D19       -0.82096  -0.00245  -0.00016  -0.02356  -0.01899  -0.83995
   D20        2.28853  -0.00249  -0.00019  -0.02058  -0.01639   2.27214
   D21       -2.99014   0.00005  -0.00009  -0.00895  -0.00746  -2.99760
   D22        0.11935   0.00001  -0.00012  -0.00597  -0.00486   0.11449
   D23        1.24624   0.00029  -0.00009  -0.00516  -0.00427   1.24197
   D24       -1.92746   0.00025  -0.00012  -0.00218  -0.00166  -1.92913
   D25        2.95299  -0.00085  -0.00004   0.00045   0.00110   2.95409
   D26       -0.15490  -0.00068  -0.00001  -0.00227  -0.00135  -0.15626
   D27       -2.98133   0.00154   0.00008   0.02359   0.01845  -2.96288
   D28        0.12689   0.00160   0.00005   0.02697   0.02138   0.14827
   D29        0.07803  -0.00116  -0.00015  -0.02882  -0.02323   0.05480
   D30       -0.07353  -0.00154  -0.00015  -0.02731  -0.02207  -0.09560
   D31        2.43634   0.00085  -0.00016  -0.02649  -0.02120   2.41514
   D32       -1.04184  -0.00009  -0.00001  -0.00320  -0.00265  -1.04449
   D33        1.08013  -0.00063  -0.00001  -0.00741  -0.00606   1.07408
   D34        3.09266   0.00062   0.00002   0.00902   0.00721   3.09987
   D35       -3.13077  -0.00002  -0.00001  -0.00225  -0.00173  -3.13249
   D36       -1.00879  -0.00057  -0.00001  -0.00646  -0.00513  -1.01392
   D37        1.00373   0.00068   0.00002   0.00997   0.00814   1.01187
   D38        1.06656  -0.00006  -0.00001  -0.00278  -0.00225   1.06430
   D39       -3.09465  -0.00060  -0.00001  -0.00699  -0.00566  -3.10031
   D40       -1.08213   0.00065   0.00002   0.00944   0.00761  -1.07452
   D41       -0.08884   0.00041   0.00004   0.00944   0.00774  -0.08110
   D42        3.02408   0.00040   0.00006   0.00812   0.00674   3.03082
   D43       -2.20682   0.00031   0.00003   0.00848   0.00683  -2.19998
   D44        0.90610   0.00029   0.00005   0.00716   0.00584   0.91193
   D45        2.05959  -0.00056   0.00000  -0.00344  -0.00275   2.05684
   D46       -1.11068  -0.00058   0.00002  -0.00476  -0.00375  -1.11443
   D47        3.09742   0.00075   0.00006   0.01631   0.01329   3.11071
   D48        0.00932  -0.00013   0.00000  -0.00257  -0.00201   0.00730
   D49       -0.01861   0.00070   0.00004   0.01711   0.01386  -0.00476
   D50       -3.10671  -0.00018  -0.00002  -0.00178  -0.00145  -3.10816
   D51       -3.10147  -0.00051  -0.00005  -0.01605  -0.01304  -3.11450
   D52       -0.00072  -0.00010  -0.00002  -0.00309  -0.00254  -0.00325
   D53        0.01920  -0.00065  -0.00004  -0.01765  -0.01429   0.00491
   D54        3.11995  -0.00024   0.00000  -0.00469  -0.00379   3.11616
   D55        0.01133  -0.00051  -0.00003  -0.01039  -0.00844   0.00290
   D56       -2.87927  -0.00098  -0.00009  -0.01852  -0.01501  -2.89429
   D57        3.10445   0.00029   0.00002   0.00675   0.00545   3.10990
   D58        0.21385  -0.00018  -0.00003  -0.00137  -0.00113   0.21272
   D59       -0.01308   0.00039   0.00002   0.01211   0.00975  -0.00333
   D60        3.08555   0.00023   0.00003   0.00973   0.00791   3.09346
   D61       -3.11371  -0.00001  -0.00001  -0.00080  -0.00073  -3.11444
   D62       -0.01508  -0.00018  -0.00001  -0.00319  -0.00257  -0.01764
   D63        0.00114   0.00010   0.00000  -0.00105  -0.00084   0.00030
   D64        2.89945  -0.00052   0.00003  -0.00171  -0.00109   2.89836
   D65       -3.09733   0.00025   0.00000   0.00127   0.00093  -3.09640
   D66       -0.19902  -0.00037   0.00002   0.00060   0.00068  -0.19834
   D67       -2.09354   0.00099  -0.00003   0.03235   0.02588  -2.06766
   D68        1.06697  -0.00317   0.00000  -0.00132  -0.00081   1.06616
   D69        2.68703   0.00068   0.00004   0.02189   0.01771   2.70474
   D70       -0.52552   0.00291   0.00034   0.04296   0.03483  -0.49070
   D71        1.34216   0.00072  -0.00008   0.02629   0.02089   1.36305
   D72       -1.78051  -0.00344  -0.00004  -0.00738  -0.00581  -1.78632
   D73       -0.16046   0.00040  -0.00001   0.01583   0.01271  -0.14774
   D74        2.91017   0.00264   0.00029   0.03690   0.02984   2.94001
   D75       -1.06566   0.00003   0.00002   0.00309   0.00272  -1.06294
   D76        3.10633  -0.00090  -0.00002  -0.01369  -0.01095   3.09538
   D77        1.07291   0.00063   0.00001   0.00376   0.00306   1.07596
   D78        1.04287   0.00007   0.00002   0.00353   0.00294   1.04581
   D79       -1.06834  -0.00086  -0.00002  -0.01325  -0.01072  -1.07906
   D80       -3.10175   0.00067   0.00001   0.00420   0.00328  -3.09847
   D81        3.13660   0.00007   0.00002   0.00324   0.00266   3.13927
   D82        1.02540  -0.00087  -0.00003  -0.01355  -0.01100   1.01440
   D83       -1.00802   0.00066   0.00000   0.00390   0.00300  -1.00502
   D84        0.31228  -0.00068  -0.00005  -0.01595  -0.01286   0.29942
   D85       -2.80123  -0.00076  -0.00010  -0.02578  -0.02091  -2.82214
   D86        2.41590   0.00100   0.00001   0.00511   0.00415   2.42005
   D87       -0.69761   0.00093  -0.00004  -0.00472  -0.00390  -0.70151
   D88       -1.82280  -0.00048  -0.00002  -0.00962  -0.00769  -1.83049
   D89        1.34688  -0.00056  -0.00007  -0.01945  -0.01575   1.33113
   D90       -3.08134  -0.00172  -0.00012  -0.05848  -0.04706  -3.12840
   D91        0.01198  -0.00016  -0.00001  -0.00737  -0.00589   0.00609
   D92        0.03618  -0.00165  -0.00008  -0.05004  -0.04015  -0.00398
   D93        3.12950  -0.00008   0.00003   0.00107   0.00102   3.13051
   D94        3.08623   0.00159   0.00012   0.05262   0.04225   3.12848
   D95       -0.01802   0.00010   0.00005   0.00662   0.00531  -0.01272
   D96       -0.03331   0.00142   0.00008   0.04444   0.03566   0.00235
   D97       -3.13756  -0.00008   0.00001  -0.00156  -0.00128  -3.13885
   D98       -0.02586   0.00123   0.00006   0.03727   0.03005   0.00420
   D99        2.91841   0.00169   0.00013   0.05528   0.04451   2.96292
   D100      -3.12353  -0.00021  -0.00004  -0.00932  -0.00741  -3.13094
   D101      -0.17927   0.00026   0.00003   0.00869   0.00705  -0.17222
   D102       0.01858  -0.00063  -0.00004  -0.02273  -0.01841   0.00017
   D103      -3.08972  -0.00110  -0.00006  -0.03654  -0.02945  -3.11917
   D104       3.12281   0.00086   0.00003   0.02324   0.01856   3.14136
   D105       0.01450   0.00039   0.00001   0.00942   0.00752   0.02203
   D106       0.00413  -0.00034  -0.00001  -0.00845  -0.00675  -0.00262
   D107      -2.94140  -0.00046  -0.00009  -0.02512  -0.02022  -2.96162
   D108       3.11242   0.00015   0.00001   0.00552   0.00436   3.11679
   D109       0.16689   0.00003  -0.00007  -0.01116  -0.00910   0.15779
   D110       0.25822  -0.00044  -0.00019  -0.01543  -0.01253   0.24569
   D111       1.75684   0.00109  -0.00015   0.00831   0.00634   1.76318
   D112      -3.05718   0.00119  -0.00014   0.01129   0.00883  -3.04835
   D113      -1.37690   0.00103  -0.00007   0.00775   0.00594  -1.37096
   D114      -3.11592  -0.00028  -0.00010   0.00420   0.00330  -3.11262
   D115      -1.61730   0.00125  -0.00007   0.02794   0.02218  -1.59513
   D116      -0.14813   0.00135  -0.00006   0.03091   0.02466  -0.12347
   D117       1.53215   0.00119   0.00001   0.02737   0.02177   1.55392
   D118       0.04006   0.00015   0.00016   0.00783   0.00573   0.04579
   D119      -2.57037   0.00533   0.00025   0.06360   0.05043  -2.51994
   D120       0.07823  -0.00119  -0.00008  -0.02381  -0.01889   0.05933
   D121      -1.43027  -0.00289  -0.00012  -0.04762  -0.03817  -1.46843
   D122      -2.89067  -0.00234  -0.00013  -0.04690  -0.03717  -2.92784
   D123       1.71467  -0.00294  -0.00025  -0.04873  -0.03945   1.67522
   D124      -2.40493   0.00120   0.00000   0.03047   0.02411  -2.38082
   D125       2.36977  -0.00050  -0.00005   0.00666   0.00484   2.37460
   D126       0.90936   0.00006  -0.00005   0.00738   0.00584   0.91520
   D127      -0.76848  -0.00054  -0.00018   0.00554   0.00356  -0.76493
   D128       0.82126   0.00133  -0.00001   0.00230   0.00172   0.82298
   D129      -2.34092   0.00061   0.00000   0.00119   0.00083  -2.34009
   D130       0.10010  -0.00058   0.00001   0.00384   0.00301   0.10311
   D131      -3.09588  -0.00132   0.00002  -0.00879  -0.00707  -3.10296
   D132      -3.02170   0.00010   0.00001   0.00490   0.00385  -3.01785
   D133       0.06550  -0.00063   0.00001  -0.00773  -0.00623   0.05927
   D134      -1.16180   0.00034   0.00000   0.00076   0.00061  -1.16119
   D135       0.88507   0.00033  -0.00001   0.00050   0.00040   0.88547
   D136       3.01224   0.00038   0.00000   0.00110   0.00088   3.01312
   D137       1.96017  -0.00035   0.00001  -0.00031  -0.00024   1.95993
   D138      -2.27614  -0.00036   0.00000  -0.00057  -0.00045  -2.27659
   D139      -0.14897  -0.00031   0.00000   0.00003   0.00003  -0.14894
   D140       3.10531  -0.00043  -0.00006   0.00639   0.00492   3.11023
   D141       1.38070   0.00034   0.00003   0.00371   0.00312   1.38383
   D142      -1.60249   0.00387  -0.00001   0.02707   0.02212  -1.58037
   D143      -0.14409  -0.00040  -0.00002  -0.00363  -0.00284  -0.14693
   D144       0.65399   0.00130  -0.00004  -0.00620  -0.00568   0.64831
   D145      -1.37636  -0.00142   0.00002  -0.01527  -0.01222  -1.38859
   D146       0.65088  -0.00127   0.00001  -0.02007  -0.01606   0.63482
   D147       2.72552  -0.00129   0.00001  -0.02106  -0.01686   2.70866
   D148       1.81953  -0.00069   0.00001  -0.00270  -0.00219   1.81733
   D149      -2.43642  -0.00054   0.00001  -0.00750  -0.00603  -2.44245
   D150      -0.36178  -0.00056   0.00001  -0.00849  -0.00683  -0.36860
   D151       0.74418  -0.00116   0.00001  -0.01529  -0.01227   0.73191
   D152      -2.47250  -0.00149   0.00001  -0.03972  -0.03180  -2.50430
   D153      -1.33075  -0.00073   0.00001  -0.01008  -0.00807  -1.33882
   D154       1.73576  -0.00106   0.00001  -0.03451  -0.02761   1.70815
   D155       2.89825  -0.00055   0.00001  -0.00730  -0.00586   2.89239
   D156      -0.31842  -0.00088   0.00001  -0.03173  -0.02540  -0.34382
   D157       0.91611   0.00245  -0.00004   0.02038   0.01620   0.93231
   D158      -2.14549   0.00287  -0.00004   0.04666   0.03726  -2.10823
   D159       0.00436   0.00045   0.00000   0.01690   0.01349   0.01785
   D160      -2.89854   0.00138  -0.00001   0.04076   0.03257  -2.86596
   D161       3.06835   0.00015   0.00000  -0.00814  -0.00649   3.06186
   D162       0.16545   0.00108  -0.00001   0.01572   0.01259   0.17805
   D163      -2.68829   0.00028   0.00012  -0.00603  -0.00449  -2.69278
   D164       0.46180   0.00480   0.00007   0.02755   0.02183   0.48363
   D165      -1.17040   0.00024   0.00003   0.00019   0.00024  -1.17016
   D166       2.04233  -0.00202  -0.00028  -0.02105  -0.01707   2.02526
   D167      -2.49096  -0.00057   0.00001  -0.01499  -0.01198  -2.50293
   D168      -0.40095  -0.00054   0.00001  -0.01455  -0.01162  -0.41258
   D169       1.67417  -0.00045   0.00001  -0.01378  -0.01101   1.66316
   D170       0.88613   0.00029  -0.00001   0.00825   0.00659   0.89272
   D171       2.97614   0.00033   0.00000   0.00869   0.00694   2.98308
   D172      -1.23193   0.00042   0.00000   0.00945   0.00756  -1.22437
   D173      -2.44962   0.00031  -0.00007  -0.02178  -0.01680  -2.46642
   D174      -0.72974  -0.00021  -0.00015  -0.01608  -0.01289  -0.74263
   D175       2.25368  -0.00372  -0.00011  -0.03932  -0.03184   2.22184
   D176       0.78767   0.00078  -0.00006  -0.00624  -0.00493   0.78273
   D177       1.63918  -0.00088   0.00010  -0.03774  -0.03011   1.60907
   D178      -2.54440  -0.00375   0.00010  -0.07516  -0.06007  -2.60447
   D179      -0.45417  -0.00264   0.00008  -0.06239  -0.04981  -0.50399
   D180      -0.41714   0.00211   0.00000   0.00463   0.00370  -0.41344
   D181       1.68247  -0.00076   0.00000  -0.03279  -0.02626   1.65621
   D182      -2.51049   0.00035  -0.00002  -0.02002  -0.01601  -2.52650
   D183      -2.52245   0.00045   0.00000  -0.01497  -0.01197  -2.53442
   D184      -0.42285  -0.00243   0.00000  -0.05239  -0.04193  -0.46478
   D185       1.66739  -0.00132  -0.00002  -0.03962  -0.03168   1.63571
   D186       2.32842   0.00155  -0.00012   0.02960   0.02360   2.35202
   D187      -1.86654   0.00126  -0.00009   0.02736   0.02180  -1.84473
   D188       0.22357   0.00137  -0.00007   0.02957   0.02354   0.24712
   D189      -1.89980   0.00019   0.00000   0.00511   0.00413  -1.89567
   D190       0.18844  -0.00010   0.00003   0.00286   0.00233   0.19076
   D191       2.27855   0.00001   0.00005   0.00508   0.00407   2.28261
   D192       0.20576  -0.00028  -0.00002   0.00447   0.00359   0.20936
   D193       2.29400  -0.00057   0.00001   0.00223   0.00179   2.29579
   D194      -1.89908  -0.00046   0.00003   0.00444   0.00353  -1.89555
   D195       2.99199   0.00012   0.00001   0.00869   0.00660   2.99859
   D196      -0.14259  -0.00131   0.00001  -0.04080  -0.03212  -0.17470
   D197       0.84410  -0.00149   0.00018  -0.00958  -0.00797   0.83613
   D198      -2.29048  -0.00292   0.00018  -0.05907  -0.04668  -2.33716
   D199      -1.16617   0.00204  -0.00009   0.02673   0.02082  -1.14535
   D200       1.98244   0.00062  -0.00010  -0.02276  -0.01789   1.96455
   D201      -2.30511   0.00073   0.00003   0.01388   0.01023  -2.29488
   D202       0.83007   0.00189   0.00004   0.05854   0.04778   0.87785
   D203      -0.00956  -0.00011   0.00002  -0.00012   0.00015  -0.00941
   D204       3.13885   0.00188   0.00001   0.06321   0.05078  -3.09356
   D205       3.13893  -0.00143   0.00002  -0.04851  -0.03900   3.09993
   D206       0.00415   0.00055   0.00000   0.01481   0.01162   0.01578
         Item               Value     Threshold  Converged?
 Maximum Force            0.041524     0.000450     NO 
 RMS     Force            0.003451     0.000300     NO 
 Maximum Displacement     1.380039     0.001800     NO 
 RMS     Displacement     0.287480     0.001200     NO 
 Predicted change in Energy=-1.317216D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.238628   -1.501686    0.076064
      2          6           0        6.009268   -0.323101   -0.557424
      3          6           0        5.456340    1.066638   -0.152813
      4          6           0        4.001083    1.244096   -0.588557
      5          8           0        3.652042    0.948834   -1.784223
      6          8           0        3.139497    1.676055    0.329873
      7          6           0        2.025421   -4.022902   -3.535358
      8          6           0        0.776512   -3.459063   -4.242367
      9          6           0        0.048077   -2.417282   -3.435165
     10          6           0        0.211524   -1.910597   -2.155508
     11          7           0       -1.035530   -1.696193   -3.968632
     12          6           0       -1.478665   -0.798253   -3.029778
     13          7           0       -0.740936   -0.904459   -1.916745
     14          6           0       -4.972948   -3.710686    0.860492
     15          6           0       -5.307248   -2.402754    1.612924
     16          6           0       -4.263828   -1.337096    1.395949
     17          6           0       -3.267021   -1.203675    0.438947
     18          7           0       -4.109275   -0.211052    2.223968
     19          6           0       -3.058049    0.547631    1.755346
     20          7           0       -2.532642   -0.034011    0.671294
     21          1           0        4.190590   -1.482827   -0.245620
     22          1           0        5.270867   -1.451918    1.173391
     23          1           0        5.673191   -2.462679   -0.230319
     24          1           0        7.070675   -0.376231   -0.274700
     25          1           0        5.955171   -0.403639   -1.650042
     26          1           0        5.524693    1.227946    0.929327
     27          1           0        6.060416    1.839560   -0.649540
     28          1           0        2.750368   -3.228801   -3.321220
     29          1           0        2.513762   -4.766007   -4.175380
     30          1           0        1.762823   -4.513282   -2.589667
     31          1           0        1.080892   -3.015730   -5.202787
     32          1           0        0.088583   -4.284665   -4.481744
     33          1           0        0.948582   -2.165595   -1.412807
     34          1           0       -1.406986   -1.804559   -4.903659
     35          1           0       -2.271358   -0.085251   -3.182762
     36          1           0       -4.920792   -3.544973   -0.221933
     37          1           0       -4.013374   -4.124536    1.191742
     38          1           0       -5.747549   -4.464379    1.040049
     39          1           0       -5.397801   -2.617310    2.688213
     40          1           0       -6.293380   -2.039696    1.289369
     41          1           0       -3.026055   -1.856852   -0.381940
     42          1           0       -4.678222    0.005664    3.032782
     43          1           0       -2.698344    1.458611    2.204775
     44          8           0        1.055377    1.272298   -0.927793
     45          1           0        1.544031    1.007790   -1.740067
     46          1           0        1.884303    1.511209   -0.270758
     47          6           0       -2.441609    3.013707   -1.436285
     48          8           0       -1.918616    1.866427   -1.573832
     49          7           0       -1.742396    4.067726   -0.920974
     50          6           0       -0.310283    3.997340   -0.605713
     51          6           0        0.001884    3.301647    0.726926
     52          8           0       -0.625512    2.238852    1.059876
     53          7           0        1.026830    3.803987    1.441421
     54          1           0        0.190336    3.374836   -1.359227
     55          1           0        0.109502    5.007695   -0.640307
     56          1           0       -2.218638    4.953716   -0.801272
     57          1           0        1.518619    4.611936    1.073366
     58          6           0        1.677287    3.081168    2.551074
     59          1           0        1.955709    3.787720    3.339175
     60          1           0        0.972169    2.348292    2.947710
     61          1           0        2.562776    2.562416    2.162824
     62          6           0       -3.871687    3.280158   -1.866105
     63          1           0       -3.939331    3.193951   -2.957031
     64          1           0       -4.525705    2.516682   -1.433390
     65          1           0       -4.232698    4.271384   -1.573833
     66         30           0       -0.701262    0.519124   -0.291547
     67          6           0        2.218216   -1.843854    4.189342
     68          1           0        1.342094   -1.534873    4.769153
     69          1           0        3.072879   -1.286763    4.583222
     70          6           0        2.027240   -1.426737    2.694057
     71          1           0        2.459022   -0.439631    2.504020
     72          1           0        2.539468   -2.136880    2.041509
     73          8           0        0.411257   -0.869039    1.031151
     74          6           0        0.607974   -1.353200    2.183015
     75          7           0       -0.429481   -1.819280    2.904249
     76          1           0       -0.327297   -2.248952    3.816153
     77          1           0       -1.362713   -1.792415    2.514499
     78          6           0        2.458054   -3.377956    4.398354
     79          1           0        2.662569   -3.881039    3.448328
     80          1           0        3.316503   -3.550107    5.053593
     81          1           0        1.592145   -3.869214    4.856217
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0941089      0.0728720      0.0694141
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4767.6479293121 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32886 LenP2D=  118003.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998987    0.001484   -0.043223   -0.012465 Ang=   5.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.96458985     A.U. after   12 cycles
            NFock= 12  Conv=0.72D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32886 LenP2D=  118003.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000234067    0.000659777    0.000374245
      3        6           0.000522939   -0.000485137   -0.000098775
      4        6          -0.001455778   -0.001088406    0.000772770
      5        8           0.000884450    0.000515337   -0.001571170
      6        8          -0.000639816   -0.001386733    0.002735314
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000107293    0.000198750   -0.000303423
      9        6           0.000984524    0.000305404    0.001585461
     10        6          -0.000140655    0.000713202   -0.000912302
     11        7           0.000164753   -0.000261442    0.000054044
     12        6          -0.000756038    0.000044970   -0.000166745
     13        7           0.000956680    0.000936830   -0.001412163
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000492804   -0.000004665   -0.000602838
     16        6          -0.001485176   -0.000637530   -0.000135227
     17        6           0.000110470   -0.000749540    0.000398722
     18        7           0.000678642    0.000548580   -0.000337145
     19        6           0.001700969   -0.000534568    0.000244553
     20        7          -0.003166267   -0.000022033   -0.001972465
     21        1           0.001074162   -0.000427502   -0.000345688
     22        1           0.000295188    0.000173242   -0.000569179
     23        1           0.000038127    0.000039934    0.000032435
     24        1           0.000094436   -0.000322445   -0.000082732
     25        1          -0.000203776   -0.000152979    0.000082995
     26        1          -0.000218046   -0.000418864   -0.000116379
     27        1           0.000322450    0.000576064   -0.000179701
     28        1          -0.000007675   -0.000003275    0.000047229
     29        1          -0.000249649   -0.000035729   -0.000225195
     30        1           0.000141825   -0.000060773    0.000016626
     31        1           0.000038735   -0.000374346   -0.000000361
     32        1          -0.000260932   -0.000062365    0.000111496
     33        1           0.000170508    0.000008729   -0.000048617
     34        1           0.000023432   -0.000191766    0.000106940
     35        1           0.000130322    0.000055731   -0.000030481
     36        1          -0.000088647    0.000123610    0.000314124
     37        1          -0.000222104   -0.000111279    0.000014455
     38        1           0.000196002    0.000338951   -0.000310587
     39        1          -0.000092585    0.000151378   -0.000093926
     40        1          -0.000004691    0.000429239    0.000518267
     41        1          -0.000174189   -0.000402686    0.000278010
     42        1           0.000366612    0.000313269    0.000145850
     43        1          -0.000021600    0.000153453   -0.000012435
     44        8          -0.001867087    0.003701846    0.001890342
     45        1           0.000345171   -0.001893660    0.000690194
     46        1          -0.000438484   -0.001496765   -0.002989458
     47        6          -0.000580757    0.001506959   -0.000314782
     48        8           0.002764374    0.000403129    0.002051134
     49        7           0.000060480   -0.000291578   -0.000133784
     50        6           0.000798329    0.000539424   -0.000011549
     51        6          -0.002314985    0.000484107    0.001395601
     52        8           0.002735804    0.001856645   -0.003618720
     53        7           0.000632991   -0.000540981    0.000245811
     54        1          -0.000488333    0.000136018   -0.000407453
     55        1           0.000256201    0.000154555    0.000078793
     56        1           0.000045890   -0.000064694   -0.000212339
     57        1          -0.000144073   -0.000080490    0.000151896
     58        6          -0.000677563    0.000823956   -0.002657383
     59        1           0.000660493    0.000513235   -0.000244749
     60        1           0.000506012    0.000235941   -0.000374266
     61        1           0.000779716    0.000205479    0.000558051
     62        6          -0.000124684   -0.000148699   -0.000171833
     63        1           0.000026755   -0.000083570    0.000054085
     64        1           0.000080974   -0.000011447    0.000024745
     65        1           0.000029239    0.000028591    0.000004059
     66       30          -0.003614636   -0.007166152    0.003471534
     67        6          -0.001740537   -0.008203943    0.008458445
     68        1          -0.001021448    0.004905839   -0.003298349
     69        1          -0.000139587    0.000655970   -0.000875763
     70        6           0.000962733    0.000581308   -0.017881298
     71        1          -0.001571362   -0.000009830    0.002629631
     72        1          -0.004593004    0.000444359    0.002821364
     73        8           0.006472065    0.005367539    0.011547455
     74        6          -0.006187441    0.001415690    0.012614516
     75        7           0.011418588   -0.007940873   -0.018918349
     76        1          -0.003235756    0.001250495    0.002460866
     77        1           0.000384398    0.000790974    0.003518260
     78        6           0.002159999    0.005827985    0.000266584
     79        1          -0.000904259   -0.001036580    0.000969605
     80        1          -0.000518806   -0.000856595   -0.001304333
     81        1           0.000605997   -0.001499720   -0.000354675
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018918349 RMS     0.002720431

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.015833004 RMS     0.001636856
 Search for a local minimum.
 Step number   5 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    2    4    5
 DE= -1.11D-02 DEPred=-1.32D-02 R= 8.40D-01
 TightC=F SS=  1.41D+00  RLast= 3.54D-01 DXNew= 8.4853D-01 1.0610D+00
 Trust test= 8.40D-01 RLast= 3.54D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00235
     Eigenvalues ---    0.00237   0.00237   0.00244   0.00253   0.00400
     Eigenvalues ---    0.00527   0.00547   0.00598   0.00664   0.00679
     Eigenvalues ---    0.00703   0.00748   0.00766   0.00782   0.01042
     Eigenvalues ---    0.01068   0.01192   0.01273   0.01287   0.01301
     Eigenvalues ---    0.01344   0.01368   0.01373   0.01488   0.01565
     Eigenvalues ---    0.01638   0.01657   0.01813   0.01828   0.01919
     Eigenvalues ---    0.01935   0.02068   0.02108   0.02132   0.02229
     Eigenvalues ---    0.02269   0.02275   0.02394   0.02442   0.02806
     Eigenvalues ---    0.02950   0.03207   0.03314   0.03396   0.03536
     Eigenvalues ---    0.03890   0.04053   0.04065   0.04526   0.04621
     Eigenvalues ---    0.04775   0.04968   0.05133   0.05273   0.05309
     Eigenvalues ---    0.05374   0.05381   0.05399   0.05426   0.05440
     Eigenvalues ---    0.05444   0.05495   0.05533   0.05547   0.06225
     Eigenvalues ---    0.06439   0.06714   0.06914   0.07004   0.07355
     Eigenvalues ---    0.07482   0.07491   0.07670   0.07929   0.07988
     Eigenvalues ---    0.08384   0.08487   0.08686   0.09065   0.09166
     Eigenvalues ---    0.09319   0.09507   0.09601   0.09693   0.10046
     Eigenvalues ---    0.10065   0.10463   0.11064   0.12050   0.12153
     Eigenvalues ---    0.12352   0.12510   0.12828   0.12951   0.13208
     Eigenvalues ---    0.13343   0.13474   0.13734   0.14268   0.14677
     Eigenvalues ---    0.15100   0.15687   0.15808   0.15959   0.15974
     Eigenvalues ---    0.15981   0.15984   0.15990   0.15994   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16019   0.16071   0.16241   0.18875
     Eigenvalues ---    0.19741   0.20237   0.21014   0.21638   0.21832
     Eigenvalues ---    0.21914   0.21987   0.22105   0.22345   0.22436
     Eigenvalues ---    0.22727   0.22796   0.23016   0.23441   0.23586
     Eigenvalues ---    0.24019   0.24548   0.24782   0.24863   0.24925
     Eigenvalues ---    0.24992   0.25022   0.27600   0.27728   0.28040
     Eigenvalues ---    0.28056   0.28200   0.28264   0.28506   0.28767
     Eigenvalues ---    0.29515   0.30446   0.30708   0.31570   0.32185
     Eigenvalues ---    0.33581   0.33630   0.33666   0.33671   0.33751
     Eigenvalues ---    0.33756   0.33761   0.33852   0.33886   0.33988
     Eigenvalues ---    0.33991   0.34028   0.34042   0.34054   0.34069
     Eigenvalues ---    0.34093   0.34097   0.34112   0.34166   0.34169
     Eigenvalues ---    0.34285   0.34286   0.34289   0.34300   0.34473
     Eigenvalues ---    0.34588   0.34625   0.34980   0.36237   0.36303
     Eigenvalues ---    0.36316   0.36349   0.36906   0.37185   0.37227
     Eigenvalues ---    0.37230   0.37230   0.37233   0.37548   0.38261
     Eigenvalues ---    0.39131   0.39528   0.42344   0.42608   0.45159
     Eigenvalues ---    0.45249   0.45471   0.45566   0.45603   0.45622
     Eigenvalues ---    0.47573   0.48620   0.48804   0.49064   0.49333
     Eigenvalues ---    0.49418   0.54882   0.55312   0.55726   0.56596
     Eigenvalues ---    0.58211   0.70830   0.71357   0.745281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-9.78452175D-03 EMin= 2.29092898D-03
 Quartic linear search produced a step of  0.04643.
 Iteration  1 RMS(Cart)=  0.23930885 RMS(Int)=  0.00405959
 Iteration  2 RMS(Cart)=  0.01196325 RMS(Int)=  0.00018135
 Iteration  3 RMS(Cart)=  0.00004064 RMS(Int)=  0.00018047
 Iteration  4 RMS(Cart)=  0.00000097 RMS(Int)=  0.00018047
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686   0.00134   0.00000   0.00000   0.00000  -9.63686
    Y1       -2.07506  -0.00084   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32601   0.00015   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78568  -0.00039   0.00000   0.00000   0.00000  -3.78568
    Y7       -8.02400   0.00007   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71706   0.00021   0.00000   0.00000   0.00000   5.71706
   X14        9.40213  -0.00051   0.00000   0.00000   0.00000   9.40213
   Y14       -7.00579  -0.00017   0.00000   0.00000   0.00000  -7.00579
   Z14       -2.60756   0.00008   0.00000   0.00000   0.00000  -2.60756
    R1        2.91793   0.00011   0.00048   0.00363   0.00392   2.92185
    R2        2.07201   0.00096   0.00033   0.00529   0.00576   2.07777
    R3        2.07667   0.00058   0.00002   0.00190   0.00191   2.07859
    R4        2.07545  -0.00005  -0.00013  -0.00111  -0.00126   2.07419
    R5        2.92805  -0.00072  -0.00015  -0.00318  -0.00331   2.92473
    R6        2.07813  -0.00008   0.00002  -0.00012  -0.00010   2.07803
    R7        2.07287   0.00010  -0.00004  -0.00003  -0.00007   2.07281
    R8        2.89019  -0.00005   0.00004   0.00056   0.00074   2.89093
    R9        2.07157   0.00001  -0.00003  -0.00020  -0.00023   2.07135
   R10        2.07789   0.00012   0.00000   0.00034   0.00034   2.07822
   R11        2.41902  -0.00089   0.00040   0.00088   0.00116   2.42018
   R12        2.51584  -0.00108  -0.00043  -0.00547  -0.00594   2.50990
   R13        3.98600   0.00036  -0.00040  -0.00445  -0.00483   3.98117
   R14        2.64794  -0.00043  -0.00129  -0.00633  -0.00745   2.64049
   R15        2.91383   0.00000  -0.00013  -0.00016  -0.00031   2.91352
   R16        2.07182   0.00000  -0.00005  -0.00044  -0.00048   2.07133
   R17        2.07036   0.00003  -0.00004  -0.00028  -0.00034   2.07002
   R18        2.07333   0.00004  -0.00005  -0.00026  -0.00030   2.07304
   R19        2.84559   0.00008  -0.00067  -0.00457  -0.00523   2.84036
   R20        2.08007  -0.00012  -0.00003  -0.00060  -0.00063   2.07944
   R21        2.08056  -0.00009  -0.00005  -0.00064  -0.00069   2.07987
   R22        2.61914   0.00069  -0.00077  -0.00510  -0.00585   2.61329
   R23        2.65825  -0.00032   0.00011   0.00070   0.00080   2.65905
   R24        2.65673  -0.00100  -0.00052  -0.00656  -0.00706   2.64967
   R25        2.03519  -0.00009  -0.00001  -0.00033  -0.00035   2.03485
   R26        2.59389   0.00051   0.00018   0.00292   0.00308   2.59697
   R27        1.91227   0.00015  -0.00006  -0.00017  -0.00024   1.91203
   R28        2.53136   0.00017  -0.00002   0.00004   0.00002   2.53138
   R29        2.03542   0.00013  -0.00004   0.00005   0.00001   2.03543
   R30        4.08348  -0.00183  -0.00122  -0.02586  -0.02706   4.05642
   R31        2.92059  -0.00060   0.00027  -0.00060  -0.00034   2.92025
   R32        2.07167   0.00032  -0.00006   0.00048   0.00045   2.07211
   R33        2.07163   0.00023  -0.00012  -0.00026  -0.00028   2.07135
   R34        2.07035  -0.00002  -0.00006  -0.00053  -0.00072   2.06963
   R35        2.84806  -0.00085   0.00081   0.00487   0.00581   2.85386
   R36        2.07911   0.00008  -0.00002   0.00008   0.00006   2.07917
   R37        2.07780   0.00027  -0.00013  -0.00025  -0.00038   2.07742
   R38        2.62344   0.00049   0.00036   0.00556   0.00607   2.62951
   R39        2.65739  -0.00018   0.00009  -0.00014  -0.00008   2.65730
   R40        2.64657   0.00078   0.00037   0.00599   0.00651   2.65307
   R41        2.03403   0.00051  -0.00009   0.00069   0.00060   2.03464
   R42        2.60500  -0.00112   0.00019  -0.00173  -0.00160   2.60340
   R43        1.91306   0.00019  -0.00002   0.00027   0.00026   1.91331
   R44        2.52795   0.00053  -0.00012  -0.00028  -0.00041   2.52753
   R45        2.03640   0.00015  -0.00004   0.00007   0.00003   2.03643
   R46        4.04727  -0.00097  -0.00009  -0.00739  -0.00734   4.03992
   R47        1.85976   0.00093  -0.00015   0.00157   0.00156   1.86132
   R48        2.04919   0.00072  -0.00026   0.00235   0.00227   2.05147
   R49        3.80669   0.00213  -0.00056   0.01193   0.01151   3.81820
   R50        2.39682   0.00029   0.00002   0.00073   0.00074   2.39756
   R51        2.58098  -0.00023  -0.00003   0.00070   0.00068   2.58166
   R52        2.86645  -0.00003  -0.00007  -0.00066  -0.00074   2.86572
   R53        4.20073   0.00261   0.00167   0.03817   0.03973   4.24047
   R54        2.77429   0.00037  -0.00013   0.00171   0.00161   2.77590
   R55        1.91424  -0.00003  -0.00002  -0.00021  -0.00023   1.91401
   R56        2.90143   0.00013  -0.00010  -0.00079  -0.00072   2.90071
   R57        2.07519  -0.00010  -0.00004  -0.00059  -0.00063   2.07456
   R58        2.06857   0.00007  -0.00001   0.00009   0.00008   2.06865
   R59        2.41561   0.00143   0.00006   0.00132   0.00147   2.41708
   R60        2.54473   0.00033  -0.00003   0.00031   0.00028   2.54501
   R61        4.13567   0.00641   0.00093   0.06411   0.06497   4.20064
   R62        1.91796   0.00007  -0.00003  -0.00008  -0.00011   1.91785
   R63        2.78816   0.00095  -0.00010   0.00181   0.00171   2.78987
   R64        2.06823   0.00039  -0.00003   0.00086   0.00083   2.06906
   R65        2.06285   0.00033  -0.00005   0.00054   0.00049   2.06334
   R66        2.07348  -0.00058   0.00000  -0.00159  -0.00159   2.07189
   R67        2.07192   0.00007  -0.00005  -0.00019  -0.00023   2.07169
   R68        2.06826   0.00004  -0.00004  -0.00018  -0.00022   2.06804
   R69        2.06861   0.00004  -0.00001   0.00004   0.00003   2.06864
   R70        4.18915  -0.00377  -0.00177  -0.05940  -0.06118   4.12797
   R71        2.06944   0.00233  -0.00072   0.00108   0.00036   2.06980
   R72        2.06659   0.00074   0.00005   0.00315   0.00320   2.06978
   R73        2.95568  -0.00354  -0.00225  -0.02815  -0.03040   2.92528
   R74        2.96071  -0.00246  -0.00146  -0.01824  -0.01970   2.94101
   R75        2.06744   0.00132   0.00013   0.00522   0.00535   2.07279
   R76        2.06361   0.00342   0.00045   0.01316   0.01361   2.07722
   R77        2.85398   0.00924  -0.00125   0.01980   0.01855   2.87253
   R78        2.39026   0.01017  -0.00450  -0.02044  -0.02494   2.36532
   R79        2.54498   0.01583  -0.00160   0.02244   0.02084   2.56582
   R80        1.91472  -0.00228  -0.00090  -0.01129  -0.01218   1.90254
   R81        1.91185   0.00161  -0.00140  -0.00714  -0.00854   1.90331
   R82        2.06791   0.00155  -0.00057   0.00027  -0.00030   2.06761
   R83        2.06656   0.00123  -0.00076  -0.00204  -0.00280   2.06376
   R84        2.07076   0.00128  -0.00037   0.00132   0.00095   2.07170
    A1        1.92149   0.00097   0.00061   0.00977   0.01036   1.93186
    A2        1.93955  -0.00005   0.00020   0.00077   0.00103   1.94058
    A3        1.93472  -0.00014  -0.00002  -0.00068  -0.00063   1.93409
    A4        1.89676  -0.00057  -0.00051  -0.00724  -0.00784   1.88891
    A5        1.88747  -0.00030  -0.00016  -0.00226  -0.00251   1.88496
    A6        1.88239   0.00007  -0.00015  -0.00080  -0.00093   1.88146
    A7        1.98163  -0.00162  -0.00005  -0.00589  -0.00583   1.97580
    A8        1.91703  -0.00015  -0.00019  -0.00778  -0.00811   1.90892
    A9        1.90498   0.00084   0.00045   0.00946   0.00994   1.91492
   A10        1.89719   0.00070  -0.00006   0.00020   0.00004   1.89723
   A11        1.88427   0.00059  -0.00013   0.00467   0.00451   1.88877
   A12        1.87563  -0.00029  -0.00002  -0.00020  -0.00018   1.87545
   A13        1.94896   0.00155   0.00031   0.01119   0.01189   1.96085
   A14        1.94712  -0.00145  -0.00074  -0.01339  -0.01420   1.93292
   A15        1.89279   0.00074   0.00063   0.00983   0.01035   1.90314
   A16        1.90022   0.00014   0.00028   0.00380   0.00403   1.90425
   A17        1.88859  -0.00117  -0.00043  -0.00974  -0.01041   1.87818
   A18        1.88415   0.00014  -0.00005  -0.00210  -0.00208   1.88207
   A19        2.09301   0.00236   0.00067   0.01395   0.01467   2.10768
   A20        2.04528  -0.00141  -0.00073  -0.00909  -0.00983   2.03545
   A21        2.14449  -0.00095   0.00006  -0.00416  -0.00444   2.14005
   A22        1.81987   0.00090   0.00018   0.00212   0.00210   1.82197
   A23        1.81918   0.00198  -0.00115   0.01307   0.01204   1.83122
   A24        1.93936  -0.00006   0.00004  -0.00008  -0.00004   1.93932
   A25        1.91898   0.00053  -0.00015   0.00232   0.00219   1.92117
   A26        1.94421  -0.00028   0.00011  -0.00116  -0.00106   1.94316
   A27        1.88667  -0.00019   0.00002  -0.00041  -0.00039   1.88627
   A28        1.88982   0.00012  -0.00007  -0.00021  -0.00029   1.88953
   A29        1.88290  -0.00014   0.00004  -0.00048  -0.00044   1.88246
   A30        1.98123  -0.00117  -0.00155  -0.01623  -0.01773   1.96350
   A31        1.90009   0.00047   0.00067   0.00648   0.00716   1.90725
   A32        1.90877  -0.00003   0.00028   0.00089   0.00113   1.90990
   A33        1.89953   0.00052   0.00030   0.00616   0.00648   1.90601
   A34        1.91037   0.00052   0.00033   0.00508   0.00535   1.91572
   A35        1.85991  -0.00026   0.00009  -0.00149  -0.00144   1.85847
   A36        2.33339  -0.00173  -0.00111  -0.01587  -0.01695   2.31644
   A37        2.12233   0.00159   0.00100   0.01468   0.01564   2.13797
   A38        1.82718   0.00015   0.00011   0.00130   0.00141   1.82859
   A39        1.91616   0.00017   0.00008   0.00132   0.00138   1.91754
   A40        2.25345   0.00003  -0.00001   0.00044   0.00043   2.25388
   A41        2.11295  -0.00019  -0.00005  -0.00149  -0.00155   2.11140
   A42        1.90143  -0.00053  -0.00008  -0.00245  -0.00253   1.89890
   A43        2.18743   0.00014  -0.00001   0.00015   0.00014   2.18757
   A44        2.19389   0.00039   0.00010   0.00237   0.00247   2.19636
   A45        1.91629   0.00036  -0.00039  -0.00193  -0.00231   1.91398
   A46        2.18155  -0.00013   0.00025   0.00169   0.00193   2.18348
   A47        2.18440  -0.00022   0.00014   0.00043   0.00056   2.18496
   A48        1.86371  -0.00015   0.00029   0.00177   0.00205   1.86576
   A49        2.19786  -0.00025  -0.00099  -0.01233  -0.01326   2.18459
   A50        2.19297   0.00047   0.00074   0.01093   0.01162   2.20459
   A51        1.94235  -0.00003   0.00004   0.00017   0.00020   1.94255
   A52        1.94089   0.00025  -0.00004   0.00137   0.00128   1.94217
   A53        1.92780  -0.00072   0.00013  -0.00350  -0.00330   1.92449
   A54        1.88995  -0.00006   0.00001   0.00008   0.00000   1.88996
   A55        1.87491   0.00037  -0.00008   0.00139   0.00137   1.87628
   A56        1.88561   0.00021  -0.00006   0.00057   0.00053   1.88614
   A57        1.95902   0.00120   0.00168   0.02197   0.02396   1.98298
   A58        1.90560  -0.00011  -0.00008   0.00045   0.00024   1.90584
   A59        1.90728  -0.00030  -0.00087  -0.00965  -0.01059   1.89669
   A60        1.91301  -0.00039  -0.00032  -0.00451  -0.00505   1.90797
   A61        1.92313  -0.00075  -0.00041  -0.01069  -0.01112   1.91200
   A62        1.85269   0.00030  -0.00010   0.00133   0.00122   1.85391
   A63        2.29736   0.00138   0.00074   0.01509   0.01599   2.31335
   A64        2.16219  -0.00232  -0.00020  -0.01453  -0.01504   2.14714
   A65        1.82351   0.00094  -0.00053  -0.00024  -0.00083   1.82268
   A66        1.92028  -0.00103   0.00036  -0.00183  -0.00150   1.91877
   A67        2.24998   0.00049  -0.00008   0.00138   0.00124   2.25122
   A68        2.11291   0.00054  -0.00023   0.00054   0.00025   2.11316
   A69        1.90112  -0.00046   0.00043   0.00086   0.00133   1.90245
   A70        2.18964   0.00031  -0.00024  -0.00022  -0.00055   2.18908
   A71        2.19243   0.00015  -0.00016  -0.00064  -0.00089   2.19154
   A72        1.91314   0.00068  -0.00005   0.00268   0.00269   1.91583
   A73        2.18711  -0.00033   0.00015  -0.00024  -0.00018   2.18693
   A74        2.18270  -0.00035  -0.00009  -0.00211  -0.00230   2.18041
   A75        1.86672  -0.00013  -0.00018  -0.00150  -0.00176   1.86496
   A76        2.20123   0.00045  -0.00001   0.00862   0.00888   2.21012
   A77        2.19921  -0.00026   0.00030  -0.00374  -0.00382   2.19540
   A78        1.75153   0.00082  -0.00019   0.01029   0.00931   1.76084
   A79        2.20581  -0.00225   0.00057  -0.02581  -0.02560   2.18020
   A80        2.16229   0.00041  -0.00134  -0.01494  -0.01689   2.14540
   A81        2.11884  -0.00058  -0.00096   0.00006  -0.00060   2.11824
   A82        2.12690   0.00231  -0.00003   0.00966   0.00961   2.13652
   A83        2.11404  -0.00144   0.00003  -0.00576  -0.00573   2.10831
   A84        2.04205  -0.00085   0.00000  -0.00379  -0.00379   2.03827
   A85        2.36243  -0.00151  -0.00042  -0.00393  -0.00469   2.35774
   A86        2.14530   0.00341  -0.00022   0.01542   0.01520   2.16050
   A87        2.07018  -0.00168   0.00012  -0.00720  -0.00715   2.06303
   A88        2.06596  -0.00168   0.00008  -0.00727  -0.00725   2.05872
   A89        1.98936  -0.00180   0.00033  -0.00503  -0.00458   1.98478
   A90        1.90132   0.00198  -0.00020   0.01440   0.01415   1.91547
   A91        1.89975  -0.00068   0.00007  -0.00911  -0.00911   1.89064
   A92        1.81938  -0.00032  -0.00019   0.00200   0.00181   1.82118
   A93        1.94731   0.00113  -0.00006  -0.00239  -0.00262   1.94470
   A94        1.90362  -0.00018   0.00003   0.00160   0.00168   1.90529
   A95        2.09787  -0.00109   0.00017  -0.00292  -0.00330   2.09457
   A96        2.03337   0.00149  -0.00023   0.00692   0.00580   2.03917
   A97        2.14781  -0.00027  -0.00001   0.00227   0.00138   2.14919
   A98        2.10538   0.00402  -0.00092   0.01366   0.01262   2.11800
   A99        2.06389  -0.00109  -0.00001  -0.00020  -0.00066   2.06323
   A100       2.15537   0.00185  -0.00007   0.01013   0.00962   2.16499
   A101       2.03656  -0.00041  -0.00010   0.00214   0.00160   2.03817
   A102       1.91500  -0.00053   0.00005  -0.00300  -0.00295   1.91205
   A103       1.89379  -0.00006  -0.00006  -0.00158  -0.00165   1.89214
   A104       1.89787  -0.00081  -0.00001  -0.00402  -0.00403   1.89384
   A105       1.91357  -0.00011   0.00002  -0.00228  -0.00227   1.91130
   A106       1.93340   0.00093  -0.00005   0.00642   0.00637   1.93977
   A107       1.90969   0.00055   0.00006   0.00430   0.00436   1.91405
   A108       1.90318  -0.00001  -0.00002  -0.00025  -0.00027   1.90291
   A109       1.90584   0.00009   0.00003   0.00078   0.00082   1.90665
   A110       1.97613   0.00002   0.00000   0.00017   0.00017   1.97630
   A111       1.87724  -0.00007  -0.00001  -0.00068  -0.00070   1.87654
   A112       1.89285   0.00001   0.00000   0.00013   0.00013   1.89298
   A113       1.90607  -0.00005   0.00000  -0.00020  -0.00020   1.90587
   A114       1.72366  -0.00050   0.00015  -0.00865  -0.00848   1.71518
   A115       1.59558  -0.00067   0.00079   0.00866   0.00942   1.60500
   A116       1.52618  -0.00003   0.00084   0.00636   0.00737   1.53354
   A117       1.61624  -0.00024  -0.00093  -0.00900  -0.00995   1.60629
   A118       1.51835   0.00094   0.00026   0.02061   0.02066   1.53902
   A119       1.52571  -0.00440   0.00031  -0.03955  -0.03920   1.48651
   A120       1.56997   0.00014   0.00054  -0.00243  -0.00178   1.56818
   A121       1.63960   0.00195   0.00089   0.01696   0.01783   1.65743
   A122       1.44149   0.00602  -0.00106   0.04540   0.04413   1.48561
   A123       1.55575  -0.00299  -0.00168  -0.03496  -0.03653   1.51922
   A124       1.46952  -0.00094   0.00014  -0.00767  -0.00731   1.46221
   A125       1.67725   0.00082  -0.00010   0.00558   0.00605   1.68330
   A126       1.86588  -0.00156  -0.00137  -0.03914  -0.04044   1.82544
   A127       1.91054   0.00040   0.00057   0.01262   0.01294   1.92348
   A128       1.90510   0.00024   0.00041   0.01004   0.01020   1.91530
   A129       1.87958  -0.00023  -0.00044  -0.00541  -0.00589   1.87369
   A130       1.90828   0.00018   0.00091   0.00769   0.00863   1.91692
   A131       1.99036   0.00080  -0.00017   0.01048   0.01010   2.00046
   A132       1.93745  -0.00024  -0.00021   0.00371   0.00305   1.94049
   A133       1.91833  -0.00043   0.00006  -0.00109  -0.00113   1.91720
   A134       2.03894   0.00370   0.00140   0.03642   0.03741   2.07635
   A135       1.87320  -0.00161  -0.00104  -0.04024  -0.04134   1.83186
   A136       1.84230  -0.00078   0.00004   0.00221   0.00175   1.84404
   A137       1.84447  -0.00108  -0.00042  -0.00783  -0.00841   1.83605
   A138       2.60823   0.00679   0.00157   0.03286   0.03449   2.64273
   A139       2.06342   0.00249  -0.00012   0.01413   0.01396   2.07738
   A140       2.12452  -0.00792  -0.00274  -0.05255  -0.05536   2.06917
   A141       2.09481   0.00543   0.00284   0.03896   0.04175   2.13656
   A142       2.15442  -0.00252  -0.00060  -0.02083  -0.02151   2.13291
   A143       2.08873  -0.00186  -0.00212  -0.03031  -0.03252   2.05621
   A144       2.03869   0.00436   0.00266   0.05035   0.05293   2.09162
   A145       1.94223   0.00010   0.00056   0.00547   0.00600   1.94823
   A146       1.93290   0.00093  -0.00062   0.00179   0.00116   1.93405
   A147       1.95384   0.00112   0.00090   0.01461   0.01547   1.96931
   A148       1.87664  -0.00060  -0.00003  -0.00509  -0.00512   1.87152
   A149       1.88003  -0.00066  -0.00078  -0.01056  -0.01139   1.86865
   A150       1.87484  -0.00104  -0.00008  -0.00769  -0.00779   1.86704
   A151       2.90032  -0.00207   0.00200  -0.02019  -0.01774   2.88258
   A152       3.24938  -0.00489   0.00046  -0.04820  -0.04768   3.20169
   A153       3.31924  -0.00116   0.00095   0.00001   0.00094   3.32018
   A154       3.14242  -0.00026  -0.00009  -0.00264  -0.00258   3.13984
   A155       3.10426   0.00111   0.00136   0.04447   0.04613   3.15039
   A156       3.29404   0.00061  -0.00099  -0.00361  -0.00383   3.29021
   A157       3.14937   0.00295   0.00124   0.03909   0.04013   3.18950
   A158       3.19543  -0.00105  -0.00079  -0.01809  -0.01880   3.17663
    D1        1.06505   0.00012   0.00001   0.00580   0.00582   1.07087
    D2       -3.08998  -0.00021  -0.00024  -0.00378  -0.00401  -3.09399
    D3       -1.03779  -0.00016  -0.00011  -0.00298  -0.00313  -1.04092
    D4       -1.03734   0.00023   0.00012   0.00791   0.00810  -1.02924
    D5        1.09081  -0.00010  -0.00013  -0.00168  -0.00173   1.08908
    D6       -3.14019  -0.00005   0.00000  -0.00088  -0.00085  -3.14104
    D7       -3.13046   0.00028   0.00019   0.00886   0.00901  -3.12145
    D8       -1.00231  -0.00006  -0.00006  -0.00073  -0.00082  -1.00313
    D9        1.04988   0.00000   0.00007   0.00008   0.00006   1.04993
   D10       -1.05951  -0.00078  -0.00055  -0.02748  -0.02812  -1.08763
   D11        1.07140  -0.00053  -0.00049  -0.02416  -0.02470   1.04670
   D12       -3.13894  -0.00075  -0.00060  -0.02851  -0.02926   3.11499
   D13        3.08453  -0.00001  -0.00022  -0.01362  -0.01386   3.07067
   D14       -1.06775   0.00025  -0.00017  -0.01030  -0.01044  -1.07819
   D15        1.00510   0.00003  -0.00027  -0.01465  -0.01500   0.99010
   D16        1.05499  -0.00035  -0.00010  -0.01600  -0.01610   1.03888
   D17       -3.09729  -0.00009  -0.00005  -0.01268  -0.01268  -3.10997
   D18       -1.02444  -0.00032  -0.00015  -0.01703  -0.01724  -1.04168
   D19       -0.83995  -0.00120  -0.00088  -0.03007  -0.03092  -0.87087
   D20        2.27214  -0.00084  -0.00076  -0.00434  -0.00493   2.26721
   D21       -2.99760  -0.00051  -0.00035  -0.02329  -0.02375  -3.02135
   D22        0.11449  -0.00015  -0.00023   0.00244   0.00224   0.11673
   D23        1.24197  -0.00011  -0.00020  -0.01748  -0.01773   1.22424
   D24       -1.92913   0.00025  -0.00008   0.00825   0.00826  -1.92087
   D25        2.95409   0.00117   0.00005   0.04094   0.04157   2.99566
   D26       -0.15626   0.00080  -0.00006   0.01376   0.01405  -0.14221
   D27       -2.96288  -0.00058   0.00086  -0.01581  -0.01490  -2.97778
   D28        0.14827  -0.00015   0.00099   0.01106   0.01196   0.16023
   D29        0.05480  -0.00049  -0.00108  -0.01633  -0.01736   0.03744
   D30       -0.09560   0.00017  -0.00102  -0.00286  -0.00355  -0.09915
   D31        2.41514  -0.00255  -0.00098  -0.04597  -0.04732   2.36782
   D32       -1.04449  -0.00007  -0.00012  -0.00090  -0.00100  -1.04549
   D33        1.07408   0.00015  -0.00028   0.00082   0.00054   1.07462
   D34        3.09987   0.00008   0.00033   0.00314   0.00347   3.10334
   D35       -3.13249  -0.00015  -0.00008  -0.00185  -0.00191  -3.13440
   D36       -1.01392   0.00008  -0.00024  -0.00012  -0.00037  -1.01429
   D37        1.01187   0.00001   0.00038   0.00220   0.00256   1.01444
   D38        1.06430  -0.00015  -0.00010  -0.00203  -0.00212   1.06218
   D39       -3.10031   0.00008  -0.00026  -0.00030  -0.00058  -3.10089
   D40       -1.07452   0.00001   0.00035   0.00202   0.00235  -1.07217
   D41       -0.08110   0.00026   0.00036   0.00185   0.00221  -0.07889
   D42        3.03082   0.00054   0.00031   0.00762   0.00793   3.03875
   D43       -2.19998   0.00007   0.00032  -0.00006   0.00028  -2.19971
   D44        0.91193   0.00034   0.00027   0.00572   0.00600   0.91793
   D45        2.05684  -0.00020  -0.00013  -0.00453  -0.00467   2.05217
   D46       -1.11443   0.00007  -0.00017   0.00124   0.00105  -1.11337
   D47        3.11071   0.00059   0.00062   0.00834   0.00890   3.11961
   D48        0.00730   0.00005  -0.00009   0.00018   0.00005   0.00735
   D49       -0.00476   0.00032   0.00064   0.00303   0.00367  -0.00109
   D50       -3.10816  -0.00022  -0.00007  -0.00513  -0.00519  -3.11335
   D51       -3.11450  -0.00037  -0.00061  -0.00456  -0.00523  -3.11973
   D52       -0.00325  -0.00013  -0.00012  -0.00204  -0.00221  -0.00546
   D53        0.00491  -0.00021  -0.00066  -0.00059  -0.00125   0.00366
   D54        3.11616   0.00004  -0.00018   0.00193   0.00178   3.11793
   D55        0.00290  -0.00032  -0.00039  -0.00442  -0.00481  -0.00191
   D56       -2.89429  -0.00066  -0.00070  -0.00800  -0.00868  -2.90296
   D57        3.10990   0.00017   0.00025   0.00301   0.00324   3.11314
   D58        0.21272  -0.00016  -0.00005  -0.00057  -0.00062   0.21209
   D59       -0.00333   0.00001   0.00045  -0.00218  -0.00173  -0.00506
   D60        3.09346   0.00024   0.00037   0.00228   0.00267   3.09613
   D61       -3.11444  -0.00023  -0.00003  -0.00466  -0.00472  -3.11916
   D62       -0.01764   0.00000  -0.00012  -0.00020  -0.00032  -0.01797
   D63        0.00030   0.00019  -0.00004   0.00399   0.00395   0.00425
   D64        2.89836   0.00039  -0.00005   0.00340   0.00338   2.90174
   D65       -3.09640  -0.00004   0.00004  -0.00052  -0.00049  -3.09689
   D66       -0.19834   0.00017   0.00003  -0.00112  -0.00106  -0.19940
   D67       -2.06766   0.00143   0.00120   0.02420   0.02522  -2.04243
   D68        1.06616  -0.00152  -0.00004  -0.01489  -0.01490   1.05126
   D69        2.70474   0.00046   0.00082   0.00185   0.00278   2.70751
   D70       -0.49070   0.00151   0.00162   0.01995   0.02158  -0.46912
   D71        1.36305   0.00115   0.00097   0.02210   0.02291   1.38596
   D72       -1.78632  -0.00181  -0.00027  -0.01699  -0.01722  -1.80354
   D73       -0.14774   0.00017   0.00059  -0.00025   0.00046  -0.14728
   D74        2.94001   0.00122   0.00139   0.01785   0.01926   2.95927
   D75       -1.06294   0.00015   0.00013   0.00397   0.00425  -1.05869
   D76        3.09538  -0.00007  -0.00051  -0.00517  -0.00565   3.08973
   D77        1.07596  -0.00021   0.00014  -0.00165  -0.00140   1.07456
   D78        1.04581   0.00022   0.00014   0.00513   0.00526   1.05107
   D79       -1.07906   0.00000  -0.00050  -0.00401  -0.00464  -1.08370
   D80       -3.09847  -0.00013   0.00015  -0.00049  -0.00039  -3.09886
   D81        3.13927   0.00018   0.00012   0.00442   0.00457  -3.13935
   D82        1.01440  -0.00004  -0.00051  -0.00472  -0.00533   1.00906
   D83       -1.00502  -0.00018   0.00014  -0.00120  -0.00109  -1.00610
   D84        0.29942   0.00003  -0.00060   0.00261   0.00196   0.30138
   D85       -2.82214  -0.00047  -0.00097  -0.02272  -0.02379  -2.84594
   D86        2.42005   0.00042   0.00019   0.01471   0.01493   2.43498
   D87       -0.70151  -0.00008  -0.00018  -0.01062  -0.01083  -0.71234
   D88       -1.83049   0.00011  -0.00036   0.00746   0.00712  -1.82337
   D89        1.33113  -0.00039  -0.00073  -0.01788  -0.01864   1.31250
   D90       -3.12840  -0.00028  -0.00219  -0.02588  -0.02839   3.12640
   D91        0.00609  -0.00020  -0.00027  -0.01177  -0.01221  -0.00612
   D92       -0.00398   0.00012  -0.00186  -0.00432  -0.00626  -0.01024
   D93        3.13051   0.00020   0.00005   0.00978   0.00992   3.14044
   D94        3.12848   0.00019   0.00196   0.01992   0.02171  -3.13300
   D95       -0.01272   0.00005   0.00025   0.00571   0.00579  -0.00693
   D96        0.00235  -0.00021   0.00166   0.00016   0.00189   0.00424
   D97       -3.13885  -0.00035  -0.00006  -0.01405  -0.01403   3.13031
   D98        0.00420   0.00001   0.00140   0.00701   0.00845   0.01265
   D99        2.96292   0.00031   0.00207   0.02544   0.02765   2.99057
   D100      -3.13094  -0.00006  -0.00034  -0.00581  -0.00624  -3.13719
   D101      -0.17222   0.00024   0.00033   0.01262   0.01295  -0.15926
   D102       0.00017   0.00023  -0.00086   0.00426   0.00336   0.00353
   D103      -3.11917  -0.00012  -0.00137  -0.01134  -0.01274  -3.13191
   D104       3.14136   0.00038   0.00086   0.01849   0.01931  -3.12252
   D105       0.02203   0.00003   0.00035   0.00290   0.00321   0.02524
   D106      -0.00262  -0.00015  -0.00031  -0.00681  -0.00713  -0.00975
   D107      -2.96162  -0.00054  -0.00094  -0.02688  -0.02783  -2.98945
   D108       3.11679   0.00019   0.00020   0.00876   0.00892   3.12571
   D109       0.15779  -0.00020  -0.00042  -0.01131  -0.01177   0.14602
   D110       0.24569   0.00046  -0.00058   0.03028   0.02982   0.27551
   D111       1.76318   0.00061   0.00029   0.04049   0.04084   1.80402
   D112      -3.04835  -0.00015   0.00041   0.03389   0.03366  -3.01470
   D113      -1.37096   0.00069   0.00028   0.03981   0.04019  -1.33077
   D114      -3.11262   0.00085   0.00015   0.05272   0.05310  -3.05952
   D115      -1.59513   0.00100   0.00103   0.06293   0.06412  -1.53101
   D116      -0.12347   0.00024   0.00114   0.05633   0.05693  -0.06654
   D117       1.55392   0.00107   0.00101   0.06225   0.06346   1.61738
   D118       0.04579  -0.00049   0.00027  -0.01623  -0.01641   0.02938
   D119      -2.51994   0.00071   0.00234   0.03366   0.03565  -2.48429
   D120       0.05933  -0.00076  -0.00088  -0.01085  -0.01099   0.04835
   D121      -1.46843  -0.00073  -0.00177  -0.01819  -0.01958  -1.48801
   D122      -2.92784  -0.00002  -0.00173  -0.01189  -0.01411  -2.94195
   D123       1.67522  -0.00106  -0.00183  -0.02082  -0.02228   1.65294
   D124      -2.38082   0.00090   0.00112   0.04399   0.04528  -2.33554
   D125       2.37460   0.00093   0.00022   0.03666   0.03668   2.41129
   D126       0.91520   0.00164   0.00027   0.04295   0.04215   0.95735
   D127      -0.76493   0.00060   0.00017   0.03403   0.03398  -0.73094
   D128       0.82298  -0.00269   0.00008  -0.02061  -0.02083   0.80214
   D129      -2.34009  -0.00194   0.00004  -0.01434  -0.01455  -2.35464
   D130       0.10311  -0.00030   0.00014  -0.01539  -0.01532   0.08779
   D131      -3.10296   0.00059  -0.00033   0.00194   0.00156  -3.10140
   D132      -3.01785  -0.00102   0.00018  -0.02138  -0.02134  -3.03919
   D133       0.05927  -0.00012  -0.00029  -0.00405  -0.00446   0.05481
   D134      -1.16119  -0.00034   0.00003  -0.00153  -0.00151  -1.16270
   D135       0.88547  -0.00038   0.00002  -0.00205  -0.00204   0.88343
   D136       3.01312  -0.00035   0.00004  -0.00163  -0.00159   3.01153
   D137       1.95993   0.00042  -0.00001   0.00461   0.00460   1.96452
   D138      -2.27659   0.00038  -0.00002   0.00409   0.00407  -2.27253
   D139      -0.14894   0.00040   0.00000   0.00451   0.00451  -0.14443
   D140       3.11023  -0.00224   0.00023  -0.02110  -0.02068   3.08954
   D141       1.38383  -0.00170   0.00015  -0.01094  -0.01084   1.37299
   D142      -1.58037  -0.00300   0.00103  -0.01271  -0.01136  -1.59173
   D143      -0.14693   0.00278  -0.00013   0.03054   0.03048  -0.11646
   D144       0.64831  -0.00076  -0.00026  -0.03054  -0.03183   0.61648
   D145      -1.38859   0.00083  -0.00057   0.00123   0.00062  -1.38797
   D146       0.63482   0.00066  -0.00075   0.01024   0.00950   0.64432
   D147       2.70866   0.00119  -0.00078   0.01522   0.01437   2.72303
   D148       1.81733  -0.00006  -0.00010  -0.01606  -0.01622   1.80111
   D149      -2.44245  -0.00023  -0.00028  -0.00704  -0.00734  -2.44979
   D150      -0.36860   0.00030  -0.00032  -0.00207  -0.00248  -0.37108
   D151       0.73191   0.00102  -0.00057   0.02615   0.02558   0.75750
   D152      -2.50430   0.00252  -0.00148   0.09789   0.09636  -2.40794
   D153      -1.33882  -0.00022  -0.00037   0.01001   0.00963  -1.32919
   D154       1.70815   0.00128  -0.00128   0.08175   0.08041   1.78856
   D155       2.89239  -0.00038  -0.00027   0.00814   0.00790   2.90029
   D156      -0.34382   0.00112  -0.00118   0.07988   0.07867  -0.26515
   D157       0.93231  -0.00290   0.00075  -0.03095  -0.03042   0.90189
   D158      -2.10823  -0.00459   0.00173  -0.10780  -0.10607  -2.21430
   D159       0.01785  -0.00199   0.00063  -0.06539  -0.06485  -0.04700
   D160      -2.86596  -0.00352   0.00151  -0.12147  -0.12003  -2.98600
   D161       3.06186  -0.00049  -0.00030   0.00830   0.00807   3.06993
   D162       0.17805  -0.00202   0.00058  -0.04778  -0.04711   0.13094
   D163      -2.69278  -0.00204  -0.00021  -0.02791  -0.02818  -2.72096
   D164       0.48363   0.00081   0.00101   0.01022   0.01095   0.49458
   D165      -1.17016  -0.00062   0.00001  -0.00293  -0.00287  -1.17303
   D166       2.02526  -0.00167  -0.00079  -0.02097  -0.02165   2.00362
   D167      -2.50293   0.00089  -0.00056   0.02599   0.02546  -2.47747
   D168      -0.41258   0.00042  -0.00054   0.02050   0.01999  -0.39258
   D169       1.66316   0.00058  -0.00051   0.02247   0.02199   1.68515
   D170       0.89272  -0.00051   0.00031  -0.02894  -0.02866   0.86406
   D171       2.98308  -0.00099   0.00032  -0.03443  -0.03414   2.94894
   D172      -1.22437  -0.00082   0.00035  -0.03246  -0.03214  -1.25651
   D173      -2.46642   0.00079  -0.00078  -0.01373  -0.01418  -2.48060
   D174      -0.74263   0.00030  -0.00060  -0.02255  -0.02278  -0.76542
   D175       2.22184   0.00160  -0.00148  -0.02094  -0.02248   2.19936
   D176       0.78273  -0.00411  -0.00023  -0.06262  -0.06247   0.72026
   D177       1.60907  -0.00075  -0.00140  -0.08506  -0.08644   1.52263
   D178      -2.60447  -0.00316  -0.00279  -0.13329  -0.13617  -2.74064
   D179      -0.50399  -0.00229  -0.00231  -0.11851  -0.12092  -0.62491
   D180      -0.41344   0.00101   0.00017  -0.04240  -0.04216  -0.45559
   D181       1.65621  -0.00140  -0.00122  -0.09062  -0.09189   1.56432
   D182      -2.52650  -0.00052  -0.00074  -0.07585  -0.07664  -2.60313
   D183      -2.53442   0.00043  -0.00056  -0.05507  -0.05549  -2.58991
   D184      -0.46478  -0.00198  -0.00195  -0.10330  -0.10522  -0.57000
   D185       1.63571  -0.00110  -0.00147  -0.08852  -0.08997   1.54574
   D186       2.35202   0.00133   0.00110   0.05121   0.05237   2.40439
   D187      -1.84473   0.00127   0.00101   0.04958   0.05064  -1.79409
   D188       0.24712   0.00133   0.00109   0.05081   0.05194   0.29906
   D189      -1.89567  -0.00030   0.00019   0.01424   0.01441  -1.88126
   D190       0.19076  -0.00037   0.00011   0.01262   0.01268   0.20345
   D191       2.28261  -0.00031   0.00019   0.01384   0.01398   2.29660
   D192       0.20936   0.00007   0.00017   0.01990   0.02007   0.22943
   D193       2.29579   0.00000   0.00008   0.01828   0.01834   2.31413
   D194      -1.89555   0.00006   0.00016   0.01950   0.01964  -1.87591
   D195       2.99859  -0.00046   0.00031  -0.04820  -0.04768   2.95091
   D196      -0.17470  -0.00020  -0.00149  -0.02798  -0.02950  -0.20420
   D197       0.83613  -0.00202  -0.00037  -0.07940  -0.07972   0.75641
   D198      -2.33716  -0.00177  -0.00217  -0.05919  -0.06153  -2.39869
   D199      -1.14535   0.00058   0.00097  -0.03183  -0.03077  -1.17612
   D200       1.96455   0.00083  -0.00083  -0.01162  -0.01259   1.95196
   D201      -2.29488   0.00038   0.00047   0.01591   0.01672  -2.27816
   D202       0.87785   0.00038   0.00222  -0.00224  -0.00036   0.87749
   D203      -0.00941  -0.00025   0.00001  -0.01928  -0.01926  -0.02867
   D204      -3.09356   0.00010   0.00236  -0.00379  -0.00144  -3.09499
   D205       3.09993  -0.00005  -0.00181   0.00081  -0.00100   3.09892
   D206       0.01578   0.00030   0.00054   0.01629   0.01682   0.03260
         Item               Value     Threshold  Converged?
 Maximum Force            0.015833     0.000450     NO 
 RMS     Force            0.001651     0.000300     NO 
 Maximum Displacement     1.122851     0.001800     NO 
 RMS     Displacement     0.242445     0.001200     NO 
 Predicted change in Energy=-6.366522D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.343708   -1.236728    0.317050
      2          6           0        6.024212   -0.149316   -0.546145
      3          6           0        5.390433    1.251994   -0.372827
      4          6           0        3.925619    1.286359   -0.812680
      5          8           0        3.572454    0.818383   -1.951309
      6          8           0        3.059474    1.816763    0.043203
      7          6           0        2.218921   -4.258968   -2.973144
      8          6           0        0.944301   -3.909455   -3.767016
      9          6           0        0.146686   -2.811873   -3.120255
     10          6           0        0.291431   -2.123428   -1.929669
     11          7           0       -0.988916   -2.244301   -3.727068
     12          6           0       -1.479547   -1.254340   -2.909848
     13          7           0       -0.722087   -1.162074   -1.808879
     14          6           0       -4.710681   -3.922391    1.528577
     15          6           0       -5.082499   -2.518920    2.057783
     16          6           0       -4.102066   -1.442165    1.657718
     17          6           0       -3.117284   -1.383835    0.676387
     18          7           0       -4.039146   -0.188882    2.292286
     19          6           0       -3.055869    0.568066    1.693838
     20          7           0       -2.486161   -0.130078    0.705421
     21          1           0        4.286214   -1.348966    0.037721
     22          1           0        5.392088   -0.983450    1.386339
     23          1           0        5.835742   -2.208228    0.179750
     24          1           0        7.090279   -0.089129   -0.283273
     25          1           0        5.961719   -0.425268   -1.605907
     26          1           0        5.459844    1.583317    0.669702
     27          1           0        5.941145    1.974078   -0.993113
     28          1           0        2.879872   -3.389065   -2.884522
     29          1           0        2.772188   -5.055746   -3.482026
     30          1           0        1.976000   -4.610476   -1.962774
     31          1           0        1.223822   -3.601697   -4.785849
     32          1           0        0.320475   -4.810004   -3.872927
     33          1           0        1.050036   -2.227066   -1.172526
     34          1           0       -1.363620   -2.507694   -4.629268
     35          1           0       -2.320873   -0.622112   -3.139215
     36          1           0       -4.678640   -3.939232    0.432659
     37          1           0       -3.733156   -4.243790    1.906209
     38          1           0       -5.456681   -4.658022    1.847638
     39          1           0       -5.156926   -2.554001    3.154953
     40          1           0       -6.085240   -2.258418    1.690139
     41          1           0       -2.828346   -2.135036   -0.038777
     42          1           0       -4.631501    0.112619    3.056048
     43          1           0       -2.780215    1.569736    1.980124
     44          8           0        0.978007    1.210217   -1.124261
     45          1           0        1.466584    0.852334   -1.901031
     46          1           0        1.801671    1.529114   -0.493083
     47          6           0       -2.675282    2.685473   -1.765517
     48          8           0       -2.075721    1.567723   -1.794549
     49          7           0       -2.061753    3.835125   -1.355310
     50          6           0       -0.636237    3.922522   -1.011714
     51          6           0       -0.306768    3.400891    0.393824
     52          8           0       -0.835200    2.314136    0.813014
     53          7           0        0.567900    4.122423    1.120538
     54          1           0       -0.052584    3.280187   -1.683978
     55          1           0       -0.314752    4.961256   -1.138228
     56          1           0       -2.610786    4.685674   -1.323744
     57          1           0        0.989887    4.939269    0.690804
     58          6           0        1.141483    3.675677    2.405445
     59          1           0        1.224198    4.529154    3.086281
     60          1           0        0.475353    2.926840    2.838682
     61          1           0        2.123346    3.228031    2.211408
     62          6           0       -4.120143    2.803325   -2.210683
     63          1           0       -4.179629    2.606087   -3.287444
     64          1           0       -4.717524    2.040106   -1.702496
     65          1           0       -4.553418    3.789268   -2.014446
     66         30           0       -0.739276    0.444159   -0.384985
     67          6           0        2.608793   -1.122119    4.112650
     68          1           0        1.826766   -0.677408    4.737413
     69          1           0        3.500167   -0.518739    4.315208
     70          6           0        2.261746   -0.944663    2.614538
     71          1           0        2.630291    0.015554    2.233369
     72          1           0        2.783784   -1.706006    2.017790
     73          8           0        0.499641   -0.682445    1.017719
     74          6           0        0.807107   -1.026998    2.181093
     75          7           0       -0.109796   -1.488514    3.069826
     76          1           0        0.146307   -1.798670    3.992766
     77          1           0       -1.063356   -1.577210    2.757926
     78          6           0        2.857356   -2.594734    4.550524
     79          1           0        2.974774   -3.257535    3.687953
     80          1           0        3.769505   -2.673860    5.145829
     81          1           0        2.041383   -3.000938    5.159669
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940912      0.0732080      0.0688608
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4760.2986157229 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32858 LenP2D=  117945.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997531    0.060541   -0.009906   -0.034184 Ang=   8.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.96683020     A.U. after   13 cycles
            NFock= 13  Conv=0.29D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32858 LenP2D=  117945.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000621640    0.000189182   -0.000130146
      3        6          -0.000253701   -0.000559359    0.000582949
      4        6          -0.000048624    0.001752543    0.000281629
      5        8          -0.001599929   -0.001805971   -0.001105983
      6        8           0.003868003   -0.000696140   -0.003650317
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000298084   -0.000161857   -0.000231153
      9        6           0.001984504   -0.000283682    0.003055201
     10        6          -0.000862458    0.000519539   -0.003194174
     11        7          -0.000169382   -0.000024895   -0.000665106
     12        6          -0.001086597   -0.000985520    0.000190928
     13        7           0.002572612    0.002678168   -0.000242468
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000264233    0.000719415   -0.000038247
     16        6          -0.002752886   -0.001742561    0.001311470
     17        6           0.002198492    0.000365151   -0.000900230
     18        7           0.000745837    0.000562667    0.000165606
     19        6           0.002682489    0.000179518    0.000538619
     20        7          -0.001759951   -0.001975263   -0.002943865
     21        1          -0.001007605    0.000400716    0.000212767
     22        1          -0.000214359    0.000423979    0.000208761
     23        1          -0.000185292   -0.000447760    0.000097336
     24        1          -0.000082261   -0.000185429    0.000194745
     25        1           0.000172130   -0.000747237   -0.000060370
     26        1           0.000825254    0.000366802    0.000087419
     27        1          -0.000447998   -0.000138116   -0.000054703
     28        1          -0.000050411    0.000103635    0.000181288
     29        1          -0.000316493   -0.000143703   -0.000175505
     30        1           0.000252509   -0.000176030   -0.000016502
     31        1          -0.000394509   -0.000181137   -0.000101235
     32        1          -0.000019703   -0.000159117   -0.000004401
     33        1           0.000024254    0.000306780    0.000222144
     34        1           0.000173965    0.000026970    0.000232536
     35        1           0.000099411    0.000018376    0.000146109
     36        1          -0.000172285    0.000151951    0.000202657
     37        1          -0.000383708   -0.000242533    0.000040857
     38        1           0.000299988    0.000210133   -0.000337435
     39        1          -0.000065024   -0.000045532   -0.000056312
     40        1           0.000533586    0.000747166    0.000114413
     41        1          -0.000107829   -0.000476298    0.000081861
     42        1          -0.000091382   -0.000034973   -0.000092976
     43        1          -0.000158541   -0.000421522   -0.000253616
     44        8           0.003925289    0.003868297    0.000376060
     45        1          -0.000192306   -0.000122933    0.000041462
     46        1          -0.002464081    0.001512270   -0.000978780
     47        6          -0.000569818   -0.000780922   -0.000177880
     48        8           0.000949792    0.001277070    0.000197482
     49        7          -0.000645668   -0.000819178   -0.001095210
     50        6          -0.002167482   -0.001259617    0.000774518
     51        6           0.004476755   -0.000042059   -0.001303745
     52        8          -0.001843162    0.002370398   -0.001202310
     53        7          -0.000316136    0.001307753   -0.000381602
     54        1           0.000319101   -0.000355670    0.001207672
     55        1          -0.000500587   -0.000253601    0.000455221
     56        1           0.000054210    0.000180242   -0.000057495
     57        1           0.000024120    0.000121117   -0.000004958
     58        6          -0.000046457   -0.001408517    0.003447114
     59        1          -0.000961674   -0.000477998    0.000290119
     60        1          -0.000600968   -0.000383966   -0.000052462
     61        1          -0.000424610   -0.000328878   -0.001883073
     62        6           0.000338395    0.000511089    0.000518764
     63        1           0.000094419   -0.000043984    0.000127724
     64        1          -0.000031766   -0.000075153   -0.000083124
     65        1           0.000051608    0.000005806    0.000026244
     66       30          -0.003694471   -0.004903422    0.004200115
     67        6           0.000698033   -0.001966372    0.001943894
     68        1           0.001786353    0.003035342   -0.001895665
     69        1          -0.001747978   -0.001699544    0.000692190
     70        6          -0.003275302    0.000861825    0.000454317
     71        1           0.000652690    0.000530172    0.001157672
     72        1          -0.002023399    0.001253667   -0.000199787
     73        8           0.012289177    0.004102038    0.017951623
     74        6          -0.015724302   -0.001957905   -0.017176234
     75        7           0.003516420   -0.000603687    0.001531721
     76        1          -0.001010979   -0.000762398   -0.002356096
     77        1           0.006580894   -0.001427115   -0.000575731
     78        6           0.001236385    0.001075248   -0.000704860
     79        1          -0.001164986   -0.000727636    0.001879337
     80        1          -0.001456006   -0.000692379   -0.002011597
     81        1           0.001382829   -0.000305968   -0.000791858
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017951623 RMS     0.002456882

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.020295446 RMS     0.001663378
 Search for a local minimum.
 Step number   6 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -2.24D-03 DEPred=-6.37D-03 R= 3.52D-01
 Trust test= 3.52D-01 RLast= 5.23D-01 DXMaxT set to 8.49D-01
 ITU=  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00225   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00237   0.00237   0.00246   0.00254   0.00413
     Eigenvalues ---    0.00529   0.00547   0.00612   0.00674   0.00680
     Eigenvalues ---    0.00703   0.00756   0.00766   0.00793   0.01055
     Eigenvalues ---    0.01081   0.01182   0.01266   0.01296   0.01314
     Eigenvalues ---    0.01348   0.01365   0.01374   0.01472   0.01564
     Eigenvalues ---    0.01652   0.01798   0.01816   0.01828   0.01919
     Eigenvalues ---    0.01935   0.02092   0.02111   0.02162   0.02218
     Eigenvalues ---    0.02267   0.02275   0.02353   0.02634   0.02827
     Eigenvalues ---    0.03026   0.03173   0.03198   0.03249   0.03438
     Eigenvalues ---    0.03875   0.03950   0.04141   0.04400   0.04582
     Eigenvalues ---    0.04777   0.04883   0.05190   0.05209   0.05256
     Eigenvalues ---    0.05368   0.05386   0.05393   0.05410   0.05413
     Eigenvalues ---    0.05426   0.05476   0.05514   0.05535   0.06005
     Eigenvalues ---    0.06420   0.06828   0.06911   0.07050   0.07477
     Eigenvalues ---    0.07488   0.07523   0.07588   0.07705   0.07984
     Eigenvalues ---    0.08329   0.08673   0.08683   0.09110   0.09274
     Eigenvalues ---    0.09368   0.09525   0.09623   0.09750   0.10020
     Eigenvalues ---    0.10419   0.10736   0.11211   0.12125   0.12337
     Eigenvalues ---    0.12482   0.12832   0.12942   0.13239   0.13405
     Eigenvalues ---    0.13484   0.13554   0.14053   0.14280   0.14942
     Eigenvalues ---    0.15028   0.15808   0.15922   0.15975   0.15979
     Eigenvalues ---    0.15990   0.15991   0.15992   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16020   0.16064   0.16191   0.16788   0.19204
     Eigenvalues ---    0.19943   0.20726   0.21173   0.21738   0.21879
     Eigenvalues ---    0.21938   0.22043   0.22315   0.22453   0.22724
     Eigenvalues ---    0.22784   0.22956   0.23249   0.23453   0.23638
     Eigenvalues ---    0.23879   0.24563   0.24829   0.24980   0.24997
     Eigenvalues ---    0.25032   0.27330   0.27734   0.27842   0.28062
     Eigenvalues ---    0.28076   0.28218   0.28378   0.28508   0.29173
     Eigenvalues ---    0.29518   0.30362   0.30715   0.31599   0.32136
     Eigenvalues ---    0.33582   0.33630   0.33665   0.33671   0.33751
     Eigenvalues ---    0.33758   0.33761   0.33853   0.33894   0.33989
     Eigenvalues ---    0.34014   0.34028   0.34042   0.34053   0.34068
     Eigenvalues ---    0.34093   0.34104   0.34112   0.34166   0.34169
     Eigenvalues ---    0.34285   0.34286   0.34300   0.34304   0.34460
     Eigenvalues ---    0.34608   0.34629   0.34994   0.36240   0.36303
     Eigenvalues ---    0.36315   0.36347   0.36662   0.37200   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37249   0.37400   0.38906
     Eigenvalues ---    0.39158   0.39554   0.42343   0.42683   0.45159
     Eigenvalues ---    0.45243   0.45471   0.45572   0.45603   0.45622
     Eigenvalues ---    0.47622   0.48525   0.48892   0.49024   0.49347
     Eigenvalues ---    0.49506   0.52458   0.54880   0.55355   0.55728
     Eigenvalues ---    0.56828   0.70850   0.71292   0.746361000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-3.84416161D-03 EMin= 2.25284194D-03
 Quartic linear search produced a step of -0.35958.
 Iteration  1 RMS(Cart)=  0.09445244 RMS(Int)=  0.00211411
 Iteration  2 RMS(Cart)=  0.00601922 RMS(Int)=  0.00014305
 Iteration  3 RMS(Cart)=  0.00003017 RMS(Int)=  0.00014286
 New curvilinear step failed, DQL= 2.08D-08 SP=-1.90D-01.
 ITry= 1 IFail=1 DXMaxC= 6.14D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08673842 RMS(Int)=  0.00178562
 Iteration  2 RMS(Cart)=  0.00522592 RMS(Int)=  0.00012736
 Iteration  3 RMS(Cart)=  0.00001998 RMS(Int)=  0.00012722
 New curvilinear step failed, DQL= 1.30D-08 SP=-1.98D-01.
 ITry= 2 IFail=1 DXMaxC= 5.70D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07997239 RMS(Int)=  0.00149608
 Iteration  2 RMS(Cart)=  0.00451602 RMS(Int)=  0.00011333
 Iteration  3 RMS(Cart)=  0.00001270 RMS(Int)=  0.00011323
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011323
 ITry= 3 IFail=0 DXMaxC= 5.26D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686  -0.00006   0.00000   0.00000   0.00000  -9.63686
    Y1       -2.07506  -0.00028   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32601  -0.00111   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78568   0.00104   0.00000   0.00000   0.00000  -3.78568
    Y7       -8.02400   0.00049   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71706  -0.00029   0.00000   0.00000   0.00000   5.71706
   X14        9.40213   0.00080   0.00000   0.00000   0.00000   9.40213
   Y14       -7.00579  -0.00151   0.00000   0.00000   0.00000  -7.00579
   Z14       -2.60756  -0.00036   0.00000   0.00000   0.00000  -2.60756
    R1        2.92185  -0.00200  -0.00141  -0.00292  -0.00349   2.91836
    R2        2.07777  -0.00096  -0.00207   0.00110  -0.00138   2.07639
    R3        2.07859  -0.00008  -0.00069   0.00123   0.00033   2.07891
    R4        2.07419   0.00049   0.00045   0.00053   0.00089   2.07509
    R5        2.92473   0.00045   0.00119  -0.00129   0.00015   2.92489
    R6        2.07803   0.00002   0.00004  -0.00011  -0.00005   2.07798
    R7        2.07281   0.00017   0.00002   0.00043   0.00037   2.07318
    R8        2.89093  -0.00018  -0.00027  -0.00032  -0.00070   2.89023
    R9        2.07135   0.00000   0.00008  -0.00004   0.00005   2.07140
   R10        2.07822   0.00011  -0.00012   0.00044   0.00023   2.07845
   R11        2.42018  -0.00002  -0.00042  -0.00002  -0.00048   2.41970
   R12        2.50990   0.00249   0.00214   0.00028   0.00236   2.51226
   R13        3.98117   0.00051   0.00174   0.01236   0.01149   3.99266
   R14        2.64049  -0.00156   0.00268  -0.01027  -0.00559   2.63490
   R15        2.91352   0.00095   0.00011   0.00174   0.00163   2.91515
   R16        2.07133   0.00010   0.00017   0.00007   0.00016   2.07149
   R17        2.07002   0.00019   0.00012   0.00031   0.00036   2.07039
   R18        2.07304   0.00012   0.00011   0.00022   0.00030   2.07333
   R19        2.84036   0.00188   0.00188   0.00284   0.00416   2.84452
   R20        2.07944  -0.00003   0.00023  -0.00037  -0.00007   2.07937
   R21        2.07987   0.00012   0.00025  -0.00007   0.00019   2.08006
   R22        2.61329   0.00247   0.00210   0.00316   0.00456   2.61785
   R23        2.65905  -0.00018  -0.00029  -0.00054  -0.00068   2.65837
   R24        2.64967   0.00066   0.00254  -0.00137   0.00141   2.65108
   R25        2.03485  -0.00020   0.00012  -0.00051  -0.00028   2.03457
   R26        2.59697   0.00048  -0.00111   0.00141   0.00008   2.59705
   R27        1.91203   0.00026   0.00009   0.00046   0.00046   1.91249
   R28        2.53138   0.00014  -0.00001   0.00016   0.00012   2.53150
   R29        2.03543   0.00012   0.00000   0.00039   0.00031   2.03574
   R30        4.05642  -0.00102   0.00973  -0.01743  -0.00425   4.05217
   R31        2.92025  -0.00116   0.00012  -0.00380  -0.00294   2.91731
   R32        2.07211   0.00020  -0.00016   0.00093   0.00059   2.07270
   R33        2.07135   0.00039   0.00010   0.00100   0.00081   2.07216
   R34        2.06963   0.00017   0.00026   0.00011   0.00044   2.07008
   R35        2.85386  -0.00277  -0.00209  -0.00525  -0.00639   2.84747
   R36        2.07917   0.00005  -0.00002   0.00023   0.00016   2.07933
   R37        2.07742   0.00069   0.00014   0.00157   0.00139   2.07881
   R38        2.62951  -0.00249  -0.00218  -0.00111  -0.00317   2.62634
   R39        2.65730  -0.00057   0.00003  -0.00115  -0.00088   2.65642
   R40        2.65307  -0.00050  -0.00234   0.00182  -0.00099   2.65208
   R41        2.03464   0.00043  -0.00022   0.00156   0.00103   2.03567
   R42        2.60340  -0.00135   0.00058  -0.00327  -0.00202   2.60138
   R43        1.91331   0.00000  -0.00009   0.00026   0.00012   1.91343
   R44        2.52753   0.00084   0.00015   0.00123   0.00114   2.52868
   R45        2.03643  -0.00030  -0.00001  -0.00026  -0.00021   2.03621
   R46        4.03992   0.00097   0.00264  -0.00177   0.00113   4.04105
   R47        1.86132  -0.00001  -0.00056   0.00085   0.00007   1.86138
   R48        2.05147   0.00177  -0.00082   0.00402   0.00234   2.05381
   R49        3.81820  -0.00210  -0.00414   0.00022  -0.00414   3.81405
   R50        2.39756  -0.00081  -0.00027  -0.00047  -0.00065   2.39691
   R51        2.58166   0.00007  -0.00025  -0.00014  -0.00038   2.58129
   R52        2.86572   0.00064   0.00026   0.00104   0.00110   2.86681
   R53        4.24047   0.00062  -0.01429   0.02396   0.00487   4.24534
   R54        2.77590  -0.00034  -0.00058   0.00041  -0.00026   2.77564
   R55        1.91401   0.00018   0.00008   0.00015   0.00020   1.91422
   R56        2.90071   0.00048   0.00026   0.00095   0.00104   2.90174
   R57        2.07456   0.00075   0.00023   0.00105   0.00107   2.07562
   R58        2.06865  -0.00002  -0.00003   0.00008   0.00004   2.06868
   R59        2.41708  -0.00202  -0.00053  -0.00033  -0.00076   2.41632
   R60        2.54501   0.00011  -0.00010   0.00048   0.00029   2.54530
   R61        4.20064  -0.00139  -0.02336   0.03530   0.00488   4.20552
   R62        1.91785   0.00008   0.00004   0.00017   0.00017   1.91802
   R63        2.78987  -0.00013  -0.00062   0.00145   0.00054   2.79041
   R64        2.06906  -0.00049  -0.00030  -0.00010  -0.00038   2.06868
   R65        2.06334  -0.00009  -0.00018   0.00041   0.00015   2.06349
   R66        2.07189   0.00024   0.00057  -0.00076  -0.00004   2.07186
   R67        2.07169   0.00014   0.00008   0.00030   0.00033   2.07202
   R68        2.06804   0.00007   0.00008   0.00014   0.00019   2.06823
   R69        2.06864   0.00002  -0.00001   0.00010   0.00007   2.06871
   R70        4.12797  -0.00125   0.02200  -0.04554  -0.01443   4.11354
   R71        2.06980   0.00363  -0.00013   0.00867   0.00680   2.07660
   R72        2.06978   0.00036  -0.00115   0.00208   0.00051   2.07030
   R73        2.92528   0.00081   0.01093  -0.01082   0.00227   2.92755
   R74        2.94101   0.00113   0.00709  -0.00599   0.00230   2.94330
   R75        2.07279   0.00067  -0.00192   0.00374   0.00107   2.07386
   R76        2.07722  -0.00003  -0.00489   0.00751   0.00111   2.07833
   R77        2.87253   0.00366  -0.00667   0.02753   0.01536   2.88788
   R78        2.36532   0.02030   0.00897   0.03384   0.03604   2.40136
   R79        2.56582   0.00800  -0.00750   0.03727   0.02232   2.58815
   R80        1.90254   0.00265   0.00438  -0.00188   0.00288   1.90541
   R81        1.90331   0.00617   0.00307   0.00769   0.00922   1.91253
   R82        2.06761   0.00203   0.00011   0.00502   0.00413   2.07173
   R83        2.06376   0.00236   0.00101   0.00457   0.00466   2.06842
   R84        2.07170   0.00159  -0.00034   0.00423   0.00304   2.07475
    A1        1.93186  -0.00070  -0.00373   0.00205  -0.00206   1.92980
    A2        1.94058  -0.00060  -0.00037  -0.00232  -0.00233   1.93826
    A3        1.93409   0.00025   0.00023   0.00077   0.00075   1.93484
    A4        1.88891   0.00059   0.00282  -0.00174   0.00153   1.89044
    A5        1.88496   0.00023   0.00090  -0.00043   0.00067   1.88563
    A6        1.88146   0.00029   0.00033   0.00166   0.00162   1.88309
    A7        1.97580   0.00078   0.00209  -0.00376  -0.00105   1.97475
    A8        1.90892  -0.00017   0.00292  -0.00448  -0.00052   1.90840
    A9        1.91492  -0.00078  -0.00358   0.00134  -0.00255   1.91237
   A10        1.89723  -0.00018  -0.00002   0.00212   0.00174   1.89897
   A11        1.88877   0.00023  -0.00162   0.00565   0.00294   1.89172
   A12        1.87545   0.00010   0.00006  -0.00064  -0.00048   1.87497
   A13        1.96085   0.00047  -0.00427   0.00754   0.00121   1.96206
   A14        1.93292   0.00127   0.00511  -0.00064   0.00472   1.93764
   A15        1.90314  -0.00125  -0.00372  -0.00028  -0.00379   1.89936
   A16        1.90425  -0.00092  -0.00145  -0.00035  -0.00162   1.90263
   A17        1.87818   0.00032   0.00374  -0.00574  -0.00061   1.87757
   A18        1.88207   0.00007   0.00075  -0.00100  -0.00013   1.88194
   A19        2.10768  -0.00333  -0.00527   0.00073  -0.00471   2.10297
   A20        2.03545   0.00276   0.00354   0.00039   0.00401   2.03946
   A21        2.14005   0.00057   0.00160  -0.00110   0.00067   2.14072
   A22        1.82197   0.00057  -0.00076   0.00393   0.00202   1.82398
   A23        1.83122  -0.00194  -0.00433   0.00066  -0.00417   1.82706
   A24        1.93932  -0.00018   0.00001  -0.00083  -0.00065   1.93867
   A25        1.92117   0.00055  -0.00079   0.00423   0.00256   1.92373
   A26        1.94316  -0.00037   0.00038  -0.00266  -0.00179   1.94136
   A27        1.88627  -0.00016   0.00014  -0.00080  -0.00044   1.88583
   A28        1.88953   0.00028   0.00011   0.00111   0.00104   1.89057
   A29        1.88246  -0.00012   0.00016  -0.00107  -0.00071   1.88176
   A30        1.96350   0.00114   0.00638  -0.00125   0.00533   1.96883
   A31        1.90725  -0.00071  -0.00257  -0.00069  -0.00316   1.90409
   A32        1.90990  -0.00032  -0.00041  -0.00187  -0.00185   1.90805
   A33        1.90601  -0.00006  -0.00233   0.00375   0.00068   1.90669
   A34        1.91572  -0.00031  -0.00192   0.00203  -0.00027   1.91545
   A35        1.85847   0.00021   0.00052  -0.00202  -0.00110   1.85737
   A36        2.31644  -0.00073   0.00609  -0.00746   0.00003   2.31647
   A37        2.13797   0.00129  -0.00562   0.00790   0.00082   2.13879
   A38        1.82859  -0.00056  -0.00051  -0.00039  -0.00083   1.82776
   A39        1.91754   0.00007  -0.00050   0.00088   0.00025   1.91779
   A40        2.25388   0.00010  -0.00015   0.00061   0.00032   2.25420
   A41        2.11140  -0.00018   0.00056  -0.00152  -0.00067   2.11073
   A42        1.89890   0.00032   0.00091  -0.00104   0.00007   1.89897
   A43        2.18757  -0.00004  -0.00005   0.00039   0.00026   2.18783
   A44        2.19636  -0.00029  -0.00089   0.00063  -0.00039   2.19597
   A45        1.91398   0.00059   0.00083   0.00170   0.00215   1.91613
   A46        2.18348  -0.00043  -0.00069  -0.00102  -0.00148   2.18199
   A47        2.18496  -0.00016  -0.00020  -0.00057  -0.00063   2.18432
   A48        1.86576  -0.00042  -0.00074  -0.00117  -0.00165   1.86411
   A49        2.18459  -0.00274   0.00477  -0.00787  -0.00181   2.18279
   A50        2.20459   0.00315  -0.00418   0.00957   0.00372   2.20831
   A51        1.94255  -0.00012  -0.00007  -0.00051  -0.00047   1.94208
   A52        1.94217   0.00041  -0.00046   0.00265   0.00172   1.94389
   A53        1.92449  -0.00066   0.00119  -0.00537  -0.00315   1.92134
   A54        1.88996  -0.00014   0.00000  -0.00053  -0.00037   1.88959
   A55        1.87628   0.00039  -0.00049   0.00271   0.00161   1.87789
   A56        1.88614   0.00014  -0.00019   0.00117   0.00074   1.88688
   A57        1.98298  -0.00236  -0.00862   0.00041  -0.00853   1.97445
   A58        1.90584   0.00070  -0.00009   0.00239   0.00187   1.90771
   A59        1.89669   0.00105   0.00381   0.00095   0.00465   1.90134
   A60        1.90797   0.00077   0.00181  -0.00051   0.00151   1.90948
   A61        1.91200   0.00031   0.00400  -0.00581  -0.00060   1.91141
   A62        1.85391  -0.00035  -0.00044   0.00277   0.00176   1.85567
   A63        2.31335  -0.00025  -0.00575   0.00591  -0.00115   2.31220
   A64        2.14714  -0.00112   0.00541  -0.01085  -0.00310   2.14405
   A65        1.82268   0.00137   0.00030   0.00488   0.00423   1.82691
   A66        1.91877  -0.00037   0.00054  -0.00369  -0.00245   1.91632
   A67        2.25122   0.00000  -0.00045   0.00117   0.00050   2.25172
   A68        2.11316   0.00037  -0.00009   0.00258   0.00198   2.11514
   A69        1.90245  -0.00083  -0.00048  -0.00325  -0.00313   1.89932
   A70        2.18908   0.00042   0.00020   0.00197   0.00181   2.19089
   A71        2.19154   0.00040   0.00032   0.00130   0.00140   2.19294
   A72        1.91583   0.00014  -0.00097   0.00264   0.00109   1.91693
   A73        2.18693  -0.00013   0.00006  -0.00135  -0.00098   2.18595
   A74        2.18041  -0.00001   0.00083  -0.00129  -0.00017   2.18024
   A75        1.86496  -0.00032   0.00063  -0.00043   0.00032   1.86528
   A76        2.21012  -0.00009  -0.00319   0.00388  -0.00025   2.20987
   A77        2.19540   0.00050   0.00137  -0.00072   0.00097   2.19636
   A78        1.76084   0.00097  -0.00335   0.00226  -0.00108   1.75975
   A79        2.18020   0.00293   0.00921   0.00180   0.01052   2.19073
   A80        2.14540  -0.00425   0.00607  -0.02615  -0.01466   2.13074
   A81        2.11824  -0.00155   0.00022  -0.01030  -0.00827   2.10997
   A82        2.13652  -0.00300  -0.00346  -0.00025  -0.00368   2.13284
   A83        2.10831   0.00183   0.00206   0.00012   0.00217   2.11047
   A84        2.03827   0.00115   0.00136   0.00010   0.00145   2.03972
   A85        2.35774   0.00042   0.00169  -0.00675  -0.00370   2.35404
   A86        2.16050  -0.00229  -0.00546   0.00645  -0.00032   2.16018
   A87        2.06303   0.00113   0.00257  -0.00301   0.00019   2.06322
   A88        2.05872   0.00111   0.00261  -0.00328   0.00001   2.05873
   A89        1.98478   0.00013   0.00165  -0.00902  -0.00546   1.97932
   A90        1.91547  -0.00177  -0.00509   0.00555  -0.00068   1.91478
   A91        1.89064   0.00108   0.00328  -0.00292   0.00094   1.89158
   A92        1.82118   0.00190  -0.00065   0.00652   0.00456   1.82574
   A93        1.94470  -0.00114   0.00094   0.00117   0.00185   1.94654
   A94        1.90529  -0.00027  -0.00060  -0.00061  -0.00109   1.90420
   A95        2.09457   0.00218   0.00119  -0.00376  -0.00202   2.09255
   A96        2.03917  -0.00049  -0.00208   0.00509   0.00156   2.04072
   A97        2.14919  -0.00174  -0.00049  -0.00238  -0.00282   2.14637
   A98        2.11800  -0.00651  -0.00454  -0.01462  -0.01609   2.10191
   A99        2.06323   0.00126   0.00024  -0.00161  -0.00109   2.06214
   A100       2.16499  -0.00240  -0.00346  -0.00184  -0.00496   2.16002
   A101       2.03817   0.00088  -0.00058  -0.00009  -0.00069   2.03748
   A102       1.91205   0.00010   0.00106  -0.00186  -0.00042   1.91163
   A103       1.89214   0.00025   0.00059   0.00036   0.00088   1.89302
   A104       1.89384   0.00260   0.00145   0.00641   0.00657   1.90041
   A105       1.91130   0.00001   0.00082  -0.00089   0.00011   1.91141
   A106       1.93977  -0.00155  -0.00229  -0.00167  -0.00363   1.93614
   A107       1.91405  -0.00135  -0.00157  -0.00225  -0.00337   1.91068
   A108       1.90291   0.00014   0.00010   0.00048   0.00048   1.90339
   A109       1.90665  -0.00018  -0.00029  -0.00034  -0.00056   1.90609
   A110       1.97630   0.00009  -0.00006   0.00050   0.00034   1.97664
   A111       1.87654  -0.00001   0.00025  -0.00054  -0.00018   1.87636
   A112       1.89298  -0.00006  -0.00005   0.00003  -0.00002   1.89296
   A113       1.90587   0.00002   0.00007  -0.00018  -0.00007   1.90579
   A114       1.71518   0.00031   0.00305   0.00577   0.00780   1.72299
   A115       1.60500   0.00457  -0.00339   0.02420   0.01574   1.62073
   A116       1.53354   0.00044  -0.00265   0.00598   0.00212   1.53566
   A117       1.60629   0.00029   0.00358  -0.00056   0.00311   1.60941
   A118       1.53902   0.00054  -0.00743   0.01723   0.00642   1.54544
   A119       1.48651   0.00257   0.01410  -0.01502   0.00206   1.48857
   A120       1.56818  -0.00018   0.00064  -0.00812  -0.00596   1.56222
   A121       1.65743  -0.00059  -0.00641   0.01253   0.00370   1.66113
   A122       1.48561  -0.00752  -0.01587  -0.01047  -0.02407   1.46154
   A123       1.51922   0.00010   0.01313  -0.02265  -0.00516   1.51406
   A124       1.46221   0.00106   0.00263  -0.00255   0.00048   1.46269
   A125       1.68330  -0.00172  -0.00218  -0.00387  -0.00547   1.67782
   A126       1.82544   0.00049   0.01454  -0.01985  -0.00137   1.82408
   A127       1.92348  -0.00092  -0.00465   0.00338  -0.00186   1.92161
   A128       1.91530  -0.00022  -0.00367   0.00528   0.00064   1.91594
   A129       1.87369  -0.00019   0.00212  -0.00168   0.00079   1.87448
   A130       1.91692  -0.00098  -0.00310  -0.00164  -0.00443   1.91249
   A131       2.00046   0.00170  -0.00363   0.01136   0.00553   2.00599
   A132       1.94049   0.00170  -0.00110   0.00918   0.00641   1.94690
   A133       1.91720   0.00048   0.00041  -0.00042   0.00011   1.91731
   A134       2.07635  -0.00383  -0.01345   0.00894  -0.00615   2.07020
   A135       1.83186  -0.00100   0.01487  -0.02716  -0.00684   1.82502
   A136       1.84404   0.00098  -0.00063   0.00248   0.00154   1.84558
   A137       1.83605   0.00192   0.00303   0.00178   0.00451   1.84056
   A138       2.64273   0.00299  -0.01240   0.02620   0.00854   2.65126
   A139       2.07738   0.00272  -0.00502   0.01571   0.00756   2.08494
   A140       2.06917   0.00240   0.01991  -0.01906   0.00467   2.07384
   A141       2.13656  -0.00512  -0.01501   0.00336  -0.01232   2.12424
   A142       2.13291  -0.00221   0.00774  -0.02005  -0.00828   2.12463
   A143       2.05621   0.00374   0.01169   0.00065   0.01223   2.06845
   A144       2.09162  -0.00152  -0.01903   0.01922  -0.00364   2.08798
   A145       1.94823  -0.00079  -0.00216  -0.00114  -0.00306   1.94517
   A146       1.93405   0.00116  -0.00042   0.00759   0.00566   1.93972
   A147       1.96931  -0.00047  -0.00556   0.00504  -0.00152   1.96780
   A148       1.87152  -0.00020   0.00184  -0.00403  -0.00138   1.87015
   A149       1.86865   0.00074   0.00409  -0.00149   0.00292   1.87157
   A150       1.86704  -0.00043   0.00280  -0.00691  -0.00271   1.86433
   A151       2.88258   0.00156   0.00638   0.01066   0.01451   2.89709
   A152       3.20169   0.00288   0.01715  -0.00926   0.00986   3.21156
   A153       3.32018   0.00488  -0.00034   0.02997   0.02354   3.34372
   A154       3.13984   0.00073   0.00093   0.00541   0.00523   3.14507
   A155       3.15039  -0.00121  -0.01659  -0.03675  -0.04644   3.10395
   A156       3.29021  -0.00148   0.00138  -0.00474  -0.00276   3.28745
   A157       3.18950  -0.00014  -0.01443   0.02996   0.00977   3.19926
   A158       3.17663  -0.00047   0.00676  -0.00998  -0.00121   3.17542
    D1        1.07087   0.00001  -0.00209   0.00414   0.00118   1.07205
    D2       -3.09399   0.00018   0.00144   0.00112   0.00232  -3.09167
    D3       -1.04092  -0.00026   0.00113  -0.00152  -0.00005  -1.04097
    D4       -1.02924   0.00014  -0.00291   0.00651   0.00217  -1.02707
    D5        1.08908   0.00031   0.00062   0.00348   0.00332   1.09240
    D6       -3.14104  -0.00013   0.00031   0.00085   0.00094  -3.14010
    D7       -3.12145   0.00000  -0.00324   0.00545   0.00117  -3.12029
    D8       -1.00313   0.00018   0.00029   0.00242   0.00231  -1.00082
    D9        1.04993  -0.00026  -0.00002  -0.00021  -0.00006   1.04987
   D10       -1.08763   0.00005   0.01011  -0.00772   0.00411  -1.08352
   D11        1.04670   0.00011   0.00888  -0.00330   0.00631   1.05301
   D12        3.11499   0.00018   0.01052  -0.00508   0.00662   3.12162
   D13        3.07067  -0.00013   0.00498  -0.00103   0.00423   3.07489
   D14       -1.07819  -0.00006   0.00375   0.00339   0.00643  -1.07176
   D15        0.99010   0.00001   0.00539   0.00161   0.00674   0.99685
   D16        1.03888  -0.00027   0.00579  -0.00447   0.00226   1.04114
   D17       -3.10997  -0.00020   0.00456  -0.00005   0.00446  -3.10551
   D18       -1.04168  -0.00013   0.00620  -0.00183   0.00478  -1.03690
   D19       -0.87087   0.00132   0.01112   0.03189   0.03663  -0.83423
   D20        2.26721   0.00157   0.00177   0.03791   0.03194   2.29915
   D21       -3.02135   0.00004   0.00854   0.02780   0.03093  -2.99043
   D22        0.11673   0.00029  -0.00080   0.03382   0.02623   0.14296
   D23        1.22424   0.00027   0.00638   0.03232   0.03227   1.25651
   D24       -1.92087   0.00052  -0.00297   0.03834   0.02758  -1.89329
   D25        2.99566   0.00071  -0.01495   0.02339   0.00325   2.99891
   D26       -0.14221   0.00044  -0.00505   0.01699   0.00822  -0.13399
   D27       -2.97778  -0.00177   0.00536  -0.05712  -0.04010  -3.01788
   D28        0.16023  -0.00153  -0.00430  -0.05097  -0.04491   0.11532
   D29        0.03744   0.00074   0.00624   0.03635   0.03538   0.07282
   D30       -0.09915   0.00117   0.00128   0.04899   0.04046  -0.05869
   D31        2.36782   0.00305   0.01702   0.01577   0.02977   2.39759
   D32       -1.04549   0.00001   0.00036  -0.00027   0.00017  -1.04533
   D33        1.07462   0.00020  -0.00019   0.00318   0.00234   1.07696
   D34        3.10334  -0.00014  -0.00125  -0.00068  -0.00179   3.10156
   D35       -3.13440  -0.00004   0.00069  -0.00150  -0.00054  -3.13494
   D36       -1.01429   0.00015   0.00013   0.00194   0.00164  -1.01265
   D37        1.01444  -0.00019  -0.00092  -0.00192  -0.00249   1.01195
   D38        1.06218  -0.00001   0.00076  -0.00123  -0.00018   1.06200
   D39       -3.10089   0.00018   0.00021   0.00221   0.00199  -3.09890
   D40       -1.07217  -0.00016  -0.00085  -0.00165  -0.00213  -1.07430
   D41       -0.07889  -0.00014  -0.00079   0.00111   0.00004  -0.07885
   D42        3.03875  -0.00012  -0.00285   0.00491   0.00101   3.03976
   D43       -2.19971   0.00005  -0.00010   0.00019   0.00005  -2.19966
   D44        0.91793   0.00007  -0.00216   0.00400   0.00101   0.91894
   D45        2.05217   0.00001   0.00168  -0.00068   0.00113   2.05330
   D46       -1.11337   0.00003  -0.00038   0.00312   0.00210  -1.11128
   D47        3.11961  -0.00022  -0.00320   0.00227  -0.00143   3.11818
   D48        0.00735   0.00001  -0.00002   0.00321   0.00255   0.00990
   D49       -0.00109  -0.00026  -0.00132  -0.00115  -0.00229  -0.00338
   D50       -3.11335  -0.00003   0.00187  -0.00021   0.00169  -3.11166
   D51       -3.11973   0.00023   0.00188  -0.00013   0.00186  -3.11787
   D52       -0.00546   0.00000   0.00079  -0.00118  -0.00012  -0.00558
   D53        0.00366   0.00023   0.00045   0.00264   0.00260   0.00626
   D54        3.11793   0.00001  -0.00064   0.00159   0.00062   3.11856
   D55       -0.00191   0.00019   0.00173  -0.00078   0.00115  -0.00076
   D56       -2.90296  -0.00031   0.00312  -0.00460  -0.00053  -2.90349
   D57        3.11314  -0.00001  -0.00117  -0.00159  -0.00243   3.11071
   D58        0.21209  -0.00052   0.00022  -0.00541  -0.00411   0.20799
   D59       -0.00506  -0.00013   0.00062  -0.00327  -0.00202  -0.00707
   D60        3.09613  -0.00028  -0.00096  -0.00017  -0.00115   3.09498
   D61       -3.11916   0.00009   0.00170  -0.00221  -0.00004  -3.11920
   D62       -0.01797  -0.00005   0.00012   0.00089   0.00082  -0.01715
   D63        0.00425  -0.00003  -0.00142   0.00247   0.00055   0.00480
   D64        2.90174  -0.00058  -0.00122   0.00322   0.00125   2.90299
   D65       -3.09689   0.00012   0.00018  -0.00061  -0.00030  -3.09719
   D66       -0.19940  -0.00043   0.00038   0.00013   0.00041  -0.19899
   D67       -2.04243   0.00017  -0.00907   0.02393   0.01014  -2.03229
   D68        1.05126   0.00031   0.00536  -0.00603   0.00037   1.05163
   D69        2.70751  -0.00043  -0.00100   0.00586   0.00365   2.71116
   D70       -0.46912   0.00005  -0.00776   0.01584   0.00486  -0.46425
   D71        1.38596   0.00029  -0.00824   0.02151   0.00908   1.39503
   D72       -1.80354   0.00043   0.00619  -0.00845  -0.00069  -1.80423
   D73       -0.14728  -0.00031  -0.00016   0.00345   0.00259  -0.14470
   D74        2.95927   0.00016  -0.00693   0.01343   0.00380   2.96307
   D75       -1.05869   0.00009  -0.00153   0.00155  -0.00039  -1.05908
   D76        3.08973   0.00020   0.00203   0.00017   0.00214   3.09187
   D77        1.07456  -0.00034   0.00051  -0.00494  -0.00354   1.07102
   D78        1.05107   0.00010  -0.00189   0.00235   0.00000   1.05107
   D79       -1.08370   0.00022   0.00167   0.00097   0.00253  -1.08117
   D80       -3.09886  -0.00032   0.00014  -0.00413  -0.00315  -3.10201
   D81       -3.13935   0.00011  -0.00164   0.00199  -0.00004  -3.13939
   D82        1.00906   0.00022   0.00192   0.00061   0.00249   1.01156
   D83       -1.00610  -0.00032   0.00039  -0.00449  -0.00319  -1.00929
   D84        0.30138   0.00003  -0.00071   0.00099   0.00015   0.30153
   D85       -2.84594  -0.00032   0.00856  -0.01565  -0.00387  -2.84981
   D86        2.43498  -0.00013  -0.00537   0.00398  -0.00220   2.43278
   D87       -0.71234  -0.00049   0.00389  -0.01267  -0.00622  -0.71856
   D88       -1.82337   0.00006  -0.00256   0.00375   0.00044  -1.82293
   D89        1.31250  -0.00029   0.00670  -0.01290  -0.00358   1.30892
   D90        3.12640  -0.00014   0.01021  -0.00167   0.00904   3.13544
   D91       -0.00612  -0.00019   0.00439  -0.00916  -0.00286  -0.00898
   D92       -0.01024   0.00017   0.00225   0.01278   0.01255   0.00231
   D93        3.14044   0.00012  -0.00357   0.00530   0.00064   3.14108
   D94       -3.13300   0.00023  -0.00781   0.00267  -0.00565  -3.13865
   D95       -0.00693   0.00023  -0.00208   0.00426   0.00137  -0.00556
   D96        0.00424  -0.00004  -0.00068  -0.00997  -0.00873  -0.00449
   D97        3.13031  -0.00004   0.00505  -0.00838  -0.00170   3.12861
   D98        0.01265  -0.00024  -0.00304  -0.01104  -0.01191   0.00074
   D99        2.99057   0.00039  -0.00994   0.00627  -0.00503   2.98554
   D100      -3.13719  -0.00020   0.00224  -0.00426  -0.00110  -3.13829
   D101      -0.15926   0.00043  -0.00466   0.01306   0.00578  -0.15348
   D102       0.00353  -0.00010  -0.00121   0.00358   0.00168   0.00520
   D103      -3.13191   0.00009   0.00458   0.00351   0.00742  -3.12448
   D104      -3.12252  -0.00010  -0.00694   0.00198  -0.00537  -3.12788
   D105       0.02524   0.00009  -0.00115   0.00191   0.00038   0.02562
   D106      -0.00975   0.00021   0.00257   0.00442   0.00612  -0.00363
   D107      -2.98945  -0.00035   0.01001  -0.01326  -0.00054  -2.98999
   D108       3.12571   0.00002  -0.00321   0.00449   0.00039   3.12610
   D109       0.14602  -0.00054   0.00423  -0.01318  -0.00627   0.13974
   D110       0.27551  -0.00058  -0.01072   0.01741   0.00314   0.27866
   D111       1.80402  -0.00006  -0.01469   0.02576   0.00598   1.81001
   D112      -3.01470   0.00090  -0.01210   0.02215   0.00591  -3.00879
   D113      -1.33077  -0.00084  -0.01445   0.01914   0.00089  -1.32989
   D114      -3.05952   0.00008  -0.01909   0.03802   0.01119  -3.04833
   D115      -1.53101   0.00060  -0.02305   0.04638   0.01403  -1.51698
   D116      -0.06654   0.00156  -0.02047   0.04276   0.01396  -0.05259
   D117       1.61738  -0.00018  -0.02282   0.03975   0.00893   1.62631
   D118       0.02938  -0.00026   0.00590  -0.02362  -0.01254   0.01685
   D119      -2.48429   0.00209  -0.01282   0.01718   0.00153  -2.48275
   D120       0.04835   0.00022   0.00395  -0.01869  -0.01124   0.03710
   D121      -1.48801  -0.00060   0.00704  -0.02715  -0.01489  -1.50290
   D122      -2.94195  -0.00099   0.00507  -0.02236  -0.01255  -2.95450
   D123       1.65294   0.00028   0.00801  -0.02121  -0.00916   1.64378
   D124      -2.33554   0.00051  -0.01628   0.01805  -0.00172  -2.33726
   D125       2.41129  -0.00031  -0.01319   0.00958  -0.00537   2.40591
   D126       0.95735  -0.00070  -0.01516   0.01437  -0.00303   0.95432
   D127      -0.73094   0.00057  -0.01222   0.01553   0.00036  -0.73059
   D128       0.80214   0.00288   0.00749  -0.02064  -0.00898   0.79316
   D129      -2.35464   0.00151   0.00523  -0.02309  -0.01322  -2.36786
   D130       0.08779  -0.00043   0.00551  -0.01150  -0.00369   0.08410
   D131      -3.10140  -0.00162  -0.00056  -0.00748  -0.00656  -3.10797
   D132      -3.03919   0.00088   0.00767  -0.00914   0.00038  -3.03881
   D133       0.05481  -0.00031   0.00160  -0.00511  -0.00249   0.05232
   D134      -1.16270   0.00071   0.00054   0.00257   0.00260  -1.16010
   D135       0.88343   0.00068   0.00073   0.00200   0.00234   0.88577
   D136       3.01153   0.00064   0.00057   0.00186   0.00207   3.01359
   D137       1.96452  -0.00062  -0.00165   0.00024  -0.00146   1.96306
   D138      -2.27253  -0.00065  -0.00146  -0.00033  -0.00173  -2.27425
   D139      -0.14443  -0.00069  -0.00162  -0.00047  -0.00200  -0.14643
   D140       3.08954   0.00152   0.00744   0.02764   0.02960   3.11915
   D141       1.37299   0.00125   0.00390   0.02282   0.02213   1.39512
   D142      -1.59173   0.00617   0.00409   0.05203   0.04547  -1.54626
   D143      -0.11646  -0.00126  -0.01096   0.03972   0.02075  -0.09571
   D144       0.61648   0.00082   0.01144  -0.00837   0.00506   0.62154
   D145      -1.38797  -0.00246  -0.00022  -0.01245  -0.01024  -1.39821
   D146       0.64432  -0.00118  -0.00342  -0.00615  -0.00835   0.63597
   D147       2.72303  -0.00189  -0.00517  -0.00540  -0.00951   2.71351
   D148       1.80111  -0.00127   0.00583  -0.01647  -0.00737   1.79373
   D149      -2.44979   0.00001   0.00264  -0.01017  -0.00549  -2.45528
   D150      -0.37108  -0.00070   0.00089  -0.00942  -0.00665  -0.37773
   D151       0.75750  -0.00030  -0.00920   0.02182   0.00825   0.76575
   D152      -2.40794  -0.00225  -0.03465  -0.02609  -0.05555  -2.46348
   D153      -1.32919   0.00056  -0.00346   0.01571   0.00910  -1.32009
   D154       1.78856  -0.00139  -0.02891  -0.03220  -0.05470   1.73386
   D155       2.90029   0.00035  -0.00284   0.01209   0.00683   2.90712
   D156      -0.26515  -0.00160  -0.02829  -0.03582  -0.05696  -0.32211
   D157       0.90189   0.00195   0.01094  -0.01088   0.00229   0.90418
   D158      -2.21430   0.00401   0.03814   0.04007   0.07005  -2.14425
   D159      -0.04700   0.00182   0.02332   0.01729   0.03718  -0.00982
   D160      -2.98600   0.00322   0.04316   0.03843   0.07392  -2.91208
   D161       3.06993  -0.00014  -0.00290  -0.03228  -0.02874   3.04120
   D162       0.13094   0.00126   0.01694  -0.01113   0.00800   0.13894
   D163      -2.72096  -0.00019   0.01013  -0.04086  -0.02263  -2.74359
   D164       0.49458   0.00018  -0.00394  -0.00750  -0.00985   0.48473
   D165      -1.17303  -0.00001   0.00103  -0.02165  -0.01641  -1.18944
   D166       2.00362  -0.00045   0.00778  -0.03128  -0.01731   1.98631
   D167      -2.47747  -0.00091  -0.00916  -0.01605  -0.02200  -2.49947
   D168      -0.39258  -0.00068  -0.00719  -0.01800  -0.02159  -0.41418
   D169       1.68515  -0.00069  -0.00791  -0.01686  -0.02139   1.66375
   D170       0.86406   0.00042   0.01031   0.00498   0.01429   0.87835
   D171       2.94894   0.00065   0.01227   0.00303   0.01470   2.96364
   D172      -1.25651   0.00065   0.01156   0.00417   0.01490  -1.24161
   D173      -2.48060  -0.00041   0.00510  -0.03431  -0.02259  -2.50318
   D174      -0.76542  -0.00010   0.00819  -0.02883  -0.01499  -0.78041
   D175       2.19936  -0.00498   0.00808  -0.05782  -0.03801   2.16135
   D176       0.72026   0.00249   0.02246  -0.04483  -0.01350   0.70676
   D177       1.52263  -0.00115   0.03108  -0.08408  -0.03619   1.48644
   D178      -2.74064  -0.00109   0.04896  -0.11216  -0.04073  -2.78137
   D179      -0.62491  -0.00093   0.04348  -0.10330  -0.03912  -0.66403
   D180      -0.45559  -0.00117   0.01516  -0.06151  -0.03407  -0.48967
   D181       1.56432  -0.00110   0.03304  -0.08959  -0.03862   1.52570
   D182      -2.60313  -0.00095   0.02756  -0.08073  -0.03701  -2.64014
   D183      -2.58991  -0.00089   0.01995  -0.06566  -0.03263  -2.62254
   D184      -0.57000  -0.00083   0.03783  -0.09374  -0.03717  -0.60717
   D185       1.54574  -0.00068   0.03235  -0.08488  -0.03556   1.51018
   D186       2.40439   0.00039  -0.01883   0.04885   0.02023   2.42462
   D187      -1.79409   0.00040  -0.01821   0.04810   0.02025  -1.77384
   D188       0.29906   0.00034  -0.01868   0.04803   0.01973   0.31879
   D189      -1.88126   0.00031  -0.00518   0.02706   0.01648  -1.86477
   D190       0.20345   0.00032  -0.00456   0.02631   0.01651   0.21995
   D191       2.29660   0.00026  -0.00503   0.02624   0.01598   2.31258
   D192       0.22943   0.00051  -0.00722   0.03155   0.01802   0.24744
   D193       2.31413   0.00052  -0.00659   0.03079   0.01804   2.33217
   D194      -1.87591   0.00046  -0.00706   0.03072   0.01752  -1.85839
   D195       2.95091  -0.00014   0.01715  -0.03441  -0.01044   2.94047
   D196      -0.20420  -0.00022   0.01061  -0.03338  -0.01609  -0.22029
   D197       0.75641  -0.00048   0.02867  -0.05576  -0.01595   0.74046
   D198      -2.39869  -0.00055   0.02213  -0.05473  -0.02160  -2.42030
   D199      -1.17612  -0.00053   0.01107  -0.02726  -0.01077  -1.18689
   D200       1.95196  -0.00060   0.00453  -0.02623  -0.01642   1.93554
   D201      -2.27816   0.00036  -0.00601   0.00607  -0.00128  -2.27945
   D202       0.87749   0.00037   0.00013   0.00517   0.00439   0.88188
   D203      -0.02867  -0.00005   0.00693  -0.00695   0.00136  -0.02732
   D204      -3.09499  -0.00005   0.00052  -0.00497  -0.00348  -3.09847
   D205       3.09892  -0.00006   0.00036  -0.00579  -0.00426   3.09466
   D206       0.03260  -0.00006  -0.00605  -0.00382  -0.00909   0.02351
         Item               Value     Threshold  Converged?
 Maximum Force            0.020295     0.000450     NO 
 RMS     Force            0.001676     0.000300     NO 
 Maximum Displacement     0.526079     0.001800     NO 
 RMS     Displacement     0.081439     0.001200     NO 
 Predicted change in Energy=-2.892234D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.349868   -1.327811    0.129966
      2          6           0        6.024625   -0.132188   -0.577240
      3          6           0        5.364002    1.226180   -0.239536
      4          6           0        3.904172    1.292995   -0.690791
      5          8           0        3.571774    0.926558   -1.871802
      6          8           0        3.020296    1.734551    0.198690
      7          6           0        2.104596   -4.155319   -3.216227
      8          6           0        0.825357   -3.744978   -3.974429
      9          6           0        0.048900   -2.666349   -3.267698
     10          6           0        0.215198   -2.035827   -2.045462
     11          7           0       -1.084446   -2.055042   -3.834067
     12          6           0       -1.550478   -1.096203   -2.966801
     13          7           0       -0.782253   -1.065090   -1.869795
     14          6           0       -4.715100   -3.917845    1.456407
     15          6           0       -5.073121   -2.538814    2.050824
     16          6           0       -4.097069   -1.457140    1.666371
     17          6           0       -3.138428   -1.371046    0.663802
     18          7           0       -4.015075   -0.228230    2.343941
     19          6           0       -3.036232    0.539512    1.754499
     20          7           0       -2.490347   -0.128054    0.731305
     21          1           0        4.300069   -1.418257   -0.181571
     22          1           0        5.376879   -1.206953    1.223087
     23          1           0        5.860408   -2.267775   -0.118259
     24          1           0        7.085560   -0.091207   -0.291062
     25          1           0        5.982778   -0.276689   -1.663953
     26          1           0        5.415072    1.431615    0.835965
     27          1           0        5.909892    2.025800   -0.761381
     28          1           0        2.781255   -3.301642   -3.093794
     29          1           0        2.638984   -4.935445   -3.769560
     30          1           0        1.866779   -4.552349   -2.221454
     31          1           0        1.100094   -3.394145   -4.980520
     32          1           0        0.186806   -4.630116   -4.117164
     33          1           0        0.980254   -2.184030   -1.302567
     34          1           0       -1.472817   -2.270116   -4.743542
     35          1           0       -2.384278   -0.441690   -3.158871
     36          1           0       -4.709421   -3.889240    0.359969
     37          1           0       -3.728949   -4.255848    1.796499
     38          1           0       -5.455669   -4.663972    1.764357
     39          1           0       -5.119612   -2.616364    3.147438
     40          1           0       -6.083145   -2.257752    1.717674
     41          1           0       -2.872033   -2.099177   -0.084052
     42          1           0       -4.588151    0.048918    3.131352
     43          1           0       -2.742894    1.525844    2.074102
     44          8           0        0.961817    1.262737   -1.067824
     45          1           0        1.459104    0.947626   -1.857531
     46          1           0        1.780167    1.536662   -0.407173
     47          6           0       -2.654832    2.818708   -1.619623
     48          8           0       -2.096689    1.683016   -1.706157
     49          7           0       -1.987574    3.926031   -1.178661
     50          6           0       -0.553394    3.942869   -0.862076
     51          6           0       -0.227595    3.365144    0.522828
     52          8           0       -0.792669    2.286271    0.912308
     53          7           0        0.735920    3.985055    1.231012
     54          1           0       -0.011052    3.297357   -1.566067
     55          1           0       -0.189320    4.970151   -0.964599
     56          1           0       -2.500317    4.796551   -1.105350
     57          1           0        1.196687    4.786979    0.812944
     58          6           0        1.365087    3.411701    2.437590
     59          1           0        1.565369    4.209400    3.160033
     60          1           0        0.675710    2.687169    2.875965
     61          1           0        2.292591    2.904327    2.147145
     62          6           0       -4.102665    3.009120   -2.030685
     63          1           0       -4.190413    2.857482   -3.113062
     64          1           0       -4.719095    2.249011   -1.540691
     65          1           0       -4.494145    4.001957   -1.786927
     66         30           0       -0.758211    0.468813   -0.371575
     67          6           0        2.658457   -1.345629    4.003483
     68          1           0        1.920818   -0.857746    4.655725
     69          1           0        3.593974   -0.809755    4.198132
     70          6           0        2.291448   -1.111951    2.516641
     71          1           0        2.685497   -0.155695    2.149667
     72          1           0        2.778633   -1.871445    1.887840
     73          8           0        0.478818   -0.731568    0.957811
     74          6           0        0.817315   -1.134756    2.114382
     75          7           0       -0.103641   -1.613221    3.008074
     76          1           0        0.169132   -1.970237    3.910740
     77          1           0       -1.073539   -1.661627    2.723059
     78          6           0        2.817815   -2.839749    4.413492
     79          1           0        2.890236   -3.491117    3.534642
     80          1           0        3.726695   -2.992214    5.004042
     81          1           0        1.979326   -3.205029    5.020872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0944315      0.0733017      0.0691708
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4768.6092226722 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32898 LenP2D=  118140.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999678   -0.023232   -0.005932    0.008254 Ang=  -2.91 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97005935     A.U. after   12 cycles
            NFock= 12  Conv=0.48D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32898 LenP2D=  118140.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000359025    0.000176106    0.000009106
      3        6          -0.000292478   -0.000390432    0.000674637
      4        6          -0.000946359   -0.000291120    0.001581379
      5        8          -0.000959988   -0.000559924   -0.001892873
      6        8           0.002038975    0.000641501   -0.001539090
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000002423   -0.000066180   -0.000102005
      9        6           0.000670927   -0.000281242    0.001162336
     10        6          -0.000805372   -0.000059263   -0.001492411
     11        7          -0.000376020    0.000267984   -0.000698823
     12        6          -0.000296388   -0.000557728    0.000293917
     13        7           0.001705423    0.001865410    0.000520618
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000179064    0.000356097    0.000219381
     16        6          -0.000781211   -0.001015932    0.000787520
     17        6           0.000560194    0.000218668   -0.001566964
     18        7          -0.000230990   -0.000004880    0.000327822
     19        6           0.001198502    0.000879332    0.000960205
     20        7          -0.000938908   -0.000569213   -0.001760102
     21        1          -0.000545798    0.000077177    0.000106863
     22        1          -0.000178766    0.000048165    0.000149065
     23        1           0.000064363   -0.000077347   -0.000086003
     24        1          -0.000085858    0.000169356    0.000238895
     25        1           0.000246665   -0.000266762   -0.000146725
     26        1           0.000392865    0.000130002   -0.000062941
     27        1          -0.000239524    0.000208985   -0.000260087
     28        1          -0.000054255    0.000060267    0.000052489
     29        1          -0.000023667   -0.000021541    0.000010639
     30        1           0.000055541   -0.000068154   -0.000010576
     31        1          -0.000143136    0.000044074   -0.000012869
     32        1           0.000076750   -0.000014630   -0.000059619
     33        1          -0.000022252    0.000037188    0.000013886
     34        1           0.000146886    0.000085700    0.000027533
     35        1           0.000126143   -0.000047521    0.000111659
     36        1          -0.000052196    0.000053036   -0.000053150
     37        1          -0.000088261   -0.000060178    0.000033382
     38        1          -0.000030471   -0.000115169   -0.000015012
     39        1           0.000059882   -0.000110208    0.000050799
     40        1           0.000259734    0.000160450   -0.000171903
     41        1          -0.000066699   -0.000117423   -0.000217876
     42        1          -0.000138003   -0.000125015    0.000038847
     43        1          -0.000302402   -0.000208696   -0.000049133
     44        8           0.001295455    0.004142031    0.002436681
     45        1           0.000288105   -0.000454828   -0.000152183
     46        1          -0.000984013   -0.001237098   -0.002432595
     47        6          -0.000878863    0.000712227   -0.000075246
     48        8           0.000647630   -0.000351150    0.000049518
     49        7           0.000224702   -0.000082422   -0.000034803
     50        6           0.000692499    0.001025308   -0.000513559
     51        6          -0.002109421   -0.002940399    0.001367892
     52        8           0.001300730    0.002685366   -0.001890906
     53        7          -0.000133583    0.000807375    0.000148771
     54        1           0.000370829   -0.000282606   -0.000276290
     55        1          -0.000326484    0.000009125    0.000301892
     56        1           0.000113989    0.000051013   -0.000158477
     57        1           0.000102593    0.000329831   -0.000224482
     58        6           0.000420953   -0.000178782    0.000582750
     59        1          -0.000242961   -0.000082254    0.000063780
     60        1          -0.000120010    0.000006714   -0.000069073
     61        1          -0.000176163   -0.000329400    0.000139661
     62        6           0.000041038    0.000145892    0.000291949
     63        1           0.000012000   -0.000056105    0.000001918
     64        1          -0.000015971   -0.000023652   -0.000042518
     65        1           0.000013675    0.000003508   -0.000006004
     66       30          -0.002205676   -0.004586844    0.002963764
     67        6           0.001822487   -0.000620998    0.000290420
     68        1           0.000145123    0.001833463   -0.000459816
     69        1          -0.001538286   -0.001543631    0.001139811
     70        6           0.000983006    0.000091410    0.002018664
     71        1           0.001488387    0.000917842    0.000395305
     72        1          -0.001180504    0.000614669   -0.000320920
     73        8           0.003965524   -0.002145512   -0.006080348
     74        6          -0.003622723   -0.000487525   -0.001936464
     75        7          -0.002358105    0.002364790    0.007345202
     76        1          -0.000780382   -0.000477303   -0.001543503
     77        1           0.001546575   -0.000438118   -0.000556889
     78        6           0.001111329    0.000266061    0.000028087
     79        1          -0.000854170   -0.000188141    0.000675566
     80        1          -0.000128124    0.000062538   -0.001015965
     81        1           0.000709937   -0.000233204   -0.000079769
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007345202 RMS     0.001144087

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005509375 RMS     0.000743662
 Search for a local minimum.
 Step number   7 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    5    6    7
 DE= -3.23D-03 DEPred=-2.89D-03 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 2.73D-01 DXNew= 1.4270D+00 8.1892D-01
 Trust test= 1.12D+00 RLast= 2.73D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00214   0.00230   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00237   0.00240   0.00246   0.00254   0.00414
     Eigenvalues ---    0.00524   0.00547   0.00608   0.00678   0.00694
     Eigenvalues ---    0.00706   0.00756   0.00767   0.00790   0.01055
     Eigenvalues ---    0.01073   0.01183   0.01269   0.01294   0.01311
     Eigenvalues ---    0.01348   0.01364   0.01379   0.01485   0.01562
     Eigenvalues ---    0.01649   0.01814   0.01828   0.01917   0.01935
     Eigenvalues ---    0.01945   0.02081   0.02110   0.02122   0.02214
     Eigenvalues ---    0.02262   0.02274   0.02340   0.02611   0.02826
     Eigenvalues ---    0.03021   0.03143   0.03208   0.03269   0.03437
     Eigenvalues ---    0.03859   0.03990   0.04115   0.04476   0.04636
     Eigenvalues ---    0.04779   0.04941   0.05206   0.05248   0.05259
     Eigenvalues ---    0.05364   0.05377   0.05397   0.05409   0.05415
     Eigenvalues ---    0.05443   0.05484   0.05524   0.05531   0.05696
     Eigenvalues ---    0.06429   0.06807   0.06908   0.07023   0.07455
     Eigenvalues ---    0.07482   0.07499   0.07562   0.07673   0.07974
     Eigenvalues ---    0.08319   0.08658   0.08739   0.09008   0.09287
     Eigenvalues ---    0.09406   0.09458   0.09634   0.09742   0.09982
     Eigenvalues ---    0.10403   0.10713   0.11234   0.12124   0.12339
     Eigenvalues ---    0.12511   0.12848   0.12892   0.13145   0.13296
     Eigenvalues ---    0.13435   0.13508   0.13903   0.14249   0.14753
     Eigenvalues ---    0.15119   0.15734   0.15848   0.15973   0.15979
     Eigenvalues ---    0.15982   0.15988   0.15990   0.15994   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16012   0.16065   0.16132   0.16574   0.18884
     Eigenvalues ---    0.19958   0.20547   0.21048   0.21705   0.21843
     Eigenvalues ---    0.21898   0.21989   0.22190   0.22363   0.22506
     Eigenvalues ---    0.22737   0.22800   0.22965   0.23449   0.23611
     Eigenvalues ---    0.23787   0.24569   0.24841   0.24916   0.24975
     Eigenvalues ---    0.24994   0.25922   0.27636   0.27735   0.28060
     Eigenvalues ---    0.28077   0.28206   0.28258   0.28501   0.28824
     Eigenvalues ---    0.29520   0.30683   0.30845   0.31585   0.32314
     Eigenvalues ---    0.33581   0.33630   0.33665   0.33672   0.33751
     Eigenvalues ---    0.33759   0.33760   0.33854   0.33903   0.33988
     Eigenvalues ---    0.33992   0.34029   0.34043   0.34056   0.34069
     Eigenvalues ---    0.34093   0.34099   0.34112   0.34166   0.34170
     Eigenvalues ---    0.34284   0.34286   0.34293   0.34300   0.34375
     Eigenvalues ---    0.34612   0.34626   0.34985   0.36237   0.36303
     Eigenvalues ---    0.36316   0.36349   0.36716   0.37189   0.37224
     Eigenvalues ---    0.37230   0.37230   0.37232   0.37440   0.38408
     Eigenvalues ---    0.39142   0.39573   0.42342   0.42609   0.45158
     Eigenvalues ---    0.45241   0.45471   0.45557   0.45603   0.45622
     Eigenvalues ---    0.47592   0.48664   0.48809   0.49048   0.49308
     Eigenvalues ---    0.49344   0.54881   0.55331   0.55727   0.56698
     Eigenvalues ---    0.70812   0.71227   0.73934   0.769721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-3.16115157D-03 EMin= 2.14375428D-03
 Quartic linear search produced a step of  0.25083.
 Iteration  1 RMS(Cart)=  0.13628315 RMS(Int)=  0.00483912
 Iteration  2 RMS(Cart)=  0.00871724 RMS(Int)=  0.00010615
 Iteration  3 RMS(Cart)=  0.00007845 RMS(Int)=  0.00009793
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00009793
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686  -0.00015   0.00000   0.00000   0.00000  -9.63686
    Y1       -2.07506   0.00006   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32601  -0.00028   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78568   0.00036   0.00000   0.00000   0.00000  -3.78568
    Y7       -8.02400   0.00007   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71706   0.00004   0.00000   0.00000   0.00000   5.71706
   X14        9.40213  -0.00003   0.00000   0.00000   0.00000   9.40213
   Y14       -7.00579  -0.00035   0.00000   0.00000   0.00000  -7.00579
   Z14       -2.60756  -0.00021   0.00000   0.00000   0.00000  -2.60756
    R1        2.91836  -0.00045  -0.00088  -0.00138  -0.00232   2.91604
    R2        2.07639  -0.00049  -0.00035  -0.00064  -0.00095   2.07544
    R3        2.07891  -0.00014   0.00008  -0.00002   0.00007   2.07898
    R4        2.07509   0.00002   0.00022  -0.00015   0.00006   2.07515
    R5        2.92489   0.00001   0.00004  -0.00081  -0.00075   2.92413
    R6        2.07798   0.00003  -0.00001   0.00001   0.00000   2.07797
    R7        2.07318  -0.00008   0.00009  -0.00030  -0.00021   2.07297
    R8        2.89023  -0.00017  -0.00018  -0.00115  -0.00129   2.88894
    R9        2.07140   0.00009   0.00001   0.00026   0.00028   2.07167
   R10        2.07845   0.00013   0.00006   0.00051   0.00057   2.07902
   R11        2.41970  -0.00104  -0.00012  -0.00227  -0.00251   2.41719
   R12        2.51226   0.00196   0.00059   0.00335   0.00388   2.51614
   R13        3.99266   0.00067   0.00288   0.01206   0.01493   4.00758
   R14        2.63490  -0.00043  -0.00140  -0.00241  -0.00370   2.63120
   R15        2.91515   0.00032   0.00041   0.00149   0.00197   2.91711
   R16        2.07149   0.00008   0.00004   0.00014   0.00015   2.07164
   R17        2.07039   0.00003   0.00009   0.00008   0.00012   2.07051
   R18        2.07333   0.00004   0.00007   0.00007   0.00020   2.07353
   R19        2.84452   0.00028   0.00104   0.00044   0.00154   2.84606
   R20        2.07937   0.00004  -0.00002  -0.00008  -0.00010   2.07927
   R21        2.08006   0.00005   0.00005  -0.00002   0.00003   2.08009
   R22        2.61785   0.00066   0.00114   0.00109   0.00227   2.62012
   R23        2.65837  -0.00014  -0.00017  -0.00040  -0.00055   2.65782
   R24        2.65108   0.00060   0.00035   0.00023   0.00063   2.65171
   R25        2.03457   0.00000  -0.00007  -0.00014  -0.00021   2.03435
   R26        2.59705  -0.00021   0.00002   0.00013   0.00016   2.59721
   R27        1.91249   0.00005   0.00011   0.00012   0.00023   1.91272
   R28        2.53150  -0.00005   0.00003  -0.00015  -0.00013   2.53137
   R29        2.03574   0.00010   0.00008   0.00039   0.00046   2.03620
   R30        4.05217  -0.00106  -0.00107  -0.01924  -0.02028   4.03190
   R31        2.91731  -0.00012  -0.00074  -0.00121  -0.00202   2.91529
   R32        2.07270  -0.00005   0.00015   0.00004   0.00024   2.07294
   R33        2.07216   0.00008   0.00020   0.00027   0.00055   2.07271
   R34        2.07008   0.00006   0.00011   0.00009   0.00011   2.07018
   R35        2.84747  -0.00030  -0.00160  -0.00167  -0.00318   2.84429
   R36        2.07933  -0.00005   0.00004  -0.00014  -0.00010   2.07923
   R37        2.07881   0.00021   0.00035   0.00080   0.00115   2.07997
   R38        2.62634  -0.00131  -0.00079  -0.00293  -0.00356   2.62278
   R39        2.65642   0.00004  -0.00022   0.00007  -0.00021   2.65621
   R40        2.65208   0.00009  -0.00025   0.00080   0.00070   2.65278
   R41        2.03567  -0.00003   0.00026   0.00023   0.00049   2.03616
   R42        2.60138  -0.00008  -0.00051  -0.00065  -0.00124   2.60014
   R43        1.91343  -0.00015   0.00003  -0.00031  -0.00028   1.91315
   R44        2.52868  -0.00023   0.00029  -0.00030  -0.00001   2.52867
   R45        2.03621  -0.00011  -0.00005  -0.00027  -0.00033   2.03589
   R46        4.04105   0.00040   0.00028   0.00153   0.00193   4.04298
   R47        1.86138  -0.00017   0.00002   0.00002   0.00015   1.86153
   R48        2.05381   0.00149   0.00059   0.00622   0.00693   2.06073
   R49        3.81405  -0.00005  -0.00104   0.00314   0.00215   3.81620
   R50        2.39691   0.00073  -0.00016   0.00142   0.00131   2.39822
   R51        2.58129  -0.00011  -0.00009  -0.00028  -0.00030   2.58098
   R52        2.86681   0.00013   0.00028   0.00031   0.00059   2.86740
   R53        4.24534   0.00053   0.00122   0.01492   0.01613   4.26146
   R54        2.77564  -0.00026  -0.00007  -0.00088  -0.00092   2.77471
   R55        1.91422   0.00010   0.00005   0.00020   0.00025   1.91447
   R56        2.90174  -0.00017   0.00026  -0.00097  -0.00067   2.90107
   R57        2.07562  -0.00017   0.00027  -0.00075  -0.00048   2.07514
   R58        2.06868   0.00016   0.00001   0.00060   0.00061   2.06929
   R59        2.41632  -0.00013  -0.00019   0.00028   0.00006   2.41638
   R60        2.54530   0.00006   0.00007   0.00024   0.00032   2.54561
   R61        4.20552   0.00090   0.00122   0.02833   0.02946   4.23499
   R62        1.91802   0.00010   0.00004   0.00024   0.00029   1.91831
   R63        2.79041  -0.00039   0.00014  -0.00061  -0.00047   2.78994
   R64        2.06868  -0.00007  -0.00010   0.00010   0.00000   2.06868
   R65        2.06349  -0.00005   0.00004   0.00003   0.00007   2.06356
   R66        2.07186   0.00033  -0.00001   0.00055   0.00054   2.07240
   R67        2.07202   0.00001   0.00008   0.00003   0.00011   2.07212
   R68        2.06823   0.00003   0.00005   0.00005   0.00010   2.06833
   R69        2.06871   0.00001   0.00002   0.00005   0.00006   2.06877
   R70        4.11354  -0.00066  -0.00362  -0.02124  -0.02486   4.08868
   R71        2.07660   0.00123   0.00171   0.00340   0.00511   2.08171
   R72        2.07030   0.00031   0.00013   0.00097   0.00110   2.07140
   R73        2.92755  -0.00080   0.00057  -0.01113  -0.01056   2.91699
   R74        2.94330   0.00014   0.00058  -0.00492  -0.00434   2.93896
   R75        2.07386   0.00039   0.00027   0.00180   0.00207   2.07593
   R76        2.07833  -0.00005   0.00028   0.00188   0.00216   2.08049
   R77        2.88788  -0.00316   0.00385  -0.00619  -0.00234   2.88555
   R78        2.40136  -0.00551   0.00904  -0.00986  -0.00082   2.40054
   R79        2.58815  -0.00498   0.00560  -0.00302   0.00258   2.59072
   R80        1.90541   0.00176   0.00072   0.00097   0.00170   1.90711
   R81        1.91253   0.00133   0.00231   0.00145   0.00377   1.91630
   R82        2.07173   0.00071   0.00103   0.00140   0.00243   2.07416
   R83        2.06842   0.00069   0.00117   0.00085   0.00202   2.07044
   R84        2.07475   0.00067   0.00076   0.00158   0.00234   2.07709
    A1        1.92980  -0.00027  -0.00052   0.00023  -0.00029   1.92951
    A2        1.93826  -0.00019  -0.00058  -0.00133  -0.00189   1.93636
    A3        1.93484   0.00024   0.00019   0.00130   0.00152   1.93636
    A4        1.89044   0.00027   0.00038   0.00098   0.00132   1.89177
    A5        1.88563  -0.00002   0.00017  -0.00087  -0.00072   1.88491
    A6        1.88309  -0.00003   0.00041  -0.00031   0.00010   1.88319
    A7        1.97475   0.00071  -0.00026   0.00191   0.00171   1.97646
    A8        1.90840  -0.00004  -0.00013   0.00018   0.00001   1.90841
    A9        1.91237  -0.00043  -0.00064  -0.00237  -0.00302   1.90935
   A10        1.89897  -0.00034   0.00044  -0.00068  -0.00026   1.89871
   A11        1.89172  -0.00005   0.00074   0.00130   0.00202   1.89373
   A12        1.87497   0.00012  -0.00012  -0.00043  -0.00054   1.87443
   A13        1.96206   0.00017   0.00030   0.00183   0.00225   1.96431
   A14        1.93764   0.00053   0.00119   0.00408   0.00524   1.94289
   A15        1.89936  -0.00039  -0.00095  -0.00186  -0.00285   1.89651
   A16        1.90263  -0.00034  -0.00041  -0.00068  -0.00114   1.90149
   A17        1.87757   0.00009  -0.00015  -0.00194  -0.00213   1.87544
   A18        1.88194  -0.00007  -0.00003  -0.00179  -0.00180   1.88014
   A19        2.10297  -0.00123  -0.00118  -0.00328  -0.00434   2.09863
   A20        2.03946   0.00118   0.00101   0.00412   0.00525   2.04471
   A21        2.14072   0.00005   0.00017  -0.00080  -0.00088   2.13984
   A22        1.82398   0.00091   0.00051   0.00425   0.00446   1.82845
   A23        1.82706  -0.00090  -0.00105   0.00024  -0.00084   1.82622
   A24        1.93867  -0.00002  -0.00016  -0.00013  -0.00030   1.93837
   A25        1.92373   0.00001   0.00064   0.00094   0.00159   1.92532
   A26        1.94136  -0.00005  -0.00045  -0.00090  -0.00140   1.93997
   A27        1.88583  -0.00001  -0.00011  -0.00042  -0.00047   1.88536
   A28        1.89057   0.00007   0.00026   0.00091   0.00115   1.89172
   A29        1.88176   0.00000  -0.00018  -0.00040  -0.00058   1.88118
   A30        1.96883   0.00035   0.00134  -0.00182  -0.00038   1.96845
   A31        1.90409  -0.00023  -0.00079  -0.00069  -0.00156   1.90252
   A32        1.90805  -0.00003  -0.00046   0.00027  -0.00019   1.90786
   A33        1.90669  -0.00005   0.00017   0.00141   0.00155   1.90824
   A34        1.91545  -0.00015  -0.00007   0.00064   0.00054   1.91599
   A35        1.85737   0.00010  -0.00028   0.00033   0.00006   1.85743
   A36        2.31647  -0.00024   0.00001  -0.00543  -0.00535   2.31112
   A37        2.13879   0.00042   0.00020   0.00595   0.00610   2.14489
   A38        1.82776  -0.00018  -0.00021  -0.00050  -0.00072   1.82703
   A39        1.91779  -0.00027   0.00006  -0.00050  -0.00044   1.91735
   A40        2.25420   0.00015   0.00008   0.00046   0.00054   2.25474
   A41        2.11073   0.00012  -0.00017  -0.00001  -0.00018   2.11055
   A42        1.89897   0.00043   0.00002   0.00109   0.00113   1.90010
   A43        2.18783  -0.00006   0.00007   0.00035   0.00040   2.18824
   A44        2.19597  -0.00037  -0.00010  -0.00142  -0.00152   2.19445
   A45        1.91613  -0.00008   0.00054  -0.00097  -0.00043   1.91570
   A46        2.18199  -0.00010  -0.00037  -0.00038  -0.00075   2.18124
   A47        2.18432   0.00018  -0.00016   0.00137   0.00121   2.18554
   A48        1.86411   0.00010  -0.00041   0.00086   0.00045   1.86455
   A49        2.18279  -0.00179  -0.00045  -0.01186  -0.01235   2.17043
   A50        2.20831   0.00170   0.00093   0.01193   0.01290   2.22121
   A51        1.94208  -0.00009  -0.00012  -0.00086  -0.00099   1.94109
   A52        1.94389   0.00006   0.00043   0.00076   0.00117   1.94506
   A53        1.92134   0.00015  -0.00079   0.00006  -0.00066   1.92068
   A54        1.88959  -0.00004  -0.00009  -0.00085  -0.00103   1.88856
   A55        1.87789   0.00000   0.00040   0.00099   0.00142   1.87931
   A56        1.88688  -0.00008   0.00019  -0.00007   0.00012   1.88701
   A57        1.97445  -0.00078  -0.00214  -0.00232  -0.00418   1.97027
   A58        1.90771   0.00023   0.00047   0.00176   0.00215   1.90987
   A59        1.90134   0.00024   0.00117   0.00036   0.00142   1.90275
   A60        1.90948   0.00030   0.00038   0.00149   0.00180   1.91128
   A61        1.91141   0.00022  -0.00015  -0.00104  -0.00126   1.91014
   A62        1.85567  -0.00019   0.00044  -0.00012   0.00034   1.85601
   A63        2.31220   0.00006  -0.00029   0.00199   0.00195   2.31415
   A64        2.14405   0.00016  -0.00078  -0.00171  -0.00275   2.14129
   A65        1.82691  -0.00021   0.00106  -0.00035   0.00067   1.82758
   A66        1.91632   0.00045  -0.00061   0.00066   0.00001   1.91634
   A67        2.25172  -0.00034   0.00013  -0.00115  -0.00103   2.25069
   A68        2.11514  -0.00011   0.00050   0.00052   0.00101   2.11615
   A69        1.89932   0.00021  -0.00078   0.00077   0.00000   1.89933
   A70        2.19089  -0.00015   0.00045  -0.00061  -0.00018   2.19071
   A71        2.19294  -0.00006   0.00035  -0.00023   0.00009   2.19303
   A72        1.91693  -0.00029   0.00027  -0.00078  -0.00041   1.91651
   A73        2.18595   0.00033  -0.00024   0.00183   0.00153   2.18748
   A74        2.18024  -0.00004  -0.00004  -0.00106  -0.00115   2.17909
   A75        1.86528  -0.00016   0.00008  -0.00025  -0.00027   1.86501
   A76        2.20987   0.00004  -0.00006   0.00118   0.00139   2.21125
   A77        2.19636   0.00017   0.00024   0.00260   0.00237   2.19873
   A78        1.75975   0.00097  -0.00027   0.00347   0.00259   1.76235
   A79        2.19073   0.00131   0.00264  -0.00241  -0.00047   2.19026
   A80        2.13074  -0.00299  -0.00368  -0.03427  -0.03826   2.09248
   A81        2.10997  -0.00112  -0.00207  -0.00588  -0.00772   2.10225
   A82        2.13284  -0.00041  -0.00092   0.00336   0.00241   2.13525
   A83        2.11047   0.00020   0.00054  -0.00206  -0.00150   2.10897
   A84        2.03972   0.00020   0.00036  -0.00130  -0.00092   2.03880
   A85        2.35404   0.00013  -0.00093  -0.00372  -0.00479   2.34925
   A86        2.16018  -0.00156  -0.00008  -0.00159  -0.00174   2.15844
   A87        2.06322   0.00073   0.00005   0.00050   0.00057   2.06379
   A88        2.05873   0.00081   0.00000   0.00082   0.00085   2.05957
   A89        1.97932   0.00082  -0.00137   0.00217   0.00074   1.98005
   A90        1.91478  -0.00090  -0.00017  -0.00508  -0.00530   1.90948
   A91        1.89158   0.00040   0.00024   0.00452   0.00480   1.89638
   A92        1.82574  -0.00002   0.00114  -0.00608  -0.00492   1.82082
   A93        1.94654  -0.00047   0.00046   0.00390   0.00434   1.95088
   A94        1.90420   0.00011  -0.00027  -0.00005  -0.00031   1.90389
   A95        2.09255   0.00095  -0.00051   0.00083  -0.00009   2.09247
   A96        2.04072  -0.00100   0.00039  -0.00049  -0.00029   2.04044
   A97        2.14637   0.00008  -0.00071   0.00301   0.00213   2.14849
   A98        2.10191  -0.00289  -0.00404  -0.01779  -0.02199   2.07992
   A99        2.06214   0.00062  -0.00027   0.00231   0.00199   2.06413
   A100       2.16002  -0.00094  -0.00125  -0.00228  -0.00358   2.15644
   A101       2.03748   0.00023  -0.00017   0.00060   0.00038   2.03785
   A102       1.91163   0.00017  -0.00011   0.00051   0.00041   1.91203
   A103       1.89302   0.00020   0.00022   0.00127   0.00149   1.89451
   A104       1.90041  -0.00019   0.00165  -0.00322  -0.00157   1.89884
   A105       1.91141  -0.00002   0.00003   0.00013   0.00016   1.91157
   A106       1.93614  -0.00003  -0.00091   0.00164   0.00073   1.93687
   A107       1.91068  -0.00012  -0.00085  -0.00035  -0.00120   1.90948
   A108       1.90339   0.00002   0.00012   0.00015   0.00027   1.90366
   A109       1.90609  -0.00008  -0.00014  -0.00055  -0.00069   1.90540
   A110       1.97664   0.00003   0.00008   0.00035   0.00044   1.97707
   A111       1.87636   0.00000  -0.00005  -0.00036  -0.00041   1.87595
   A112       1.89296   0.00002  -0.00001   0.00046   0.00045   1.89341
   A113       1.90579   0.00001  -0.00002  -0.00007  -0.00009   1.90570
   A114       1.72299   0.00026   0.00196   0.00704   0.00921   1.73219
   A115       1.62073   0.00213   0.00395   0.01602   0.01984   1.64057
   A116       1.53566   0.00016   0.00053   0.00695   0.00743   1.54310
   A117       1.60941   0.00028   0.00078   0.00067   0.00153   1.61094
   A118       1.54544   0.00028   0.00161   0.00853   0.00999   1.55543
   A119       1.48857   0.00085   0.00052  -0.00285  -0.00247   1.48610
   A120       1.56222  -0.00001  -0.00150  -0.00165  -0.00312   1.55910
   A121       1.66113   0.00033   0.00093   0.01031   0.01103   1.67216
   A122       1.46154  -0.00315  -0.00604  -0.01730  -0.02337   1.43817
   A123       1.51406  -0.00070  -0.00129  -0.01887  -0.02012   1.49394
   A124       1.46269   0.00023   0.00012  -0.00419  -0.00409   1.45860
   A125       1.67782  -0.00066  -0.00137  -0.00387  -0.00529   1.67253
   A126       1.82408   0.00040  -0.00034  -0.00024  -0.00059   1.82349
   A127       1.92161  -0.00055  -0.00047  -0.00295  -0.00343   1.91818
   A128       1.91594   0.00008   0.00016   0.00325   0.00341   1.91935
   A129       1.87448  -0.00021   0.00020  -0.00290  -0.00270   1.87178
   A130       1.91249  -0.00027  -0.00111  -0.00028  -0.00138   1.91111
   A131       2.00599   0.00053   0.00139   0.00271   0.00410   2.01008
   A132       1.94690   0.00135   0.00161   0.00722   0.00882   1.95572
   A133       1.91731   0.00061   0.00003   0.00306   0.00310   1.92041
   A134       2.07020  -0.00340  -0.00154  -0.01390  -0.01542   2.05478
   A135       1.82502  -0.00035  -0.00172  -0.00273  -0.00447   1.82055
   A136       1.84558   0.00068   0.00039   0.00055   0.00096   1.84655
   A137       1.84056   0.00142   0.00113   0.00678   0.00792   1.84848
   A138       2.65126   0.00285   0.00214   0.02378   0.02594   2.67721
   A139       2.08494   0.00069   0.00190   0.00537   0.00700   2.09194
   A140       2.07384   0.00177   0.00117  -0.00173  -0.00082   2.07302
   A141       2.12424  -0.00246  -0.00309  -0.00290  -0.00625   2.11799
   A142       2.12463  -0.00113  -0.00208  -0.01230  -0.01438   2.11025
   A143       2.06845   0.00158   0.00307   0.00794   0.01100   2.07945
   A144       2.08798  -0.00045  -0.00091   0.00437   0.00346   2.09144
   A145       1.94517  -0.00030  -0.00077  -0.00098  -0.00175   1.94342
   A146       1.93972   0.00012   0.00142   0.00062   0.00204   1.94176
   A147       1.96780  -0.00008  -0.00038   0.00218   0.00180   1.96959
   A148       1.87015   0.00008  -0.00035  -0.00005  -0.00039   1.86976
   A149       1.87157   0.00031   0.00073   0.00116   0.00189   1.87345
   A150       1.86433  -0.00011  -0.00068  -0.00309  -0.00377   1.86056
   A151       2.89709   0.00016   0.00364   0.00128   0.00505   2.90214
   A152       3.21156   0.00111   0.00247   0.00419   0.00673   3.21829
   A153       3.34372   0.00239   0.00590   0.02306   0.02904   3.37276
   A154       3.14507   0.00045   0.00131   0.00762   0.00896   3.15403
   A155       3.10395   0.00068  -0.01165   0.03847   0.02699   3.13094
   A156       3.28745  -0.00039  -0.00069  -0.00329  -0.00398   3.28347
   A157       3.19926   0.00057   0.00245   0.01959   0.02194   3.22121
   A158       3.17542  -0.00034  -0.00030  -0.00814  -0.00842   3.16700
    D1        1.07205   0.00008   0.00030   0.00251   0.00281   1.07486
    D2       -3.09167   0.00009   0.00058   0.00306   0.00363  -3.08803
    D3       -1.04097  -0.00003  -0.00001   0.00126   0.00123  -1.03974
    D4       -1.02707   0.00003   0.00054   0.00201   0.00258  -1.02449
    D5        1.09240   0.00005   0.00083   0.00255   0.00341   1.09580
    D6       -3.14010  -0.00008   0.00024   0.00075   0.00100  -3.13909
    D7       -3.12029   0.00004   0.00029   0.00242   0.00270  -3.11758
    D8       -1.00082   0.00006   0.00058   0.00296   0.00353  -0.99729
    D9        1.04987  -0.00007  -0.00002   0.00116   0.00113   1.05100
   D10       -1.08352  -0.00004   0.00103  -0.02398  -0.02299  -1.10651
   D11        1.05301   0.00002   0.00158  -0.02056  -0.01897   1.03404
   D12        3.12162   0.00000   0.00166  -0.02147  -0.01984   3.10178
   D13        3.07489  -0.00023   0.00106  -0.02499  -0.02395   3.05094
   D14       -1.07176  -0.00017   0.00161  -0.02157  -0.01994  -1.09170
   D15        0.99685  -0.00018   0.00169  -0.02248  -0.02080   0.97605
   D16        1.04114  -0.00016   0.00057  -0.02482  -0.02427   1.01687
   D17       -3.10551  -0.00010   0.00112  -0.02140  -0.02025  -3.12576
   D18       -1.03690  -0.00011   0.00120  -0.02231  -0.02112  -1.05802
   D19       -0.83423   0.00052   0.00919   0.03048   0.03967  -0.79457
   D20        2.29915   0.00076   0.00801   0.03652   0.04460   2.34375
   D21       -2.99043  -0.00002   0.00776   0.02449   0.03221  -2.95821
   D22        0.14296   0.00022   0.00658   0.03053   0.03714   0.18010
   D23        1.25651   0.00019   0.00810   0.02801   0.03609   1.29260
   D24       -1.89329   0.00043   0.00692   0.03405   0.04102  -1.85227
   D25        2.99891   0.00072   0.00082   0.03095   0.03189   3.03080
   D26       -0.13399   0.00046   0.00206   0.02453   0.02665  -0.10733
   D27       -3.01788  -0.00058  -0.01006  -0.01204  -0.02210  -3.03997
   D28        0.11532  -0.00034  -0.01127  -0.00587  -0.01706   0.09826
   D29        0.07282   0.00003   0.00887  -0.01519  -0.00624   0.06658
   D30       -0.05869   0.00051   0.01015   0.00896   0.01935  -0.03934
   D31        2.39759   0.00117   0.00747  -0.01491  -0.00721   2.39038
   D32       -1.04533  -0.00001   0.00004   0.00066   0.00076  -1.04457
   D33        1.07696  -0.00001   0.00059   0.00074   0.00137   1.07833
   D34        3.10156  -0.00003  -0.00045   0.00089   0.00046   3.10202
   D35       -3.13494   0.00001  -0.00013   0.00064   0.00049  -3.13444
   D36       -1.01265   0.00001   0.00041   0.00073   0.00111  -1.01155
   D37        1.01195  -0.00001  -0.00062   0.00088   0.00020   1.01214
   D38        1.06200   0.00003  -0.00005   0.00111   0.00107   1.06307
   D39       -3.09890   0.00003   0.00050   0.00119   0.00169  -3.09721
   D40       -1.07430   0.00001  -0.00054   0.00134   0.00078  -1.07352
   D41       -0.07885  -0.00009   0.00001  -0.00135  -0.00139  -0.08024
   D42        3.03976  -0.00008   0.00025   0.00036   0.00054   3.04030
   D43       -2.19966   0.00001   0.00001  -0.00024  -0.00024  -2.19991
   D44        0.91894   0.00002   0.00025   0.00147   0.00169   0.92063
   D45        2.05330   0.00000   0.00028  -0.00180  -0.00151   2.05179
   D46       -1.11128   0.00001   0.00053  -0.00009   0.00042  -1.11086
   D47        3.11818  -0.00009  -0.00036  -0.00146  -0.00189   3.11629
   D48        0.00990  -0.00005   0.00064   0.00018   0.00081   0.01072
   D49       -0.00338  -0.00010  -0.00057  -0.00303  -0.00365  -0.00703
   D50       -3.11166  -0.00006   0.00042  -0.00139  -0.00095  -3.11260
   D51       -3.11787   0.00007   0.00047   0.00048   0.00100  -3.11688
   D52       -0.00558   0.00001  -0.00003   0.00125   0.00123  -0.00434
   D53        0.00626   0.00007   0.00065   0.00170   0.00239   0.00865
   D54        3.11856   0.00002   0.00016   0.00246   0.00262   3.12118
   D55       -0.00076   0.00010   0.00029   0.00329   0.00362   0.00285
   D56       -2.90349  -0.00022  -0.00013  -0.00275  -0.00279  -2.90628
   D57        3.11071   0.00006  -0.00061   0.00182   0.00119   3.11190
   D58        0.20799  -0.00026  -0.00103  -0.00422  -0.00521   0.20277
   D59       -0.00707  -0.00001  -0.00051   0.00030  -0.00023  -0.00730
   D60        3.09498  -0.00009  -0.00029   0.00092   0.00060   3.09558
   D61       -3.11920   0.00004  -0.00001  -0.00051  -0.00050  -3.11970
   D62       -0.01715  -0.00004   0.00021   0.00011   0.00033  -0.01682
   D63        0.00480  -0.00005   0.00014  -0.00216  -0.00204   0.00276
   D64        2.90299  -0.00035   0.00031  -0.00026   0.00005   2.90304
   D65       -3.09719   0.00003  -0.00007  -0.00273  -0.00282  -3.10000
   D66       -0.19899  -0.00026   0.00010  -0.00083  -0.00073  -0.19973
   D67       -2.03229   0.00028   0.00254   0.02530   0.02772  -2.00457
   D68        1.05163  -0.00029   0.00009   0.00571   0.00578   1.05740
   D69        2.71116  -0.00002   0.00092   0.01587   0.01674   2.72790
   D70       -0.46425   0.00033   0.00122   0.02401   0.02515  -0.43910
   D71        1.39503   0.00025   0.00228   0.02053   0.02274   1.41777
   D72       -1.80423  -0.00032  -0.00017   0.00094   0.00080  -1.80343
   D73       -0.14470  -0.00005   0.00065   0.01110   0.01176  -0.13294
   D74        2.96307   0.00030   0.00095   0.01923   0.02017   2.98325
   D75       -1.05908   0.00006  -0.00010   0.00205   0.00203  -1.05705
   D76        3.09187   0.00004   0.00054   0.00044   0.00102   3.09289
   D77        1.07102   0.00000  -0.00089  -0.00058  -0.00137   1.06965
   D78        1.05107  -0.00001   0.00000   0.00089   0.00084   1.05191
   D79       -1.08117  -0.00004   0.00064  -0.00072  -0.00017  -1.08134
   D80       -3.10201  -0.00007  -0.00079  -0.00174  -0.00256  -3.10457
   D81       -3.13939   0.00002  -0.00001   0.00133   0.00131  -3.13808
   D82        1.01156   0.00000   0.00063  -0.00028   0.00030   1.01186
   D83       -1.00929  -0.00004  -0.00080  -0.00130  -0.00209  -1.01137
   D84        0.30153  -0.00011   0.00004  -0.01142  -0.01139   0.29014
   D85       -2.84981  -0.00025  -0.00097  -0.02290  -0.02389  -2.87370
   D86        2.43278  -0.00013  -0.00055  -0.00966  -0.01019   2.42259
   D87       -0.71856  -0.00026  -0.00156  -0.02114  -0.02269  -0.74125
   D88       -1.82293  -0.00006   0.00011  -0.00955  -0.00947  -1.83240
   D89        1.30892  -0.00020  -0.00090  -0.02103  -0.02197   1.28695
   D90        3.13544  -0.00042   0.00227  -0.01868  -0.01649   3.11895
   D91       -0.00898  -0.00014  -0.00072  -0.00810  -0.00886  -0.01784
   D92        0.00231  -0.00030   0.00315  -0.00870  -0.00560  -0.00328
   D93        3.14108  -0.00002   0.00016   0.00187   0.00204  -3.14007
   D94       -3.13865   0.00039  -0.00142   0.01851   0.01713  -3.12152
   D95       -0.00556   0.00020   0.00034   0.00951   0.00986   0.00430
   D96       -0.00449   0.00029  -0.00219   0.00978   0.00763   0.00314
   D97        3.12861   0.00009  -0.00043   0.00077   0.00035   3.12896
   D98        0.00074   0.00020  -0.00299   0.00445   0.00150   0.00224
   D99        2.98554   0.00054  -0.00126   0.02824   0.02700   3.01254
   D100      -3.13829  -0.00005  -0.00028  -0.00515  -0.00543   3.13947
   D101      -0.15348   0.00028   0.00145   0.01865   0.02006  -0.13342
   D102       0.00520  -0.00018   0.00042  -0.00749  -0.00708  -0.00188
   D103      -3.12448  -0.00009   0.00186  -0.00599  -0.00416  -3.12865
   D104      -3.12788   0.00002  -0.00135   0.00153   0.00020  -3.12768
   D105       0.02562   0.00010   0.00010   0.00303   0.00312   0.02874
   D106      -0.00363  -0.00001   0.00154   0.00191   0.00343  -0.00020
   D107      -2.98999  -0.00033  -0.00014  -0.02149  -0.02172  -3.01171
   D108       3.12610  -0.00009   0.00010   0.00044   0.00055   3.12666
   D109       0.13974  -0.00041  -0.00157  -0.02296  -0.02460   0.11514
   D110       0.27866   0.00002   0.00079   0.03617   0.03692   0.31558
   D111       1.81001   0.00022   0.00150   0.04430   0.04580   1.85580
   D112      -3.00879   0.00041   0.00148   0.03947   0.04090  -2.96789
   D113      -1.32989  -0.00026   0.00022   0.03577   0.03590  -1.29398
   D114      -3.04833   0.00039   0.00281   0.06404   0.06686  -2.98146
   D115      -1.51698   0.00059   0.00352   0.07217   0.07574  -1.44124
   D116      -0.05259   0.00078   0.00350   0.06733   0.07084   0.01825
   D117       1.62631   0.00011   0.00224   0.06363   0.06585   1.69216
   D118       0.01685  -0.00064  -0.00314  -0.01971  -0.02302  -0.00618
   D119      -2.48275   0.00159   0.00038   0.03899   0.03975  -2.44301
   D120       0.03710  -0.00034  -0.00282  -0.01541  -0.01796   0.01914
   D121      -1.50290  -0.00071  -0.00374  -0.02431  -0.02795  -1.53086
   D122      -2.95450  -0.00057  -0.00315  -0.01702  -0.01971  -2.97420
   D123       1.64378  -0.00021  -0.00230  -0.01653  -0.01887   1.62491
   D124      -2.33726   0.00055  -0.00043   0.03895   0.03840  -2.29887
   D125       2.40591   0.00018  -0.00135   0.03005   0.02840   2.43432
   D126       0.95432   0.00031  -0.00076   0.03734   0.03665   0.99098
   D127      -0.73059   0.00068   0.00009   0.03784   0.03748  -0.69310
   D128       0.79316   0.00096  -0.00225  -0.00366  -0.00601   0.78716
   D129      -2.36786   0.00049  -0.00332  -0.00350  -0.00690  -2.37477
   D130       0.08410  -0.00007  -0.00093   0.01027   0.00930   0.09339
   D131      -3.10797  -0.00052  -0.00165   0.00365   0.00197  -3.10600
   D132      -3.03881   0.00039   0.00010   0.01013   0.01017  -3.02864
   D133       0.05232  -0.00007  -0.00063   0.00351   0.00284   0.05516
   D134      -1.16010   0.00028   0.00065   0.00299   0.00364  -1.15646
   D135       0.88577   0.00024   0.00059   0.00232   0.00291   0.88868
   D136       3.01359   0.00022   0.00052   0.00207   0.00259   3.01618
   D137       1.96306  -0.00018  -0.00037   0.00319   0.00283   1.96588
   D138      -2.27425  -0.00021  -0.00043   0.00253   0.00210  -2.27216
   D139      -0.14643  -0.00023  -0.00050   0.00228   0.00178  -0.14466
   D140       3.11915   0.00057   0.00743   0.00437   0.01201   3.13116
   D141       1.39512   0.00033   0.00555  -0.00212   0.00333   1.39845
   D142      -1.54626   0.00271   0.01141   0.02077   0.03236  -1.51390
   D143      -0.09571  -0.00049   0.00520   0.00159   0.00687  -0.08884
   D144       0.62154   0.00001   0.00127  -0.07846  -0.07762   0.54391
   D145      -1.39821  -0.00062  -0.00257  -0.00432  -0.00689  -1.40510
   D146       0.63597  -0.00073  -0.00210  -0.01397  -0.01608   0.61989
   D147       2.71351  -0.00088  -0.00239  -0.01428  -0.01669   2.69682
   D148       1.79373  -0.00016  -0.00185   0.00229   0.00043   1.79416
   D149      -2.45528  -0.00027  -0.00138  -0.00736  -0.00876  -2.46404
   D150      -0.37773  -0.00042  -0.00167  -0.00767  -0.00937  -0.38711
   D151       0.76575  -0.00107   0.00207  -0.02967  -0.02768   0.73806
   D152      -2.46348  -0.00070  -0.01393   0.01177  -0.00226  -2.46575
   D153      -1.32009  -0.00042   0.00228  -0.02073  -0.01848  -1.33857
   D154       1.73386  -0.00004  -0.01372   0.02071   0.00694   1.74081
   D155       2.90712  -0.00030   0.00171  -0.01909  -0.01740   2.88972
   D156      -0.32211   0.00007  -0.01429   0.02235   0.00802  -0.31409
   D157       0.90418   0.00188   0.00058   0.03399   0.03446   0.93865
   D158      -2.14425   0.00154   0.01757  -0.00987   0.00753  -2.13671
   D159      -0.00982   0.00013   0.00933  -0.01757  -0.00825  -0.01807
   D160      -2.91208   0.00056   0.01854  -0.02085  -0.00232  -2.91440
   D161       3.04120   0.00055  -0.00721   0.02513   0.01794   3.05913
   D162       0.13894   0.00098   0.00201   0.02185   0.02387   0.16280
   D163      -2.74359  -0.00004  -0.00568  -0.02349  -0.02905  -2.77264
   D164       0.48473   0.00081  -0.00247  -0.00120  -0.00370   0.48103
   D165      -1.18944   0.00013  -0.00412  -0.01424  -0.01836  -1.20780
   D166       1.98631  -0.00018  -0.00434  -0.02184  -0.02609   1.96022
   D167      -2.49947  -0.00041  -0.00552  -0.01340  -0.01891  -2.51838
   D168      -0.41418  -0.00021  -0.00542  -0.01218  -0.01759  -0.43177
   D169       1.66375  -0.00036  -0.00537  -0.01372  -0.01908   1.64467
   D170       0.87835  -0.00004   0.00359  -0.01686  -0.01328   0.86507
   D171       2.96364   0.00016   0.00369  -0.01564  -0.01196   2.95168
   D172      -1.24161   0.00002   0.00374  -0.01718  -0.01344  -1.25506
   D173      -2.50318  -0.00041  -0.00567  -0.08043  -0.08609  -2.58928
   D174      -0.78041  -0.00015  -0.00376  -0.07345  -0.07700  -0.85741
   D175       2.16135  -0.00250  -0.00953  -0.09577  -0.10517   2.05618
   D176       0.70676   0.00071  -0.00339  -0.07643  -0.07972   0.62703
   D177       1.48644  -0.00136  -0.00908  -0.15198  -0.16107   1.32537
   D178      -2.78137  -0.00063  -0.01022  -0.14922  -0.15943  -2.94080
   D179      -0.66403  -0.00073  -0.00981  -0.14782  -0.15761  -0.82164
   D180      -0.48967  -0.00145  -0.00855  -0.14869  -0.15725  -0.64692
   D181       1.52570  -0.00071  -0.00969  -0.14592  -0.15561   1.37009
   D182      -2.64014  -0.00082  -0.00928  -0.14452  -0.15379  -2.79393
   D183      -2.62254  -0.00130  -0.00818  -0.14796  -0.15617  -2.77870
   D184      -0.60717  -0.00056  -0.00932  -0.14520  -0.15452  -0.76169
   D185       1.51018  -0.00067  -0.00892  -0.14380  -0.15271   1.35747
   D186       2.42462   0.00025   0.00507   0.06540   0.07048   2.49511
   D187      -1.77384   0.00023   0.00508   0.06510   0.07019  -1.70365
   D188       0.31879   0.00011   0.00495   0.06307   0.06803   0.38682
   D189      -1.86477   0.00062   0.00413   0.06675   0.07089  -1.79388
   D190       0.21995   0.00060   0.00414   0.06646   0.07060   0.29055
   D191       2.31258   0.00049   0.00401   0.06443   0.06844   2.38101
   D192       0.24744   0.00051   0.00452   0.06465   0.06916   0.31661
   D193       2.33217   0.00049   0.00453   0.06435   0.06887   2.40104
   D194      -1.85839   0.00037   0.00439   0.06232   0.06671  -1.79168
   D195       2.94047  -0.00036  -0.00262  -0.07544  -0.07810   2.86236
   D196      -0.22029  -0.00016  -0.00404  -0.03224  -0.03619  -0.25648
   D197       0.74046  -0.00027  -0.00400  -0.07540  -0.07947   0.66099
   D198      -2.42030  -0.00007  -0.00542  -0.03220  -0.03756  -2.45786
   D199      -1.18689  -0.00072  -0.00270  -0.07532  -0.07809  -1.26499
   D200       1.93554  -0.00052  -0.00412  -0.03212  -0.03618   1.89935
   D201      -2.27945   0.00054  -0.00032   0.05488   0.05456  -2.22489
   D202       0.88188   0.00028   0.00110   0.01037   0.01148   0.89336
   D203      -0.02732  -0.00016   0.00034  -0.02247  -0.02203  -0.04935
   D204      -3.09847  -0.00013  -0.00087  -0.02280  -0.02358  -3.12205
   D205       3.09466   0.00008  -0.00107   0.02185   0.02068   3.11535
   D206       0.02351   0.00012  -0.00228   0.02151   0.01913   0.04264
         Item               Value     Threshold  Converged?
 Maximum Force            0.005509     0.000450     NO 
 RMS     Force            0.000750     0.000300     NO 
 Maximum Displacement     0.936563     0.001800     NO 
 RMS     Displacement     0.140097     0.001200     NO 
 Predicted change in Energy=-2.711654D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.390853   -1.359948    0.131927
      2          6           0        6.015744   -0.145366   -0.586033
      3          6           0        5.315682    1.191921   -0.245484
      4          6           0        3.858523    1.224828   -0.706694
      5          8           0        3.543973    0.816804   -1.877474
      6          8           0        2.957683    1.686638    0.158215
      7          6           0        2.051165   -4.314230   -3.005316
      8          6           0        0.765753   -3.958003   -3.782320
      9          6           0       -0.015383   -2.843299   -3.137721
     10          6           0        0.156832   -2.144230   -1.952798
     11          7           0       -1.155689   -2.269169   -3.727804
     12          6           0       -1.618781   -1.263374   -2.913643
     13          7           0       -0.841781   -1.166517   -1.826784
     14          6           0       -4.639688   -3.861949    1.834734
     15          6           0       -5.008933   -2.447007    2.326202
     16          6           0       -4.048984   -1.391624    1.846520
     17          6           0       -3.095555   -1.377648    0.838010
     18          7           0       -3.993121   -0.104446    2.408457
     19          6           0       -3.039741    0.630100    1.741593
     20          7           0       -2.479408   -0.117475    0.783623
     21          1           0        4.342324   -1.488065   -0.168718
     22          1           0        5.425614   -1.231914    1.224047
     23          1           0        5.930437   -2.283404   -0.116958
     24          1           0        7.078298   -0.068278   -0.313649
     25          1           0        5.965578   -0.298114   -1.671154
     26          1           0        5.353262    1.398786    0.830449
     27          1           0        5.843776    2.007243   -0.761954
     28          1           0        2.722083   -3.449993   -2.936357
     29          1           0        2.590293   -5.122347   -3.512042
     30          1           0        1.817843   -4.653309   -1.988173
     31          1           0        1.036268   -3.667235   -4.808451
     32          1           0        0.132847   -4.854362   -3.869463
     33          1           0        0.927238   -2.247389   -1.207979
     34          1           0       -1.551713   -2.537106   -4.619913
     35          1           0       -2.457463   -0.624786   -3.136905
     36          1           0       -4.644498   -3.915466    0.739100
     37          1           0       -3.645819   -4.162542    2.188161
     38          1           0       -5.368265   -4.590663    2.206563
     39          1           0       -5.044155   -2.439154    3.425894
     40          1           0       -6.025198   -2.201580    1.982042
     41          1           0       -2.816651   -2.165959    0.158476
     42          1           0       -4.570748    0.230728    3.169344
     43          1           0       -2.770794    1.649488    1.963374
     44          8           0        0.918939    1.213781   -1.144755
     45          1           0        1.424126    0.864737   -1.915036
     46          1           0        1.730834    1.476200   -0.465685
     47          6           0       -2.719628    2.733528   -1.713672
     48          8           0       -2.172437    1.589714   -1.766984
     49          7           0       -2.034387    3.854620   -1.340843
     50          6           0       -0.590025    3.875950   -1.077567
     51          6           0       -0.215955    3.359914    0.319057
     52          8           0       -0.793622    2.321055    0.790360
     53          7           0        0.778225    4.003683    0.960767
     54          1           0       -0.083386    3.187040   -1.766464
     55          1           0       -0.217777    4.891455   -1.248611
     56          1           0       -2.540275    4.730858   -1.289466
     57          1           0        1.234354    4.777149    0.487297
     58          6           0        1.443930    3.478482    2.169354
     59          1           0        1.695354    4.307472    2.838625
     60          1           0        0.757570    2.796276    2.675265
     61          1           0        2.344780    2.931068    1.866894
     62          6           0       -4.177484    2.916695   -2.092488
     63          1           0       -4.297307    2.715595   -3.163730
     64          1           0       -4.784384    2.184599   -1.550575
     65          1           0       -4.555628    3.922633   -1.883758
     66         30           0       -0.792056    0.430058   -0.412332
     67          6           0        2.861733   -0.984746    3.851167
     68          1           0        2.262504   -0.270447    4.437864
     69          1           0        3.881759   -0.585538    3.892398
     70          6           0        2.417601   -0.953788    2.373161
     71          1           0        2.793402   -0.065073    1.848053
     72          1           0        2.862491   -1.800452    1.827895
     73          8           0        0.488569   -0.683115    0.930119
     74          6           0        0.920007   -1.007630    2.080008
     75          7           0        0.064271   -1.383171    3.083100
     76          1           0        0.415739   -1.661292    3.987313
     77          1           0       -0.929716   -1.437396    2.889786
     78          6           0        2.825383   -2.386662    4.523514
     79          1           0        2.797018   -3.188451    3.774477
     80          1           0        3.714384   -2.553860    5.141677
     81          1           0        1.955374   -2.522051    5.181449
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0956394      0.0735524      0.0693936
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4783.5896612011 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32929 LenP2D=  118471.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999523    0.029318   -0.009473   -0.002133 Ang=   3.54 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97244759     A.U. after   12 cycles
            NFock= 12  Conv=0.69D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32929 LenP2D=  118471.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000209169    0.000089449    0.000060295
      3        6          -0.000339016   -0.000108993    0.000410731
      4        6          -0.001178576   -0.000731044    0.003313841
      5        8          -0.000334110   -0.000343413   -0.001874736
      6        8          -0.000409373   -0.001017586   -0.000579750
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000082442   -0.000123242   -0.000030555
      9        6           0.000249823    0.000065513   -0.000483007
     10        6          -0.000683326   -0.000239827   -0.000061815
     11        7          -0.000347569    0.000139333   -0.000135406
     12        6          -0.000414938   -0.000362384    0.000275532
     13        7           0.001272080    0.001025576    0.000663630
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000204976    0.000080414    0.000180080
     16        6          -0.000059680   -0.000042347   -0.000413177
     17        6          -0.000260613    0.000385505    0.000039418
     18        7           0.000465495    0.000369929    0.000729041
     19        6           0.000224149    0.000500597    0.000849687
     20        7          -0.000687744   -0.000119314   -0.000999658
     21        1          -0.000437588   -0.000070701    0.000220068
     22        1          -0.000122860   -0.000251969    0.000103762
     23        1           0.000082150    0.000110592   -0.000088598
     24        1          -0.000034160    0.000210893    0.000160439
     25        1           0.000232804    0.000230716   -0.000071992
     26        1          -0.000115648   -0.000028775   -0.000209132
     27        1           0.000039640    0.000348179   -0.000438402
     28        1          -0.000020266    0.000038957   -0.000017785
     29        1           0.000174720    0.000016178    0.000164798
     30        1          -0.000065036    0.000033816    0.000006656
     31        1           0.000031009    0.000145395    0.000054778
     32        1           0.000071423    0.000017100   -0.000060097
     33        1          -0.000007235    0.000166885   -0.000011527
     34        1           0.000112958    0.000068362   -0.000029828
     35        1           0.000036793   -0.000103293   -0.000049536
     36        1           0.000079069   -0.000097099   -0.000090654
     37        1           0.000133610    0.000095104   -0.000031510
     38        1          -0.000148731   -0.000270235    0.000130054
     39        1           0.000019819   -0.000216932    0.000018371
     40        1          -0.000047006   -0.000051177   -0.000301378
     41        1          -0.000076628    0.000132429   -0.000284970
     42        1          -0.000077552   -0.000091825   -0.000053773
     43        1          -0.000453899   -0.000173783   -0.000356782
     44        8          -0.000880269    0.003404417    0.002049168
     45        1           0.000454403   -0.000071506   -0.000351027
     46        1           0.000634699   -0.000759090   -0.000061671
     47        6          -0.000329922    0.000780138    0.000072378
     48        8          -0.000107816   -0.000319425   -0.000249911
     49        7           0.000135136    0.000098864    0.000201259
     50        6          -0.000049693   -0.000355464    0.000083420
     51        6           0.000545753    0.000430036    0.000024126
     52        8           0.000563570    0.001558604   -0.001054593
     53        7          -0.000197437   -0.000206972    0.000450349
     54        1           0.000035512    0.000068855   -0.000078023
     55        1           0.000046809   -0.000136255    0.000002106
     56        1           0.000116614   -0.000095026   -0.000182189
     57        1           0.000168373    0.000007252   -0.000128970
     58        6          -0.000099516    0.000483146   -0.000943336
     59        1           0.000167438    0.000183984    0.000041185
     60        1           0.000157199    0.000150824   -0.000018269
     61        1           0.000360771   -0.000022659   -0.000033580
     62        6           0.000076879   -0.000043839    0.000070566
     63        1          -0.000035156   -0.000026455   -0.000057850
     64        1           0.000044773   -0.000016573    0.000020818
     65        1          -0.000046292    0.000003819   -0.000002298
     66       30          -0.000679967   -0.003333538    0.001407004
     67        6           0.000860465    0.002469827   -0.001868665
     68        1          -0.000576840    0.000071031    0.000620980
     69        1          -0.001170636   -0.002064082    0.001111710
     70        6           0.001918258   -0.002450921    0.004311942
     71        1           0.002115991    0.001322930   -0.001274028
     72        1          -0.000657302    0.000069286   -0.001213884
     73        8           0.002234690   -0.004839952   -0.005016221
     74        6          -0.000102111    0.004844669   -0.003018371
     75        7          -0.002837212    0.000877955    0.006800860
     76        1           0.000517862   -0.000684597   -0.000949906
     77        1          -0.000691807    0.000062789   -0.000458860
     78        6           0.000084372   -0.001036252    0.000195142
     79        1          -0.000834199   -0.000028875    0.000097254
     80        1           0.000592579    0.000556179   -0.000697468
     81        1           0.000257710   -0.000360741   -0.000414179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006800860 RMS     0.001054795

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005859484 RMS     0.000742094
 Search for a local minimum.
 Step number   8 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -2.39D-03 DEPred=-2.71D-03 R= 8.81D-01
 TightC=F SS=  1.41D+00  RLast= 6.38D-01 DXNew= 1.4270D+00 1.9152D+00
 Trust test= 8.81D-01 RLast= 6.38D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00179   0.00230   0.00230   0.00230   0.00233
     Eigenvalues ---    0.00237   0.00245   0.00250   0.00277   0.00427
     Eigenvalues ---    0.00527   0.00547   0.00673   0.00688   0.00697
     Eigenvalues ---    0.00728   0.00764   0.00774   0.00804   0.01044
     Eigenvalues ---    0.01086   0.01158   0.01252   0.01282   0.01319
     Eigenvalues ---    0.01359   0.01363   0.01381   0.01511   0.01569
     Eigenvalues ---    0.01656   0.01812   0.01828   0.01887   0.01920
     Eigenvalues ---    0.01949   0.02021   0.02109   0.02117   0.02224
     Eigenvalues ---    0.02268   0.02274   0.02344   0.02628   0.02857
     Eigenvalues ---    0.03047   0.03128   0.03221   0.03351   0.03431
     Eigenvalues ---    0.03830   0.04011   0.04119   0.04471   0.04642
     Eigenvalues ---    0.04775   0.04947   0.05177   0.05201   0.05267
     Eigenvalues ---    0.05365   0.05373   0.05403   0.05414   0.05418
     Eigenvalues ---    0.05450   0.05484   0.05519   0.05533   0.05823
     Eigenvalues ---    0.06415   0.06881   0.06905   0.07066   0.07480
     Eigenvalues ---    0.07490   0.07529   0.07571   0.07673   0.07996
     Eigenvalues ---    0.08339   0.08558   0.08775   0.08991   0.09316
     Eigenvalues ---    0.09397   0.09424   0.09643   0.09725   0.09993
     Eigenvalues ---    0.10291   0.10719   0.11167   0.12149   0.12384
     Eigenvalues ---    0.12513   0.12838   0.12868   0.13056   0.13293
     Eigenvalues ---    0.13353   0.13470   0.14054   0.14314   0.14798
     Eigenvalues ---    0.15323   0.15719   0.15915   0.15944   0.15975
     Eigenvalues ---    0.15980   0.15986   0.15990   0.15993   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16009
     Eigenvalues ---    0.16054   0.16121   0.16179   0.16793   0.19595
     Eigenvalues ---    0.19989   0.20659   0.21439   0.21642   0.21710
     Eigenvalues ---    0.21901   0.21981   0.22222   0.22461   0.22609
     Eigenvalues ---    0.22754   0.22805   0.23449   0.23544   0.23784
     Eigenvalues ---    0.23921   0.24577   0.24877   0.24933   0.24992
     Eigenvalues ---    0.24996   0.26961   0.27714   0.28006   0.28076
     Eigenvalues ---    0.28117   0.28205   0.28351   0.28505   0.29514
     Eigenvalues ---    0.29973   0.30713   0.31398   0.31635   0.32867
     Eigenvalues ---    0.33581   0.33630   0.33665   0.33672   0.33752
     Eigenvalues ---    0.33756   0.33760   0.33855   0.33903   0.33977
     Eigenvalues ---    0.33990   0.34029   0.34043   0.34056   0.34069
     Eigenvalues ---    0.34093   0.34109   0.34155   0.34166   0.34170
     Eigenvalues ---    0.34286   0.34286   0.34288   0.34301   0.34346
     Eigenvalues ---    0.34623   0.34656   0.35076   0.36240   0.36303
     Eigenvalues ---    0.36315   0.36349   0.36885   0.37174   0.37223
     Eigenvalues ---    0.37230   0.37232   0.37265   0.37598   0.38409
     Eigenvalues ---    0.39162   0.39652   0.42359   0.42578   0.45160
     Eigenvalues ---    0.45239   0.45471   0.45581   0.45603   0.45622
     Eigenvalues ---    0.47567   0.48673   0.48776   0.49033   0.49249
     Eigenvalues ---    0.49405   0.54885   0.55332   0.55729   0.56617
     Eigenvalues ---    0.70780   0.71378   0.72193   0.751571000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-6.70821720D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15851   -0.15851
 Iteration  1 RMS(Cart)=  0.37317388 RMS(Int)=  0.02600053
 Iteration  2 RMS(Cart)=  0.06139281 RMS(Int)=  0.00157904
 Iteration  3 RMS(Cart)=  0.00235248 RMS(Int)=  0.00063825
 Iteration  4 RMS(Cart)=  0.00000367 RMS(Int)=  0.00063825
 New curvilinear step failed, DQL= 1.74D-05 SP=-6.31D-05.
 ITry= 1 IFail=1 DXMaxC= 2.46D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.35163329 RMS(Int)=  0.02051163
 Iteration  2 RMS(Cart)=  0.04508419 RMS(Int)=  0.00110758
 Iteration  3 RMS(Cart)=  0.00147001 RMS(Int)=  0.00051599
 Iteration  4 RMS(Cart)=  0.00000083 RMS(Int)=  0.00051599
 ITry= 2 IFail=0 DXMaxC= 2.23D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686  -0.00061   0.00000   0.00000   0.00000  -9.63686
    Y1       -2.07506   0.00007   0.00000   0.00000   0.00000  -2.07506
    Z1       -0.32601   0.00048   0.00000   0.00000   0.00000  -0.32601
    X7       -3.78568  -0.00001   0.00000   0.00000   0.00000  -3.78568
    Y7       -8.02400   0.00028   0.00000   0.00000   0.00000  -8.02400
    Z7        5.71706  -0.00036   0.00000   0.00000   0.00000   5.71706
   X14        9.40213   0.00024   0.00000   0.00000   0.00000   9.40213
   Y14       -7.00579   0.00007   0.00000   0.00000   0.00000  -7.00579
   Z14       -2.60756   0.00008   0.00000   0.00000   0.00000  -2.60756
    R1        2.91604   0.00039  -0.00037  -0.00007  -0.00033   2.91571
    R2        2.07544  -0.00033  -0.00015  -0.00216  -0.00223   2.07321
    R3        2.07898  -0.00015   0.00001  -0.00029  -0.00003   2.07895
    R4        2.07515  -0.00015   0.00001   0.00008  -0.00006   2.07508
    R5        2.92413  -0.00029  -0.00012  -0.00139  -0.00122   2.92291
    R6        2.07797   0.00000   0.00000   0.00015   0.00014   2.07811
    R7        2.07297  -0.00012  -0.00003  -0.00022  -0.00023   2.07274
    R8        2.88894   0.00040  -0.00020   0.00130   0.00085   2.88979
    R9        2.07167   0.00019   0.00004   0.00105   0.00099   2.07266
   R10        2.07902   0.00003   0.00009   0.00089   0.00090   2.07992
   R11        2.41719  -0.00208  -0.00040  -0.00493  -0.00522   2.41197
   R12        2.51614   0.00157   0.00062   0.00595   0.00615   2.52228
   R13        4.00758   0.00032   0.00237   0.01946   0.01952   4.02711
   R14        2.63120   0.00126  -0.00059   0.00592   0.00503   2.63623
   R15        2.91711  -0.00034   0.00031  -0.00010   0.00015   2.91726
   R16        2.07164   0.00004   0.00002   0.00060   0.00059   2.07223
   R17        2.07051  -0.00004   0.00002   0.00015   0.00081   2.07132
   R18        2.07353  -0.00003   0.00003   0.00039  -0.00026   2.07328
   R19        2.84606   0.00022   0.00024   0.00214   0.00153   2.84759
   R20        2.07927   0.00007  -0.00002   0.00057   0.00049   2.07977
   R21        2.08009   0.00002   0.00000   0.00051   0.00046   2.08056
   R22        2.62012   0.00049   0.00036   0.00412   0.00318   2.62330
   R23        2.65782  -0.00039  -0.00009  -0.00158  -0.00138   2.65643
   R24        2.65171   0.00096   0.00010   0.00377   0.00274   2.65445
   R25        2.03435   0.00000  -0.00003   0.00012   0.00007   2.03442
   R26        2.59721  -0.00079   0.00002  -0.00245  -0.00186   2.59535
   R27        1.91272  -0.00001   0.00004   0.00049   0.00048   1.91320
   R28        2.53137  -0.00028  -0.00002  -0.00036  -0.00025   2.53112
   R29        2.03620  -0.00004   0.00007   0.00029   0.00033   2.03653
   R30        4.03190  -0.00008  -0.00321  -0.01745  -0.01952   4.01238
   R31        2.91529   0.00035  -0.00032   0.00138   0.00154   2.91683
   R32        2.07294  -0.00009   0.00004  -0.00006  -0.00051   2.07243
   R33        2.07271  -0.00013   0.00009   0.00063   0.00043   2.07314
   R34        2.07018   0.00004   0.00002   0.00049   0.00085   2.07103
   R35        2.84429   0.00043  -0.00050  -0.00051  -0.00134   2.84296
   R36        2.07923  -0.00003  -0.00002  -0.00008  -0.00008   2.07915
   R37        2.07997  -0.00017   0.00018   0.00084   0.00094   2.08091
   R38        2.62278  -0.00003  -0.00056  -0.00367  -0.00488   2.61790
   R39        2.65621   0.00024  -0.00003   0.00129   0.00142   2.65763
   R40        2.65278  -0.00054   0.00011  -0.00104  -0.00149   2.65130
   R41        2.03616  -0.00024   0.00008  -0.00028  -0.00018   2.03599
   R42        2.60014   0.00033  -0.00020   0.00051   0.00081   2.60095
   R43        1.91315  -0.00004  -0.00004  -0.00023  -0.00025   1.91290
   R44        2.52867  -0.00025   0.00000  -0.00029  -0.00019   2.52848
   R45        2.03589   0.00000  -0.00005  -0.00050  -0.00050   2.03539
   R46        4.04298  -0.00051   0.00031  -0.00356  -0.00348   4.03950
   R47        1.86153   0.00014   0.00002   0.00078   0.00079   1.86232
   R48        2.06073   0.00026   0.00110   0.00877   0.00925   2.06998
   R49        3.81620   0.00280   0.00034   0.02273   0.02077   3.83697
   R50        2.39822   0.00006   0.00021   0.00168   0.00175   2.39996
   R51        2.58098  -0.00062  -0.00005  -0.00158  -0.00147   2.57952
   R52        2.86740   0.00004   0.00009   0.00136   0.00132   2.86872
   R53        4.26146  -0.00023   0.00256   0.02030   0.02081   4.28228
   R54        2.77471   0.00001  -0.00015  -0.00159  -0.00160   2.77311
   R55        1.91447  -0.00002   0.00004   0.00032   0.00033   1.91480
   R56        2.90107  -0.00002  -0.00011  -0.00121  -0.00116   2.89991
   R57        2.07514  -0.00011  -0.00008  -0.00037  -0.00041   2.07473
   R58        2.06929  -0.00014   0.00010   0.00010   0.00018   2.06948
   R59        2.41638   0.00015   0.00001   0.00006   0.00009   2.41647
   R60        2.54561   0.00023   0.00005   0.00092   0.00088   2.54649
   R61        4.23499   0.00334   0.00467   0.06005   0.05868   4.29367
   R62        1.91831  -0.00013   0.00005   0.00010   0.00014   1.91844
   R63        2.78994   0.00033  -0.00007   0.00071   0.00057   2.79051
   R64        2.06868   0.00009   0.00000  -0.00003  -0.00002   2.06865
   R65        2.06356   0.00002   0.00001   0.00020   0.00019   2.06375
   R66        2.07240  -0.00030   0.00009   0.00012   0.00019   2.07259
   R67        2.07212  -0.00005   0.00002   0.00016   0.00016   2.07229
   R68        2.06833   0.00003   0.00002   0.00040   0.00037   2.06871
   R69        2.06877  -0.00001   0.00001   0.00006   0.00006   2.06884
   R70        4.08868   0.00081  -0.00394  -0.00218  -0.00590   4.08278
   R71        2.08171  -0.00058   0.00081   0.01289   0.01242   2.09413
   R72        2.07140   0.00020   0.00017   0.00524   0.00490   2.07630
   R73        2.91699   0.00110  -0.00167   0.00574   0.00349   2.92048
   R74        2.93896   0.00116  -0.00069   0.00907   0.00748   2.94644
   R75        2.07593  -0.00033   0.00033   0.00452   0.00440   2.08033
   R76        2.08049  -0.00029   0.00034   0.00668   0.00635   2.08684
   R77        2.88555  -0.00281  -0.00037  -0.00470  -0.00460   2.88094
   R78        2.40054  -0.00364  -0.00013  -0.01498  -0.01361   2.38694
   R79        2.59072  -0.00586   0.00041  -0.01760  -0.01543   2.57530
   R80        1.90711   0.00088   0.00027   0.00954   0.00886   1.91597
   R81        1.91630  -0.00079   0.00060   0.01001   0.00960   1.92590
   R82        2.07416   0.00011   0.00039   0.01134   0.01060   2.08477
   R83        2.07044  -0.00009   0.00032   0.01057   0.00984   2.08028
   R84        2.07709   0.00048   0.00037   0.01045   0.00979   2.08688
    A1        1.92951  -0.00021  -0.00005  -0.00225  -0.00203   1.92748
    A2        1.93636   0.00030  -0.00030   0.00177   0.00114   1.93750
    A3        1.93636  -0.00002   0.00024   0.00053   0.00076   1.93712
    A4        1.89177   0.00014   0.00021   0.00416   0.00390   1.89566
    A5        1.88491  -0.00003  -0.00011  -0.00266  -0.00233   1.88258
    A6        1.88319  -0.00018   0.00002  -0.00156  -0.00144   1.88175
    A7        1.97646   0.00039   0.00027   0.00478   0.00491   1.98137
    A8        1.90841   0.00008   0.00000   0.00209   0.00191   1.91032
    A9        1.90935  -0.00004  -0.00048  -0.00197  -0.00250   1.90686
   A10        1.89871  -0.00024  -0.00004  -0.00296  -0.00280   1.89591
   A11        1.89373  -0.00028   0.00032  -0.00174  -0.00132   1.89241
   A12        1.87443   0.00008  -0.00009  -0.00049  -0.00048   1.87394
   A13        1.96431   0.00018   0.00036   0.00695   0.00616   1.97047
   A14        1.94289   0.00000   0.00083   0.00542   0.00596   1.94884
   A15        1.89651   0.00002  -0.00045  -0.00361  -0.00373   1.89278
   A16        1.90149  -0.00001  -0.00018  -0.00052  -0.00064   1.90085
   A17        1.87544  -0.00006  -0.00034  -0.00363  -0.00339   1.87205
   A18        1.88014  -0.00015  -0.00029  -0.00549  -0.00528   1.87486
   A19        2.09863   0.00065  -0.00069  -0.00082  -0.00174   2.09689
   A20        2.04471  -0.00048   0.00083   0.00204   0.00333   2.04804
   A21        2.13984  -0.00016  -0.00014  -0.00119  -0.00160   2.13824
   A22        1.82845  -0.00015   0.00071   0.00013   0.00005   1.82850
   A23        1.82622   0.00145  -0.00013   0.01321   0.01137   1.83759
   A24        1.93837   0.00004  -0.00005   0.00012   0.00007   1.93844
   A25        1.92532  -0.00037   0.00025  -0.00224  -0.00210   1.92322
   A26        1.93997   0.00015  -0.00022   0.00055   0.00066   1.94062
   A27        1.88536   0.00013  -0.00007   0.00034  -0.00023   1.88514
   A28        1.89172  -0.00005   0.00018   0.00108   0.00156   1.89328
   A29        1.88118   0.00011  -0.00009   0.00020   0.00008   1.88125
   A30        1.96845   0.00134  -0.00006   0.00793   0.00545   1.97390
   A31        1.90252  -0.00037  -0.00025  -0.00250  -0.00168   1.90085
   A32        1.90786  -0.00029  -0.00003  -0.00127  -0.00096   1.90690
   A33        1.90824  -0.00049   0.00025  -0.00239  -0.00149   1.90674
   A34        1.91599  -0.00046   0.00009  -0.00233  -0.00157   1.91442
   A35        1.85743   0.00021   0.00001   0.00012  -0.00006   1.85737
   A36        2.31112   0.00165  -0.00085   0.00480   0.00199   2.31311
   A37        2.14489  -0.00171   0.00097  -0.00490  -0.00210   2.14279
   A38        1.82703   0.00006  -0.00011   0.00007   0.00008   1.82711
   A39        1.91735  -0.00053  -0.00007  -0.00277  -0.00233   1.91502
   A40        2.25474   0.00039   0.00009   0.00306   0.00272   2.25746
   A41        2.11055   0.00013  -0.00003  -0.00006  -0.00020   2.11035
   A42        1.90010   0.00030   0.00018   0.00198   0.00168   1.90178
   A43        2.18824  -0.00003   0.00006   0.00093   0.00102   2.18926
   A44        2.19445  -0.00027  -0.00024  -0.00264  -0.00250   2.19195
   A45        1.91570   0.00027  -0.00007   0.00021  -0.00018   1.91553
   A46        2.18124  -0.00015  -0.00012  -0.00103  -0.00090   2.18034
   A47        2.18554  -0.00012   0.00019   0.00106   0.00128   2.18682
   A48        1.86455  -0.00010   0.00007   0.00061   0.00077   1.86533
   A49        2.17043   0.00063  -0.00196  -0.00436  -0.00722   2.16321
   A50        2.22121  -0.00054   0.00204   0.00548   0.00820   2.22941
   A51        1.94109   0.00007  -0.00016  -0.00009  -0.00016   1.94093
   A52        1.94506  -0.00023   0.00019  -0.00091  -0.00071   1.94435
   A53        1.92068   0.00048  -0.00010   0.00357   0.00270   1.92338
   A54        1.88856   0.00006  -0.00016  -0.00082  -0.00043   1.88813
   A55        1.87931  -0.00025   0.00023  -0.00089  -0.00051   1.87880
   A56        1.88701  -0.00014   0.00002  -0.00096  -0.00096   1.88605
   A57        1.97027  -0.00052  -0.00066  -0.00618  -0.00748   1.96279
   A58        1.90987  -0.00010   0.00034  -0.00098  -0.00002   1.90985
   A59        1.90275   0.00026   0.00022   0.00376   0.00388   1.90664
   A60        1.91128   0.00026   0.00029   0.00219   0.00258   1.91385
   A61        1.91014   0.00025  -0.00020   0.00300   0.00284   1.91298
   A62        1.85601  -0.00013   0.00005  -0.00151  -0.00144   1.85457
   A63        2.31415  -0.00053   0.00031  -0.00160  -0.00263   2.31152
   A64        2.14129   0.00085  -0.00044   0.00326   0.00399   2.14528
   A65        1.82758  -0.00031   0.00011  -0.00169  -0.00142   1.82616
   A66        1.91634   0.00030   0.00000   0.00212   0.00233   1.91866
   A67        2.25069  -0.00013  -0.00016  -0.00160  -0.00183   2.24886
   A68        2.11615  -0.00016   0.00016  -0.00048  -0.00050   2.11566
   A69        1.89933   0.00002   0.00000   0.00128   0.00097   1.90030
   A70        2.19071  -0.00006  -0.00003  -0.00115  -0.00100   2.18971
   A71        2.19303   0.00004   0.00001   0.00005   0.00012   2.19315
   A72        1.91651  -0.00017  -0.00007  -0.00195  -0.00222   1.91429
   A73        2.18748   0.00017   0.00024   0.00301   0.00312   2.19061
   A74        2.17909  -0.00001  -0.00018  -0.00123  -0.00112   2.17797
   A75        1.86501   0.00016  -0.00004   0.00026   0.00034   1.86536
   A76        2.21125  -0.00034   0.00022  -0.00331  -0.00543   2.20582
   A77        2.19873   0.00017   0.00038   0.00643   0.00825   2.20698
   A78        1.76235  -0.00057   0.00041  -0.00103  -0.00187   1.76047
   A79        2.19026  -0.00134  -0.00007  -0.01410  -0.01429   2.17597
   A80        2.09248   0.00148  -0.00606  -0.03464  -0.03796   2.05452
   A81        2.10225   0.00191  -0.00122   0.00592   0.00457   2.10682
   A82        2.13525   0.00068   0.00038   0.00138   0.00154   2.13679
   A83        2.10897  -0.00043  -0.00024  -0.00108  -0.00118   2.10779
   A84        2.03880  -0.00025  -0.00015  -0.00043  -0.00050   2.03830
   A85        2.34925   0.00037  -0.00076   0.00158   0.00054   2.34979
   A86        2.15844   0.00090  -0.00028  -0.00439  -0.00434   2.15410
   A87        2.06379  -0.00052   0.00009   0.00151   0.00150   2.06528
   A88        2.05957  -0.00036   0.00013   0.00316   0.00303   2.06261
   A89        1.98005  -0.00052   0.00012  -0.00488  -0.00433   1.97573
   A90        1.90948   0.00070  -0.00084  -0.00299  -0.00357   1.90591
   A91        1.89638  -0.00038   0.00076   0.00428   0.00466   1.90104
   A92        1.82082  -0.00005  -0.00078  -0.00075  -0.00146   1.81936
   A93        1.95088   0.00035   0.00069   0.00373   0.00405   1.95493
   A94        1.90389  -0.00005  -0.00005   0.00034   0.00026   1.90415
   A95        2.09247  -0.00030  -0.00001  -0.00168  -0.00169   2.09078
   A96        2.04044   0.00016  -0.00005   0.00008  -0.00008   2.04036
   A97        2.14849   0.00016   0.00034   0.00303   0.00297   2.15146
   A98        2.07992   0.00131  -0.00349  -0.01868  -0.02036   2.05956
   A99        2.06413  -0.00042   0.00031   0.00310   0.00304   2.06717
   A100       2.15644   0.00070  -0.00057  -0.00050  -0.00108   2.15536
   A101       2.03785  -0.00012   0.00006   0.00250   0.00225   2.04010
   A102       1.91203  -0.00029   0.00006  -0.00113  -0.00096   1.91108
   A103       1.89451  -0.00017   0.00024  -0.00018   0.00007   1.89458
   A104       1.89884   0.00012  -0.00025   0.00245   0.00195   1.90079
   A105       1.91157   0.00004   0.00003  -0.00036  -0.00030   1.91127
   A106       1.93687   0.00023   0.00012   0.00073   0.00077   1.93764
   A107       1.90948   0.00006  -0.00019  -0.00150  -0.00154   1.90794
   A108       1.90366  -0.00006   0.00004  -0.00026  -0.00020   1.90346
   A109       1.90540   0.00008  -0.00011  -0.00002  -0.00013   1.90528
   A110       1.97707  -0.00006   0.00007   0.00012   0.00017   1.97725
   A111       1.87595  -0.00002  -0.00006  -0.00040  -0.00043   1.87552
   A112       1.89341   0.00005   0.00007   0.00048   0.00050   1.89391
   A113       1.90570   0.00001  -0.00001   0.00006   0.00004   1.90575
   A114       1.73219   0.00060   0.00146   0.00793   0.00721   1.73941
   A115       1.64057  -0.00154   0.00314   0.01864   0.02011   1.66067
   A116       1.54310  -0.00072   0.00118  -0.00653  -0.00429   1.53881
   A117       1.61094   0.00104   0.00024   0.01973   0.01760   1.62853
   A118       1.55543   0.00064   0.00158   0.00716   0.00825   1.56368
   A119       1.48610  -0.00181  -0.00039  -0.01361  -0.01168   1.47441
   A120       1.55910  -0.00191  -0.00049  -0.02107  -0.01977   1.53933
   A121       1.67216  -0.00067   0.00175   0.00321   0.00445   1.67661
   A122       1.43817   0.00286  -0.00370  -0.00973  -0.01206   1.42611
   A123       1.49394   0.00189  -0.00319   0.00751   0.00347   1.49741
   A124       1.45860  -0.00070  -0.00065  -0.00965  -0.00937   1.44922
   A125       1.67253   0.00044  -0.00084  -0.00280  -0.00342   1.66911
   A126       1.82349   0.00080  -0.00009   0.01393   0.01245   1.83594
   A127       1.91818  -0.00083  -0.00054  -0.00686  -0.00682   1.91136
   A128       1.91935  -0.00001   0.00054   0.00886   0.00851   1.92787
   A129       1.87178  -0.00047  -0.00043  -0.01240  -0.01158   1.86020
   A130       1.91111  -0.00093  -0.00022  -0.01640  -0.01493   1.89618
   A131       2.01008   0.00137   0.00065   0.01239   0.01178   2.02186
   A132       1.95572  -0.00044   0.00140  -0.00063   0.00058   1.95630
   A133       1.92041  -0.00110   0.00049  -0.00005   0.00047   1.92088
   A134       2.05478   0.00086  -0.00244  -0.00905  -0.01069   2.04408
   A135       1.82055   0.00110  -0.00071   0.01145   0.00968   1.83023
   A136       1.84655  -0.00096   0.00015  -0.02021  -0.01815   1.82839
   A137       1.84848   0.00067   0.00126   0.02170   0.02085   1.86933
   A138       2.67721  -0.00153   0.00411   0.01138   0.01434   2.69155
   A139       2.09194   0.00118   0.00111   0.01666   0.01175   2.10369
   A140       2.07302   0.00179  -0.00013  -0.00202  -0.00615   2.06686
   A141       2.11799  -0.00295  -0.00099  -0.01071  -0.01472   2.10327
   A142       2.11025   0.00091  -0.00228  -0.01258  -0.01419   2.09606
   A143       2.07945  -0.00021   0.00174   0.00376   0.00455   2.08400
   A144       2.09144  -0.00072   0.00055   0.00462   0.00412   2.09556
   A145       1.94342  -0.00005  -0.00028  -0.00095  -0.00115   1.94227
   A146       1.94176  -0.00038   0.00032   0.00044   0.00072   1.94248
   A147       1.96959   0.00057   0.00029   0.00500   0.00478   1.97437
   A148       1.86976   0.00019  -0.00006  -0.00252  -0.00233   1.86743
   A149       1.87345   0.00008   0.00030   0.00991   0.00919   1.88264
   A150       1.86056  -0.00043  -0.00060  -0.01237  -0.01173   1.84883
   A151       2.90214  -0.00239   0.00080  -0.01211  -0.01071   2.89143
   A152       3.21829  -0.00121   0.00107  -0.00568  -0.00447   3.21382
   A153       3.37276  -0.00094   0.00460   0.02658   0.02732   3.40008
   A154       3.15403   0.00032   0.00142   0.01320   0.01331   3.16734
   A155       3.13094  -0.00057   0.00428   0.00061   0.00445   3.13540
   A156       3.28347   0.00139  -0.00063   0.01581   0.01323   3.29670
   A157       3.22121  -0.00017   0.00348   0.00833   0.01111   3.23232
   A158       3.16700   0.00123  -0.00133   0.01190   0.00940   3.17640
    D1        1.07486   0.00013   0.00044   0.02278   0.02073   1.09559
    D2       -3.08803   0.00014   0.00058   0.02371   0.02184  -3.06619
    D3       -1.03974   0.00026   0.00020   0.02319   0.02092  -1.01882
    D4       -1.02449  -0.00010   0.00041   0.01788   0.01643  -1.00806
    D5        1.09580  -0.00009   0.00054   0.01881   0.01755   1.11335
    D6       -3.13909   0.00003   0.00016   0.01829   0.01662  -3.12247
    D7       -3.11758  -0.00006   0.00043   0.01831   0.01698  -3.10060
    D8       -0.99729  -0.00005   0.00056   0.01925   0.01810  -0.97919
    D9        1.05100   0.00007   0.00018   0.01873   0.01717   1.06817
   D10       -1.10651   0.00002  -0.00364  -0.05758  -0.05527  -1.16178
   D11        1.03404   0.00014  -0.00301  -0.04916  -0.04707   0.98697
   D12        3.10178  -0.00003  -0.00314  -0.05495  -0.05236   3.04942
   D13        3.05094  -0.00017  -0.00380  -0.06131  -0.05897   2.99196
   D14       -1.09170  -0.00005  -0.00316  -0.05289  -0.05077  -1.14247
   D15        0.97605  -0.00022  -0.00330  -0.05867  -0.05606   0.91999
   D16        1.01687   0.00002  -0.00385  -0.05817  -0.05616   0.96071
   D17       -3.12576   0.00014  -0.00321  -0.04975  -0.04796   3.10947
   D18       -1.05802  -0.00003  -0.00335  -0.05554  -0.05325  -1.11127
   D19       -0.79457   0.00037   0.00629   0.09349   0.09074  -0.70383
   D20        2.34375   0.00025   0.00707   0.10227   0.09928   2.44303
   D21       -2.95821   0.00025   0.00511   0.08208   0.07921  -2.87901
   D22        0.18010   0.00013   0.00589   0.09086   0.08775   0.26785
   D23        1.29260   0.00046   0.00572   0.09079   0.08757   1.38017
   D24       -1.85227   0.00034   0.00650   0.09957   0.09611  -1.75616
   D25        3.03080   0.00051   0.00505   0.05544   0.05446   3.08526
   D26       -0.10733   0.00064   0.00422   0.04616   0.04545  -0.06188
   D27       -3.03997  -0.00090  -0.00350  -0.07462  -0.07070  -3.11068
   D28        0.09826  -0.00102  -0.00270  -0.06562  -0.06194   0.03632
   D29        0.06658   0.00034  -0.00099   0.03224   0.02841   0.09499
   D30       -0.03934   0.00086   0.00307   0.07341   0.06916   0.02982
   D31        2.39038  -0.00141  -0.00114   0.01424   0.01157   2.40196
   D32       -1.04457   0.00000   0.00012  -0.00167  -0.00205  -1.04662
   D33        1.07833   0.00000   0.00022  -0.00122  -0.00152   1.07681
   D34        3.10202  -0.00012   0.00007  -0.00318  -0.00306   3.09896
   D35       -3.13444   0.00005   0.00008  -0.00071  -0.00044  -3.13488
   D36       -1.01155   0.00005   0.00018  -0.00026   0.00010  -1.01145
   D37        1.01214  -0.00007   0.00003  -0.00221  -0.00145   1.01070
   D38        1.06307   0.00006   0.00017   0.00015   0.00042   1.06349
   D39       -3.09721   0.00006   0.00027   0.00060   0.00095  -3.09626
   D40       -1.07352  -0.00006   0.00012  -0.00135  -0.00059  -1.07411
   D41       -0.08024  -0.00008  -0.00022  -0.00140  -0.00106  -0.08130
   D42        3.04030  -0.00016   0.00009  -0.00422  -0.00313   3.03717
   D43       -2.19991  -0.00015  -0.00004  -0.00181  -0.00150  -2.20141
   D44        0.92063  -0.00023   0.00027  -0.00463  -0.00358   0.91706
   D45        2.05179   0.00014  -0.00024   0.00075   0.00032   2.05211
   D46       -1.11086   0.00006   0.00007  -0.00208  -0.00175  -1.11261
   D47        3.11629  -0.00001  -0.00030   0.00867   0.00794   3.12423
   D48        0.01072   0.00001   0.00013   0.00122   0.00124   0.01196
   D49       -0.00703   0.00009  -0.00058   0.01118   0.00977   0.00274
   D50       -3.11260   0.00010  -0.00015   0.00373   0.00307  -3.10953
   D51       -3.11688   0.00000   0.00016  -0.00766  -0.00711  -3.12399
   D52       -0.00434   0.00004   0.00020   0.00172   0.00162  -0.00272
   D53        0.00865  -0.00004   0.00038  -0.00974  -0.00866  -0.00001
   D54        3.12118   0.00000   0.00042  -0.00036   0.00007   3.12125
   D55        0.00285  -0.00010   0.00057  -0.00859  -0.00738  -0.00453
   D56       -2.90628   0.00004  -0.00044  -0.01684  -0.01624  -2.92252
   D57        3.11190  -0.00011   0.00019  -0.00177  -0.00126   3.11064
   D58        0.20277   0.00003  -0.00083  -0.01002  -0.01013   0.19265
   D59       -0.00730  -0.00002  -0.00004   0.00482   0.00444  -0.00286
   D60        3.09558   0.00010   0.00010   0.01134   0.01047   3.10606
   D61       -3.11970  -0.00007  -0.00008  -0.00468  -0.00438  -3.12408
   D62       -0.01682   0.00005   0.00005   0.00184   0.00165  -0.01517
   D63        0.00276   0.00007  -0.00032   0.00219   0.00171   0.00447
   D64        2.90304   0.00013   0.00001   0.00901   0.00827   2.91131
   D65       -3.10000  -0.00005  -0.00045  -0.00429  -0.00429  -3.10429
   D66       -0.19973   0.00001  -0.00012   0.00253   0.00227  -0.19746
   D67       -2.00457   0.00033   0.00439  -0.01081  -0.00461  -2.00919
   D68        1.05740   0.00050   0.00092  -0.01914  -0.01572   1.04168
   D69        2.72790  -0.00018   0.00265  -0.01675  -0.01202   2.71588
   D70       -0.43910  -0.00141   0.00399  -0.02866  -0.02142  -0.46052
   D71        1.41777   0.00039   0.00360  -0.01971  -0.01372   1.40405
   D72       -1.80343   0.00057   0.00013  -0.02804  -0.02483  -1.82827
   D73       -0.13294  -0.00012   0.00186  -0.02565  -0.02114  -0.15407
   D74        2.98325  -0.00135   0.00320  -0.03755  -0.03054   2.95271
   D75       -1.05705  -0.00007   0.00032  -0.00759  -0.00670  -1.06375
   D76        3.09289   0.00003   0.00016  -0.00547  -0.00490   3.08799
   D77        1.06965   0.00009  -0.00022  -0.00523  -0.00534   1.06431
   D78        1.05191  -0.00010   0.00013  -0.00932  -0.00784   1.04407
   D79       -1.08134  -0.00001  -0.00003  -0.00720  -0.00604  -1.08738
   D80       -3.10457   0.00005  -0.00041  -0.00696  -0.00648  -3.11106
   D81       -3.13808  -0.00011   0.00021  -0.00875  -0.00771   3.13739
   D82        1.01186  -0.00001   0.00005  -0.00663  -0.00592   1.00594
   D83       -1.01137   0.00005  -0.00033  -0.00638  -0.00636  -1.01773
   D84        0.29014   0.00012  -0.00181  -0.01277  -0.01351   0.27663
   D85       -2.87370   0.00022  -0.00379  -0.01519  -0.01766  -2.89136
   D86        2.42259  -0.00018  -0.00161  -0.01668  -0.01678   2.40581
   D87       -0.74125  -0.00008  -0.00360  -0.01910  -0.02094  -0.76218
   D88       -1.83240  -0.00004  -0.00150  -0.01554  -0.01543  -1.84783
   D89        1.28695   0.00006  -0.00348  -0.01796  -0.01958   1.26737
   D90        3.11895   0.00045  -0.00261   0.00508   0.00200   3.12095
   D91       -0.01784   0.00004  -0.00140  -0.00489  -0.00577  -0.02361
   D92       -0.00328   0.00035  -0.00089   0.00713   0.00554   0.00226
   D93       -3.14007  -0.00006   0.00032  -0.00283  -0.00223   3.14089
   D94       -3.12152  -0.00048   0.00271  -0.00494  -0.00170  -3.12322
   D95        0.00430  -0.00001   0.00156   0.00697   0.00786   0.01216
   D96        0.00314  -0.00041   0.00121  -0.00680  -0.00490  -0.00176
   D97        3.12896   0.00006   0.00006   0.00511   0.00466   3.13362
   D98        0.00224  -0.00017   0.00024  -0.00489  -0.00419  -0.00195
   D99        3.01254  -0.00022   0.00428   0.02262   0.02468   3.03722
   D100       3.13947   0.00020  -0.00086   0.00417   0.00288  -3.14084
   D101      -0.13342   0.00016   0.00318   0.03169   0.03175  -0.10167
   D102      -0.00188   0.00032  -0.00112   0.00406   0.00251   0.00063
   D103      -3.12865   0.00050  -0.00066   0.01612   0.01389  -3.11476
   D104      -3.12768  -0.00015   0.00003  -0.00786  -0.00706  -3.13474
   D105       0.02874   0.00003   0.00049   0.00420   0.00432   0.03306
   D106      -0.00020  -0.00009   0.00054   0.00046   0.00098   0.00078
   D107      -3.01171   0.00000  -0.00344  -0.02587  -0.02659  -3.03830
   D108       3.12666  -0.00027   0.00009  -0.01148  -0.01026   3.11640
   D109       0.11514  -0.00018  -0.00390  -0.03781  -0.03783   0.07732
   D110       0.31558   0.00109   0.00585   0.20638   0.19112   0.50669
   D111       1.85580   0.00045   0.00726   0.20077   0.18803   2.04383
   D112      -2.96789  -0.00030   0.00648   0.19057   0.17788  -2.79001
   D113      -1.29398   0.00035   0.00569   0.18986   0.17665  -1.11733
   D114      -2.98146   0.00103   0.01060   0.23832   0.22463  -2.75684
   D115      -1.44124   0.00039   0.01201   0.23270   0.22154  -1.21970
   D116       0.01825  -0.00036   0.01123   0.22250   0.21139   0.22964
   D117       1.69216   0.00029   0.01044   0.22179   0.21016   1.90232
   D118      -0.00618  -0.00027  -0.00365  -0.05591  -0.05410  -0.06027
   D119      -2.44301  -0.00047   0.00630   0.01950   0.02436  -2.41864
   D120       0.01914  -0.00035  -0.00285  -0.00739  -0.00862   0.01052
   D121      -1.53086   0.00058  -0.00443  -0.00290  -0.00670  -1.53756
   D122      -2.97420   0.00085  -0.00312   0.00854   0.00502  -2.96919
   D123       1.62491   0.00094  -0.00299   0.01155   0.00790   1.63281
   D124      -2.29887   0.00044   0.00609   0.06704   0.06681  -2.23206
   D125       2.43432   0.00137   0.00450   0.07153   0.06873   2.50305
   D126       0.99098   0.00164   0.00581   0.08297   0.08045   1.07142
   D127      -0.69310   0.00173   0.00594   0.08598   0.08333  -0.60977
   D128       0.78716  -0.00103  -0.00095  -0.01047  -0.01050   0.77665
   D129      -2.37477  -0.00074  -0.00109  -0.01814  -0.01754  -2.39231
   D130       0.09339  -0.00003   0.00147  -0.00993  -0.00751   0.08588
   D131      -3.10600   0.00036   0.00031  -0.00395  -0.00326  -3.10926
   D132      -3.02864  -0.00030   0.00161  -0.00254  -0.00073  -3.02937
   D133       0.05516   0.00008   0.00045   0.00345   0.00352   0.05868
   D134      -1.15646  -0.00014   0.00058   0.00780   0.00758  -1.14888
   D135       0.88868  -0.00015   0.00046   0.00715   0.00689   0.89557
   D136       3.01618  -0.00012   0.00041   0.00730   0.00697   3.02315
   D137       1.96588   0.00015   0.00045   0.00055   0.00096   1.96684
   D138      -2.27216   0.00014   0.00033  -0.00009   0.00026  -2.27190
   D139      -0.14466   0.00017   0.00028   0.00006   0.00034  -0.14432
   D140       3.13116  -0.00024   0.00190   0.02111   0.02027  -3.13176
   D141       1.39845  -0.00083   0.00053   0.01326   0.01324   1.41169
   D142      -1.51390  -0.00185   0.00513   0.03913   0.03995  -1.47395
   D143      -0.08884   0.00106   0.00109   0.02771   0.02596  -0.06287
   D144       0.54391  -0.00011  -0.01230   0.00635  -0.00644   0.53747
   D145      -1.40510   0.00030  -0.00109  -0.01426  -0.01391  -1.41900
   D146       0.61989   0.00039  -0.00255  -0.02009  -0.02063   0.59926
   D147       2.69682   0.00051  -0.00265  -0.01890  -0.01965   2.67717
   D148       1.79416  -0.00008   0.00007  -0.02017  -0.01810   1.77606
   D149      -2.46404   0.00001  -0.00139  -0.02601  -0.02482  -2.48886
   D150      -0.38711   0.00013  -0.00149  -0.02481  -0.02384  -0.41095
   D151       0.73806   0.00079  -0.00439   0.01927   0.01291   0.75098
   D152      -2.46575   0.00110  -0.00036   0.04435   0.03948  -2.42627
   D153      -1.33857   0.00024  -0.00293   0.02597   0.02044  -1.31813
   D154       1.74081   0.00056   0.00110   0.05105   0.04701   1.78781
   D155       2.88972   0.00016  -0.00276   0.02415   0.01897   2.90868
   D156      -0.31409   0.00047   0.00127   0.04923   0.04553  -0.26856
   D157       0.93865  -0.00144   0.00546  -0.00541   0.00049   0.93914
   D158      -2.13671  -0.00177   0.00119  -0.03199  -0.02771  -2.16443
   D159      -0.01807  -0.00063  -0.00131  -0.01535  -0.01514  -0.03321
   D160      -2.91440  -0.00138  -0.00037  -0.04058  -0.03692  -2.95131
   D161       3.05913  -0.00033   0.00284   0.01042   0.01225   3.07138
   D162       0.16280  -0.00107   0.00378  -0.01481  -0.00953   0.15327
   D163      -2.77264  -0.00092  -0.00461  -0.02501  -0.02727  -2.79991
   D164       0.48103  -0.00095  -0.00059  -0.00949  -0.00909   0.47194
   D165      -1.20780  -0.00001  -0.00291  -0.01544  -0.01671  -1.22451
   D166       1.96022   0.00123  -0.00414  -0.00258  -0.00642   1.95379
   D167      -2.51838   0.00039  -0.00300  -0.01457  -0.01611  -2.53450
   D168      -0.43177   0.00017  -0.00279  -0.01579  -0.01700  -0.44877
   D169       1.64467   0.00021  -0.00302  -0.01630  -0.01769   1.62698
   D170       0.86507  -0.00031  -0.00210  -0.03954  -0.03769   0.82738
   D171       2.95168  -0.00052  -0.00190  -0.04075  -0.03858   2.91311
   D172      -1.25506  -0.00048  -0.00213  -0.04126  -0.03927  -1.29433
   D173      -2.58928  -0.00001  -0.01365  -0.01202  -0.02384  -2.61311
   D174      -0.85741   0.00050  -0.01221  -0.00501  -0.01777  -0.87518
   D175       2.05618   0.00154  -0.01667  -0.02953  -0.04291   2.01327
   D176       0.62703  -0.00152  -0.01264  -0.02082  -0.03144   0.59559
   D177       1.32537  -0.00093  -0.02553  -0.33067  -0.32311   1.00226
   D178      -2.94080  -0.00053  -0.02527  -0.31695  -0.31050   3.03189
   D179      -0.82164   0.00010  -0.02498  -0.29436  -0.28989  -1.11153
   D180      -0.64692  -0.00122  -0.02493  -0.33710  -0.32833  -0.97525
   D181       1.37009  -0.00081  -0.02467  -0.32339  -0.31572   1.05438
   D182      -2.79393  -0.00019  -0.02438  -0.30080  -0.29511  -3.08905
   D183      -2.77870  -0.00058  -0.02475  -0.31488  -0.30816  -3.08687
   D184      -0.76169  -0.00017  -0.02449  -0.30117  -0.29555  -1.05724
   D185       1.35747   0.00046  -0.02421  -0.27858  -0.27495   1.08253
   D186       2.49511   0.00039   0.01117   0.24102   0.22814   2.72324
   D187      -1.70365   0.00035   0.01113   0.23749   0.22491  -1.47873
   D188       0.38682  -0.00008   0.01078   0.22534   0.21363   0.60045
   D189      -1.79388   0.00083   0.01124   0.25345   0.23933  -1.55455
   D190       0.29055   0.00079   0.01119   0.24992   0.23611   0.52666
   D191       2.38101   0.00037   0.01085   0.23777   0.22482   2.60584
   D192       0.31661   0.00046   0.01096   0.23341   0.22101   0.53761
   D193       2.40104   0.00042   0.01092   0.22989   0.21778   2.61882
   D194      -1.79168  -0.00001   0.01057   0.21774   0.20650  -1.58518
   D195       2.86236   0.00036  -0.01238   0.08050   0.06059   2.92295
   D196      -0.25648  -0.00053  -0.00574  -0.11329  -0.10801  -0.36450
   D197       0.66099   0.00115  -0.01260   0.10533   0.08248   0.74346
   D198      -2.45786   0.00026  -0.00595  -0.08846  -0.08612  -2.54398
   D199      -1.26499   0.00004  -0.01238   0.09197   0.07085  -1.19414
   D200       1.89935  -0.00085  -0.00574  -0.10182  -0.09775   1.80160
   D201      -2.22489   0.00023   0.00865   0.03383   0.03911  -2.18577
   D202       0.89336   0.00121   0.00182   0.23286   0.21137   1.10473
   D203      -0.04935   0.00021  -0.00349   0.04733   0.03825  -0.01109
   D204      -3.12205   0.00040  -0.00374   0.11755   0.10114  -3.02091
   D205       3.11535  -0.00075   0.00328  -0.14984  -0.13066   2.98468
   D206       0.04264  -0.00056   0.00303  -0.07963  -0.06778  -0.02514
         Item               Value     Threshold  Converged?
 Maximum Force            0.005859     0.000450     NO 
 RMS     Force            0.000748     0.000300     NO 
 Maximum Displacement     2.228175     0.001800     NO 
 RMS     Displacement     0.372323     0.001200     NO 
 Predicted change in Energy=-2.806762D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.656203   -1.277181   -0.044632
      2          6           0        6.131175    0.125297   -0.478322
      3          6           0        5.299069    1.275918    0.134927
      4          6           0        3.856885    1.303480   -0.372843
      5          8           0        3.605697    1.070352   -1.602335
      6          8           0        2.899787    1.583433    0.514348
      7          6           0        2.262878   -3.913457   -3.400074
      8          6           0        0.981925   -3.514435   -4.163686
      9          6           0        0.155185   -2.486813   -3.434866
     10          6           0        0.279759   -1.897599   -2.184116
     11          7           0       -0.985736   -1.889339   -3.998233
     12          6           0       -1.503779   -0.985050   -3.103736
     13          7           0       -0.758109   -0.970932   -1.991174
     14          6           0       -4.258984   -4.191477    1.677934
     15          6           0       -4.863218   -2.825222    2.066143
     16          6           0       -4.002537   -1.671182    1.629424
     17          6           0       -2.954446   -1.575037    0.728639
     18          7           0       -4.178043   -0.361676    2.111326
     19          6           0       -3.256249    0.462574    1.506939
     20          7           0       -2.500267   -0.249199    0.663052
     21          1           0        4.631504   -1.458956   -0.391864
     22          1           0        5.679387   -1.380355    1.050407
     23          1           0        6.299525   -2.059131   -0.469469
     24          1           0        7.183778    0.260809   -0.190259
     25          1           0        6.078112    0.203275   -1.571104
     26          1           0        5.289296    1.229049    1.230688
     27          1           0        5.763902    2.232074   -0.149879
     28          1           0        2.910950   -3.044188   -3.236187
     29          1           0        2.829845   -4.655466   -3.974008
     30          1           0        2.021960   -4.356191   -2.425580
     31          1           0        1.263966   -3.119098   -5.151312
     32          1           0        0.375288   -4.414075   -4.350246
     33          1           0        1.034901   -2.046934   -1.431479
     34          1           0       -1.353633   -2.081537   -4.921654
     35          1           0       -2.361931   -0.359187   -3.286161
     36          1           0       -4.151089   -4.282932    0.590410
     37          1           0       -3.271475   -4.336426    2.133299
     38          1           0       -4.911876   -5.003989    2.016527
     39          1           0       -5.009522   -2.786161    3.155912
     40          1           0       -5.864176   -2.730318    1.617092
     41          1           0       -2.500254   -2.350910    0.134908
     42          1           0       -4.873412   -0.073196    2.788023
     43          1           0       -3.138274    1.515886    1.698560
     44          8           0        0.930320    1.373863   -0.963578
     45          1           0        1.479723    1.119134   -1.741059
     46          1           0        1.702933    1.501474   -0.197645
     47          6           0       -2.724394    2.857460   -1.562128
     48          8           0       -2.160611    1.728488   -1.705261
     49          7           0       -2.070015    3.943625   -1.056835
     50          6           0       -0.639269    3.945652   -0.730603
     51          6           0       -0.329769    3.318495    0.635333
     52          8           0       -0.916158    2.237482    0.985663
     53          7           0        0.598084    3.935276    1.393319
     54          1           0       -0.104554    3.308906   -1.447556
     55          1           0       -0.258912    4.969701   -0.807676
     56          1           0       -2.588004    4.806991   -0.942824
     57          1           0        1.062094    4.756054    1.016965
     58          6           0        1.176623    3.342781    2.615943
     59          1           0        1.372969    4.133230    3.347362
     60          1           0        0.458713    2.632093    3.030902
     61          1           0        2.099979    2.813210    2.351623
     62          6           0       -4.167325    3.064227   -1.986043
     63          1           0       -4.238546    2.962607   -3.075607
     64          1           0       -4.788347    2.279815   -1.541718
     65          1           0       -4.565999    4.043311   -1.701438
     66         30           0       -0.796742    0.455544   -0.418944
     67          6           0        2.681937   -1.353461    3.851563
     68          1           0        2.229043   -0.565441    4.485555
     69          1           0        3.767022   -1.203392    3.936906
     70          6           0        2.316518   -1.098789    2.371688
     71          1           0        2.641468   -0.103900    2.030368
     72          1           0        2.853830   -1.811022    1.720910
     73          8           0        0.440405   -0.752790    0.876131
     74          6           0        0.840629   -1.174924    1.997324
     75          7           0       -0.002629   -1.860379    2.819673
     76          1           0        0.356289   -2.313210    3.652793
     77          1           0       -0.968627   -2.011637    2.532236
     78          6           0        2.329314   -2.767812    4.405043
     79          1           0        2.383899   -3.533102    3.612311
     80          1           0        3.030686   -3.073720    5.196457
     81          1           0        1.322567   -2.818396    4.856087
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942878      0.0734592      0.0695921
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4776.9282328668 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32892 LenP2D=  118264.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.66D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998549   -0.049404    0.017003   -0.013054 Ang=  -6.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.96964672     A.U. after   14 cycles
            NFock= 14  Conv=0.33D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32892 LenP2D=  118264.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000654181    0.000395017   -0.000312423
      3        6          -0.000052969   -0.000155950    0.000019522
      4        6           0.000760996    0.000143791    0.000208597
      5        8           0.000851382   -0.001243164    0.001114150
      6        8          -0.001270756    0.000735360    0.000611226
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000140046    0.000095269    0.000373888
      9        6          -0.001350330    0.000776218   -0.001566475
     10        6           0.001006819   -0.001120636    0.001149768
     11        7           0.000511913   -0.000587099    0.000153958
     12        6          -0.000225922    0.000090206   -0.000347956
     13        7          -0.000540087    0.000551330    0.001050449
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000046834   -0.000462006   -0.000165084
     16        6           0.002033646    0.002146919   -0.001089828
     17        6          -0.002940633   -0.000036154    0.000511900
     18        7           0.000678119    0.000264270    0.000655709
     19        6          -0.000638363   -0.002525819    0.001000942
     20        7           0.000478298    0.001605095    0.000394032
     21        1           0.000841835   -0.000183270    0.000015483
     22        1           0.000124148   -0.000289479    0.000079467
     23        1           0.000098283    0.000100068   -0.000034124
     24        1          -0.000027238   -0.000148550   -0.000104689
     25        1           0.000155332    0.000418112   -0.000022677
     26        1          -0.000387529   -0.000247159   -0.000112222
     27        1           0.000520837    0.000576981   -0.000471866
     28        1           0.000135356   -0.000154274   -0.000164300
     29        1           0.000251731    0.000211908   -0.000005711
     30        1          -0.000115402    0.000117605   -0.000106925
     31        1           0.000124567    0.000032634   -0.000003429
     32        1           0.000029632    0.000168246   -0.000027817
     33        1          -0.000151047   -0.000202153   -0.000009150
     34        1          -0.000072378   -0.000061320   -0.000254271
     35        1          -0.000219435   -0.000062357   -0.000188291
     36        1           0.000056072   -0.000092655    0.000064239
     37        1           0.000195040   -0.000048636   -0.000195748
     38        1          -0.000361751    0.000084249    0.000121761
     39        1          -0.000176631   -0.000079879   -0.000008392
     40        1          -0.000521954   -0.000219739   -0.000229531
     41        1           0.000232202    0.000173276    0.000704899
     42        1          -0.000160148   -0.000041623   -0.000367236
     43        1          -0.000009507   -0.000063614   -0.001198680
     44        8          -0.000852513    0.001114147    0.000073406
     45        1           0.000204545    0.000611272   -0.000209526
     46        1          -0.000329571   -0.001130334    0.000621240
     47        6          -0.000040112    0.000580014    0.001477077
     48        8          -0.000169520    0.000083591   -0.001549768
     49        7           0.000560733    0.000284536    0.000051397
     50        6          -0.001126789   -0.000822209    0.000777180
     51        6           0.003000696    0.001419244   -0.000261020
     52        8          -0.000791903    0.001411591    0.000458632
     53        7          -0.000761653   -0.000125014   -0.000615093
     54        1          -0.000452091    0.000479667   -0.000156571
     55        1           0.000382610   -0.000115469   -0.000145553
     56        1           0.000057865   -0.000213351   -0.000139653
     57        1           0.000337385   -0.000300948    0.000032222
     58        6          -0.000200854   -0.000564612    0.000605597
     59        1          -0.000288883   -0.000123872    0.000117106
     60        1           0.000134329    0.000069769    0.000051568
     61        1          -0.000060736   -0.000001187   -0.000388930
     62        6          -0.000030745   -0.000320103   -0.000313084
     63        1          -0.000066880    0.000001981   -0.000176653
     64        1           0.000104895    0.000015890    0.000155908
     65        1          -0.000048032    0.000005615    0.000039124
     66       30          -0.001380805   -0.001535378   -0.000569450
     67        6           0.000673720    0.004074151   -0.003234481
     68        1          -0.001550981   -0.005184267    0.001130071
     69        1           0.000857163   -0.001263668    0.000102664
     70        6           0.002476440    0.005484839    0.001295140
     71        1          -0.001895129   -0.000863827   -0.002148447
     72        1           0.003021672    0.000818726   -0.000823249
     73        8           0.004357508    0.006831696    0.006199159
     74        6          -0.006291348   -0.019121809   -0.000837051
     75        7           0.006067057    0.001241637   -0.001314087
     76        1           0.005448917    0.002741548    0.004993649
     77        1          -0.003833089    0.002256804   -0.001359598
     78        6          -0.004852405   -0.002434441   -0.001720070
     79        1          -0.000455100    0.002428783   -0.001958616
     80        1           0.002075246    0.002081412    0.002294831
     81        1          -0.004827112   -0.000646308   -0.003421985
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019121809 RMS     0.001958350

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.030576394 RMS     0.002629673
 Search for a local minimum.
 Step number   9 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9    8
 DE=  2.80D-03 DEPred=-2.81D-03 R=-9.98D-01
 Trust test=-9.98D-01 RLast= 1.38D+00 DXMaxT set to 7.14D-01
 ITU= -1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.64764.
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 1 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 2 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 3 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 4 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 5 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 6 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 7 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 8 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry= 9 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23243483 RMS(Int)=  0.00555196
 Iteration  2 RMS(Cart)=  0.01550036 RMS(Int)=  0.00012364
 Iteration  3 RMS(Cart)=  0.00008012 RMS(Int)=  0.00011743
 New curvilinear step failed, DQL= 9.65D-08 SP=-6.02D-02.
 ITry=10 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04702503 RMS(Int)=  0.03349986 XScale=  4.99919025
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04706866 RMS(Int)=  0.02515339 XScale=  2.49919889
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04726067 RMS(Int)=  0.01687747 XScale=  1.66575406
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04778773 RMS(Int)=  0.00877416 XScale=  1.24855825
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04942363 RMS(Int)=  0.00214574 XScale=  0.99652924
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00988473 RMS(Int)=  0.00712171 XScale=  1.18863533
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00997234 RMS(Int)=  0.00546665 XScale=  1.13413641
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01009410 RMS(Int)=  0.00380333 XScale=  1.08436321
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01028414 RMS(Int)=  0.00211993 XScale=  1.03877568
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01068781 RMS(Int)=  0.00051462 XScale=  0.99716865
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00213756 RMS(Int)=  0.00174558 XScale=  1.03024264
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00215413 RMS(Int)=  0.00136284 XScale=  1.02191204
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00217582 RMS(Int)=  0.00096809 XScale=  1.01381979
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00220782 RMS(Int)=  0.00055535 XScale=  1.00605400
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00227292 RMS(Int)=  0.00015459 XScale=  0.99893770
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00045458 RMS(Int)=  0.00046164 XScale=  1.00463097
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00045688 RMS(Int)=  0.00036645 XScale=  1.00325115
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00045984 RMS(Int)=  0.00027046 XScale=  1.00193213
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00046415 RMS(Int)=  0.00017772 XScale=  1.00071150
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00047316 RMS(Int)=  0.00011621 XScale=  0.99971108
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005358 RMS(Int)=  0.00011454 XScale=  0.99998217
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000173 RMS(Int)=  0.00011453 XScale=  0.99999072
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000709 RMS(Int)=  0.00000810 XScale=  5.04620223
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63686   0.00006   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07506  -0.00032   0.00000   0.00000  -0.00003  -2.07509
    Z1       -0.32601   0.00049   0.00000   0.00000   0.00004  -0.32597
    X7       -3.78568  -0.00016   0.00000   0.00000   0.00009  -3.78559
    Y7       -8.02400  -0.00037   0.00000   0.00000   0.00005  -8.02396
    Z7        5.71706  -0.00012   0.00000   0.00000  -0.00012   5.71695
   X14        9.40213  -0.00106   0.00000   0.00000  -0.00009   9.40203
   Y14       -7.00579   0.00062   0.00000   0.00000  -0.00002  -7.00580
   Z14       -2.60756   0.00000   0.00000   0.00000   0.00008  -2.60749
    R1        2.91571   0.00056   0.00021   0.00000   0.00020   2.91591
    R2        2.07321   0.00080   0.00144   0.00000   0.00144   2.07466
    R3        2.07895  -0.00009   0.00002   0.00000   0.00002   2.07897
    R4        2.07508  -0.00014   0.00004   0.00000   0.00004   2.07512
    R5        2.92291  -0.00095   0.00079   0.00000   0.00075   2.92367
    R6        2.07811   0.00004  -0.00009   0.00000  -0.00009   2.07802
    R7        2.07274  -0.00007   0.00015   0.00000   0.00015   2.07289
    R8        2.88979   0.00013  -0.00055   0.00000  -0.00052   2.88927
    R9        2.07266   0.00004  -0.00064   0.00000  -0.00064   2.07202
   R10        2.07992   0.00007  -0.00058   0.00000  -0.00058   2.07933
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   A151       2.89143   0.00091   0.00694   0.00000   0.00709   2.89851
   A152       3.21382   0.00025   0.00289   0.00000   0.00299   3.21681
   A153       3.40008  -0.00064  -0.01769   0.00000  -0.01742   3.38266
   A154       3.16734  -0.00013  -0.00862   0.00000  -0.00862   3.15872
   A155       3.13540   0.00109  -0.00288   0.00000  -0.00279   3.13261
   A156       3.29670   0.00046  -0.00857   0.00000  -0.00849   3.28822
   A157       3.23232  -0.00060  -0.00719   0.00000  -0.00723   3.22508
   A158       3.17640   0.00067  -0.00609   0.00000  -0.00609   3.17031
    D1        1.09559  -0.00030  -0.01343   0.00000  -0.01342   1.08217
    D2       -3.06619  -0.00016  -0.01415   0.00000  -0.01416  -3.08035
    D3       -1.01882   0.00021  -0.01355   0.00000  -0.01355  -1.03237
    D4       -1.00806  -0.00025  -0.01064   0.00000  -0.01063  -1.01869
    D5        1.11335  -0.00011  -0.01136   0.00000  -0.01138   1.10197
    D6       -3.12247   0.00027  -0.01077   0.00000  -0.01077  -3.13323
    D7       -3.10060  -0.00026  -0.01100   0.00000  -0.01099  -3.11159
    D8       -0.97919  -0.00012  -0.01172   0.00000  -0.01173  -0.99093
    D9        1.06817   0.00026  -0.01112   0.00000  -0.01112   1.05705
   D10       -1.16178   0.00035   0.03580   0.00000   0.03577  -1.12602
   D11        0.98697   0.00003   0.03048   0.00000   0.03046   1.01743
   D12        3.04942   0.00010   0.03391   0.00000   0.03387   3.08330
   D13        2.99196   0.00036   0.03819   0.00000   0.03819   3.03016
   D14       -1.14247   0.00005   0.03288   0.00000   0.03289  -1.10958
   D15        0.91999   0.00012   0.03631   0.00000   0.03630   0.95628
   D16        0.96071   0.00018   0.03637   0.00000   0.03636   0.99707
   D17        3.10947  -0.00013   0.03106   0.00000   0.03105   3.14052
   D18       -1.11127  -0.00006   0.03449   0.00000   0.03447  -1.07680
   D19       -0.70383  -0.00045  -0.05877   0.00000  -0.05884  -0.76266
   D20        2.44303  -0.00072  -0.06430   0.00000  -0.06434   2.37869
   D21       -2.87901   0.00034  -0.05130   0.00000  -0.05135  -2.93036
   D22        0.26785   0.00006  -0.05683   0.00000  -0.05685   0.21100
   D23        1.38017   0.00045  -0.05671   0.00000  -0.05674   1.32343
   D24       -1.75616   0.00018  -0.06225   0.00000  -0.06224  -1.81840
   D25        3.08526   0.00008  -0.03527   0.00000  -0.03516   3.05011
   D26       -0.06188   0.00036  -0.02944   0.00000  -0.02936  -0.09124
   D27       -3.11068   0.00073   0.04579   0.00000   0.04580  -3.06488
   D28        0.03632   0.00044   0.04012   0.00000   0.04016   0.07647
   D29        0.09499  -0.00099  -0.01840   0.00000  -0.01849   0.07650
   D30        0.02982  -0.00055  -0.04479   0.00000  -0.04479  -0.01497
   D31        2.40196  -0.00068  -0.00750   0.00000  -0.00746   2.39449
   D32       -1.04662   0.00003   0.00133   0.00000   0.00135  -1.04527
   D33        1.07681  -0.00009   0.00098   0.00000   0.00100   1.07781
   D34        3.09896   0.00014   0.00198   0.00000   0.00195   3.10091
   D35       -3.13488   0.00000   0.00028   0.00000   0.00030  -3.13458
   D36       -1.01145  -0.00011  -0.00006   0.00000  -0.00005  -1.01150
   D37        1.01070   0.00012   0.00094   0.00000   0.00090   1.01160
   D38        1.06349  -0.00003  -0.00027   0.00000  -0.00025   1.06324
   D39       -3.09626  -0.00014  -0.00062   0.00000  -0.00060  -3.09686
   D40       -1.07411   0.00009   0.00038   0.00000   0.00035  -1.07377
   D41       -0.08130  -0.00011   0.00068   0.00000   0.00062  -0.08068
   D42        3.03717   0.00000   0.00203   0.00000   0.00193   3.03910
   D43       -2.20141  -0.00004   0.00097   0.00000   0.00094  -2.20047
   D44        0.91706   0.00006   0.00232   0.00000   0.00224   0.91930
   D45        2.05211  -0.00013  -0.00021   0.00000  -0.00019   2.05193
   D46       -1.11261  -0.00003   0.00113   0.00000   0.00112  -1.11149
   D47        3.12423  -0.00030  -0.00514   0.00000  -0.00524   3.11899
   D48        0.01196  -0.00006  -0.00080   0.00000  -0.00081   0.01115
   D49        0.00274  -0.00039  -0.00633   0.00000  -0.00639  -0.00365
   D50       -3.10953  -0.00015  -0.00199   0.00000  -0.00196  -3.11149
   D51       -3.12399   0.00030   0.00460   0.00000   0.00469  -3.11930
   D52       -0.00272   0.00007  -0.00105   0.00000  -0.00102  -0.00375
   D53       -0.00001   0.00038   0.00561   0.00000   0.00567   0.00566
   D54        3.12125   0.00015  -0.00005   0.00000  -0.00004   3.12121
   D55       -0.00453   0.00026   0.00478   0.00000   0.00483   0.00030
   D56       -2.92252   0.00005   0.01052   0.00000   0.01067  -2.91185
   D57        3.11064   0.00003   0.00082   0.00000   0.00078   3.11142
   D58        0.19265  -0.00018   0.00656   0.00000   0.00662   0.19927
   D59       -0.00286  -0.00024  -0.00288   0.00000  -0.00291  -0.00577
   D60        3.10606  -0.00018  -0.00678   0.00000  -0.00682   3.09923
   D61       -3.12408   0.00000   0.00284   0.00000   0.00286  -3.12123
   D62       -0.01517   0.00006  -0.00107   0.00000  -0.00106  -0.01622
   D63        0.00447  -0.00001  -0.00111   0.00000  -0.00112   0.00335
   D64        2.91131   0.00004  -0.00535   0.00000  -0.00539   2.90592
   D65       -3.10429  -0.00007   0.00278   0.00000   0.00277  -3.10152
   D66       -0.19746  -0.00002  -0.00147   0.00000  -0.00149  -0.19895
   D67       -2.00919   0.00005   0.00299   0.00000   0.00282  -2.00637
   D68        1.04168   0.00065   0.01018   0.00000   0.01005   1.05173
   D69        2.71588   0.00000   0.00779   0.00000   0.00770   2.72357
   D70       -0.46052  -0.00067   0.01388   0.00000   0.01379  -0.44674
   D71        1.40405  -0.00009   0.00889   0.00000   0.00879   1.41284
   D72       -1.82827   0.00051   0.01608   0.00000   0.01602  -1.81225
   D73       -0.15407  -0.00014   0.01369   0.00000   0.01367  -0.14040
   D74        2.95271  -0.00081   0.01978   0.00000   0.01976   2.97247
   D75       -1.06375   0.00006   0.00434   0.00000   0.00433  -1.05942
   D76        3.08799  -0.00018   0.00317   0.00000   0.00316   3.09115
   D77        1.06431   0.00013   0.00346   0.00000   0.00348   1.06780
   D78        1.04407   0.00016   0.00508   0.00000   0.00507   1.04914
   D79       -1.08738  -0.00008   0.00391   0.00000   0.00390  -1.08349
   D80       -3.11106   0.00023   0.00420   0.00000   0.00422  -3.10683
   D81        3.13739   0.00003   0.00500   0.00000   0.00499  -3.14081
   D82        1.00594  -0.00020   0.00383   0.00000   0.00381   1.00976
   D83       -1.01773   0.00011   0.00412   0.00000   0.00414  -1.01359
   D84        0.27663  -0.00028   0.00875   0.00000   0.00878   0.28541
   D85       -2.89136  -0.00030   0.01144   0.00000   0.01147  -2.87989
   D86        2.40581   0.00003   0.01087   0.00000   0.01091   2.41672
   D87       -0.76218   0.00000   0.01356   0.00000   0.01359  -0.74859
   D88       -1.84783  -0.00015   0.00999   0.00000   0.00998  -1.83785
   D89        1.26737  -0.00018   0.01268   0.00000   0.01267   1.28003
   D90        3.12095  -0.00019  -0.00129   0.00000  -0.00130   3.11964
   D91       -0.02361   0.00033   0.00374   0.00000   0.00373  -0.01988
   D92        0.00226  -0.00018  -0.00359   0.00000  -0.00359  -0.00133
   D93        3.14089   0.00035   0.00144   0.00000   0.00144  -3.14085
   D94       -3.12322   0.00008   0.00110   0.00000   0.00109  -3.12213
   D95        0.01216   0.00032  -0.00509   0.00000  -0.00510   0.00707
   D96       -0.00176   0.00007   0.00317   0.00000   0.00317   0.00141
   D97        3.13362   0.00032  -0.00302   0.00000  -0.00302   3.13060
   D98       -0.00195   0.00022   0.00271   0.00000   0.00272   0.00077
   D99        3.03722   0.00023  -0.01598   0.00000  -0.01599   3.02123
   D100      -3.14084  -0.00026  -0.00186   0.00000  -0.00186   3.14048
   D101      -0.10167  -0.00024  -0.02056   0.00000  -0.02057  -0.12224
   D102       0.00063   0.00006  -0.00162   0.00000  -0.00162  -0.00099
   D103      -3.11476   0.00045  -0.00900   0.00000  -0.00901  -3.12376
   D104      -3.13474  -0.00018   0.00457   0.00000   0.00458  -3.13016
   D105       0.03306   0.00021  -0.00280   0.00000  -0.00281   0.03025
   D106       0.00078  -0.00017  -0.00063   0.00000  -0.00064   0.00014
   D107      -3.03830   0.00001   0.01722   0.00000   0.01719  -3.02110
   D108       3.11640  -0.00058   0.00664   0.00000   0.00665   3.12304
   D109       0.07732  -0.00040   0.02450   0.00000   0.02448   0.10180
   D110       0.50669  -0.00058  -0.12378   0.00000  -0.12367   0.38302
   D111       2.04383  -0.00032  -0.12177   0.00000  -0.12180   1.92204
   D112      -2.79001  -0.00104  -0.11520   0.00000  -0.11518  -2.90519
   D113      -1.11733  -0.00009  -0.11441   0.00000  -0.11443  -1.23176
   D114      -2.75684  -0.00071  -0.14548   0.00000  -0.14538  -2.90222
   D115      -1.21970  -0.00045  -0.14348   0.00000  -0.14350  -1.36320
   D116       0.22964  -0.00117  -0.13691   0.00000  -0.13689   0.09275
   D117       1.90232  -0.00022  -0.13611   0.00000  -0.13614   1.76618
   D118      -0.06027   0.00014   0.03503   0.00000   0.03506  -0.02522
   D119      -2.41864  -0.00008  -0.01578   0.00000  -0.01589  -2.43453
   D120       0.01052  -0.00030   0.00558   0.00000   0.00539   0.01591
   D121      -1.53756  -0.00046   0.00434   0.00000   0.00426  -1.53329
   D122      -2.96919   0.00015  -0.00325   0.00000  -0.00334  -2.97252
   D123       1.63281  -0.00054  -0.00512   0.00000  -0.00523   1.62758
   D124      -2.23206  -0.00022  -0.04327   0.00000  -0.04337  -2.27542
   D125       2.50305  -0.00037  -0.04451   0.00000  -0.04449   2.45856
   D126       1.07142   0.00023  -0.05210   0.00000  -0.05209   1.01933
   D127      -0.60977  -0.00046  -0.05397   0.00000  -0.05399  -0.66376
   D128       0.77665  -0.00025   0.00680   0.00000   0.00683   0.78348
   D129      -2.39231   0.00011   0.01136   0.00000   0.01138  -2.38092
   D130       0.08588   0.00042   0.00486   0.00000   0.00487   0.09076
   D131      -3.10926   0.00056   0.00211   0.00000   0.00212  -3.10714
   D132      -3.02937   0.00009   0.00047   0.00000   0.00048  -3.02888
   D133       0.05868   0.00022  -0.00228   0.00000  -0.00227   0.05640
   D134      -1.14888  -0.00019  -0.00491   0.00000  -0.00491  -1.15379
   D135       0.89557  -0.00022  -0.00446   0.00000  -0.00446   0.89111
   D136       3.02315  -0.00008  -0.00451   0.00000  -0.00451   3.01864
   D137       1.96684   0.00014  -0.00062   0.00000  -0.00062   1.96622
   D138      -2.27190   0.00011  -0.00017   0.00000  -0.00017  -2.27207
   D139      -0.14432   0.00025  -0.00022   0.00000  -0.00022  -0.14454
   D140      -3.13176   0.00012  -0.01312   0.00000  -0.01298   3.13845
   D141       1.41169   0.00032  -0.00858   0.00000  -0.00875   1.40294
   D142      -1.47395  -0.00029  -0.02587   0.00000  -0.02577  -1.49972
   D143      -0.06287  -0.00013  -0.01681   0.00000  -0.01680  -0.07967
   D144       0.53747  -0.00034   0.00417   0.00000   0.00412   0.54159
   D145      -1.41900   0.00039   0.00901   0.00000   0.00900  -1.41000
   D146       0.59926   0.00023   0.01336   0.00000   0.01336   0.61262
   D147       2.67717   0.00026   0.01273   0.00000   0.01273   2.68990
   D148       1.77606   0.00026   0.01172   0.00000   0.01173   1.78779
   D149      -2.48886   0.00010   0.01607   0.00000   0.01608  -2.47278
   D150      -0.41095   0.00013   0.01544   0.00000   0.01545  -0.39550
   D151       0.75098   0.00028  -0.00836   0.00000  -0.00836   0.74262
   D152      -2.42627  -0.00067  -0.02557   0.00000  -0.02555  -2.45182
   D153      -1.31813   0.00009  -0.01324   0.00000  -0.01324  -1.33137
   D154       1.78781  -0.00087  -0.03044   0.00000  -0.03043   1.75738
   D155       2.90868   0.00026  -0.01229   0.00000  -0.01229   2.89640
   D156      -0.26856  -0.00069  -0.02949   0.00000  -0.02948  -0.29804
   D157       0.93914  -0.00012  -0.00032   0.00000  -0.00030   0.93884
   D158      -2.16443   0.00085   0.01795   0.00000   0.01797  -2.14646
   D159      -0.03321   0.00056   0.00980   0.00000   0.00981  -0.02340
   D160      -2.95131   0.00086   0.02391   0.00000   0.02392  -2.92740
   D161       3.07138  -0.00039  -0.00793   0.00000  -0.00794   3.06344
   D162       0.15327  -0.00010   0.00617   0.00000   0.00617   0.15944
   D163      -2.79991   0.00018   0.01766   0.00000   0.01770  -2.78221
   D164       0.47194  -0.00041   0.00589   0.00000   0.00588   0.47782
   D165      -1.22451   0.00019   0.01082   0.00000   0.01080  -1.21371
   D166       1.95379   0.00086   0.00416   0.00000   0.00416   1.95795
   D167      -2.53450  -0.00029   0.01044   0.00000   0.01044  -2.52406
   D168      -0.44877  -0.00033   0.01101   0.00000   0.01101  -0.43776
   D169       1.62698  -0.00022   0.01146   0.00000   0.01146   1.63844
   D170       0.82738   0.00005   0.02441   0.00000   0.02441   0.85179
   D171       2.91311   0.00001   0.02498   0.00000   0.02498   2.93809
   D172      -1.29433   0.00012   0.02543   0.00000   0.02543  -1.26889
   D173      -2.61311  -0.00080   0.01544   0.00000   0.01530  -2.59782
   D174      -0.87518  -0.00102   0.01151   0.00000   0.01175  -0.86343
   D175       2.01327  -0.00045   0.02779   0.00000   0.02771   2.04099
   D176       0.59559  -0.00068   0.02036   0.00000   0.02038   0.61597
   D177       1.00226   0.00254   0.20926   0.00000   0.20926   1.21152
   D178       3.03189  -0.00301   0.20109   0.00000   0.20109  -3.05021
   D179      -1.11153   0.00139   0.18775   0.00000   0.18775  -0.92378
   D180      -0.97525   0.00391   0.21264   0.00000   0.21265  -0.76260
   D181       1.05438  -0.00164   0.20447   0.00000   0.20448   1.25885
   D182      -3.08905   0.00276   0.19113   0.00000   0.19114  -2.89791
   D183      -3.08687   0.00712   0.19958   0.00000   0.19959  -2.88728
   D184      -1.05724   0.00157   0.19141   0.00000   0.19142  -0.86582
   D185       1.08253   0.00597   0.17807   0.00000   0.17808   1.26060
   D186       2.72324   0.00329  -0.14775   0.00000  -0.14777   2.57548
   D187      -1.47873   0.00253  -0.14566   0.00000  -0.14567  -1.62441
   D188       0.60045   0.00040  -0.13836   0.00000  -0.13837   0.46208
   D189      -1.55455   0.00025  -0.15500   0.00000  -0.15501  -1.70956
   D190       0.52666  -0.00052  -0.15291   0.00000  -0.15291   0.37374
   D191       2.60584  -0.00264  -0.14561   0.00000  -0.14561   2.46023
   D192       0.53761  -0.00129  -0.14313   0.00000  -0.14314   0.39448
   D193       2.61882  -0.00206  -0.14104   0.00000  -0.14104   2.47778
   D194      -1.58518  -0.00418  -0.13374   0.00000  -0.13374  -1.71892
   D195       2.92295  -0.00436  -0.03924   0.00000  -0.03936   2.88359
   D196      -0.36450   0.00102   0.06995   0.00000   0.07003  -0.29447
   D197       0.74346  -0.00341  -0.05342   0.00000  -0.05348   0.68998
   D198      -2.54398   0.00196   0.05578   0.00000   0.05591  -2.48808
   D199      -1.19414   0.00016  -0.04588   0.00000  -0.04599  -1.24013
   D200       1.80160   0.00553   0.06331   0.00000   0.06340   1.86500
   D201      -2.18577   0.00306  -0.02533   0.00000  -0.02534  -2.21111
   D202       1.10473  -0.00464  -0.13689   0.00000  -0.13689   0.96784
   D203      -0.01109  -0.00088  -0.02477   0.00000  -0.02458  -0.03567
   D204      -3.02091  -0.00364  -0.06550   0.00000  -0.06529  -3.08620
   D205       2.98468   0.00401   0.08462   0.00000   0.08441   3.06909
   D206      -0.02514   0.00125   0.04390   0.00000   0.04370   0.01856
         Item               Value     Threshold  Converged?
 Maximum Force            0.030576     0.000450     NO 
 RMS     Force            0.002655     0.000300     NO 
 Maximum Displacement     1.440335     0.001800     NO 
 RMS     Displacement     0.239073     0.001200     NO 
 Predicted change in Energy=-1.454273D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.484529   -1.340771    0.070640
      2          6           0        6.059728   -0.052236   -0.553678
      3          6           0        5.312718    1.228845   -0.112724
      4          6           0        3.860459    1.258166   -0.589929
      5          8           0        3.568732    0.908751   -1.784324
      6          8           0        2.939127    1.657717    0.286056
      7          6           0        2.125449   -4.183355   -3.147964
      8          6           0        0.841386   -3.811756   -3.920046
      9          6           0        0.044735   -2.725875   -3.245102
     10          6           0        0.200404   -2.063468   -2.036248
     11          7           0       -1.095679   -2.143598   -3.826273
     12          6           0       -1.577873   -1.171571   -2.983346
     13          7           0       -0.811904   -1.102436   -1.886656
     14          6           0       -4.507717   -3.982430    1.787277
     15          6           0       -4.960543   -2.579397    2.242406
     16          6           0       -4.034427   -1.488958    1.775425
     17          6           0       -3.046753   -1.449780    0.802237
     18          7           0       -4.060174   -0.188813    2.309566
     19          6           0       -3.117268    0.576359    1.662365
     20          7           0       -2.487421   -0.163825    0.742674
     21          1           0        4.443045   -1.488750   -0.243545
     22          1           0        5.513654   -1.292871    1.169353
     23          1           0        6.061143   -2.220864   -0.243672
     24          1           0        7.119963    0.044800   -0.278549
     25          1           0        6.010132   -0.124644   -1.647085
     26          1           0        5.331629    1.348718    0.977006
     27          1           0        5.820905    2.100103   -0.552487
     28          1           0        2.789011   -3.316500   -3.046548
     29          1           0        2.673680   -4.969596   -3.679078
     30          1           0        1.889594   -4.558707   -2.144285
     31          1           0        1.115918   -3.484521   -4.934157
     32          1           0        0.217053   -4.710272   -4.041259
     33          1           0        0.965481   -2.182122   -1.288231
     34          1           0       -1.481893   -2.386071   -4.729993
     35          1           0       -2.423302   -0.536977   -3.192396
     36          1           0       -4.475234   -4.053502    0.693212
     37          1           0       -3.511896   -4.227926    2.176225
     38          1           0       -5.210877   -4.740826    2.149013
     39          1           0       -5.032625   -2.556383    3.340065
     40          1           0       -5.975491   -2.387456    1.861762
     41          1           0       -2.705738   -2.238134    0.151768
     42          1           0       -4.679785    0.133453    3.042416
     43          1           0       -2.901369    1.610519    1.873000
     44          8           0        0.924740    1.271228   -1.085367
     45          1           0        1.446130    0.954394   -1.858948
     46          1           0        1.722889    1.489371   -0.372455
     47          6           0       -2.720156    2.776204   -1.666594
     48          8           0       -2.167373    1.636519   -1.749922
     49          7           0       -2.045451    3.887223   -1.248184
     50          6           0       -0.605654    3.903186   -0.962161
     51          6           0       -0.254688    3.350070    0.426000
     52          8           0       -0.835899    2.295672    0.856725
     53          7           0        0.716624    3.987145    1.108459
     54          1           0       -0.088872    3.231435   -1.660288
     55          1           0       -0.230359    4.922408   -1.101768
     56          1           0       -2.555476    4.759660   -1.175999
     57          1           0        1.176033    4.777744    0.667521
     58          6           0        1.352020    3.440970    2.324171
     59          1           0        1.583825    4.258186    3.014661
     60          1           0        0.654274    2.748424    2.799616
     61          1           0        2.261598    2.900311    2.035884
     62          6           0       -4.172916    2.966305   -2.062181
     63          1           0       -4.275374    2.798296   -3.140930
     64          1           0       -4.785288    2.215438   -1.552952
     65          1           0       -4.558169    3.963912   -1.827960
     66         30           0       -0.793404    0.438293   -0.416008
     67          6           0        2.795688   -1.107922    3.860991
     68          1           0        2.242750   -0.361608    4.457553
     69          1           0        3.844991   -0.794281    3.925055
     70          6           0        2.381935   -1.000814    2.377057
     71          1           0        2.742514   -0.071345    1.913756
     72          1           0        2.859828   -1.803911    1.792812
     73          8           0        0.471621   -0.706491    0.912806
     74          6           0        0.891683   -1.063946    2.054308
     75          7           0        0.034194   -1.551895    3.002062
     76          1           0        0.384491   -1.892979    3.886806
     77          1           0       -0.952589   -1.643045    2.778674
     78          6           0        2.644129   -2.520897    4.496283
     79          1           0        2.648776   -3.307433    3.727907
     80          1           0        3.470289   -2.738339    5.185181
     81          1           0        1.716750   -2.632237    5.079113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0950955      0.0735088      0.0694633
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4780.5691386925 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32922 LenP2D=  118399.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Lowest energy guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999831   -0.016782    0.006060   -0.004535 Ang=  -2.11 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999371    0.032631   -0.010944    0.008541 Ang=   4.06 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97339936     A.U. after    9 cycles
            NFock=  9  Conv=0.10D-07     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32922 LenP2D=  118399.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000336120    0.000236702   -0.000076374
      3        6          -0.000235137   -0.000169762    0.000264768
      4        6          -0.000581907   -0.000384149    0.002194908
      5        8           0.000115515   -0.000660006   -0.000865741
      6        8          -0.000566748   -0.000431066   -0.000284282
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000007009   -0.000036910    0.000097724
      9        6          -0.000374587    0.000320597   -0.000904211
     10        6          -0.000048152   -0.000579284    0.000429375
     11        7          -0.000042556   -0.000108082   -0.000034901
     12        6          -0.000326562   -0.000185651    0.000063430
     13        7           0.000614227    0.000806469    0.000810622
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000229568   -0.000101970    0.000125546
     16        6           0.000529157    0.000651659   -0.000813784
     17        6          -0.001193178    0.000135432    0.000209087
     18        7           0.000581267    0.000389274    0.000766789
     19        6           0.000112676   -0.000452489    0.000992545
     20        7          -0.000373144    0.000512457   -0.000649600
     21        1           0.000105681   -0.000107807    0.000137696
     22        1          -0.000023095   -0.000263269    0.000057645
     23        1           0.000109406    0.000103768   -0.000073947
     24        1          -0.000027007    0.000089231    0.000057429
     25        1           0.000191332    0.000274062   -0.000056132
     26        1          -0.000197941   -0.000111905   -0.000161993
     27        1           0.000197409    0.000448011   -0.000453359
     28        1           0.000042726   -0.000028914   -0.000072090
     29        1           0.000200682    0.000082863    0.000103199
     30        1          -0.000088242    0.000060037   -0.000033288
     31        1           0.000072788    0.000110539    0.000034169
     32        1           0.000052721    0.000072738   -0.000047465
     33        1          -0.000055684    0.000048363   -0.000008078
     34        1           0.000045901    0.000026119   -0.000100909
     35        1          -0.000052494   -0.000097752   -0.000086725
     36        1           0.000076592   -0.000078310   -0.000052515
     37        1           0.000175654    0.000098209   -0.000067465
     38        1          -0.000222893   -0.000146013    0.000120967
     39        1          -0.000040108   -0.000168203   -0.000000658
     40        1          -0.000225802   -0.000123187   -0.000264179
     41        1           0.000026771    0.000159124    0.000043449
     42        1          -0.000156182   -0.000074257   -0.000172415
     43        1          -0.000423173   -0.000157427   -0.000608475
     44        8          -0.000851968    0.002619685    0.001364847
     45        1           0.000375550    0.000163785   -0.000328851
     46        1           0.000248582   -0.000933735    0.000222984
     47        6          -0.000193059    0.000681507    0.000579973
     48        8          -0.000168671   -0.000094685   -0.000708244
     49        7           0.000272080    0.000181067    0.000103323
     50        6          -0.000410657   -0.000558886    0.000306637
     51        6           0.001305949    0.000883629   -0.000098770
     52        8           0.000166120    0.001485057   -0.000527158
     53        7          -0.000372020   -0.000252188    0.000105525
     54        1          -0.000130249    0.000214675   -0.000091217
     55        1           0.000183107   -0.000129412   -0.000025484
     56        1           0.000097673   -0.000142304   -0.000161990
     57        1           0.000211178   -0.000100432   -0.000091640
     58        6          -0.000142485    0.000087942   -0.000345448
     59        1           0.000004107    0.000073310    0.000090202
     60        1           0.000163274    0.000133539   -0.000002421
     61        1           0.000195789   -0.000042304   -0.000122741
     62        6           0.000031455   -0.000143834   -0.000056398
     63        1          -0.000048788   -0.000014547   -0.000099002
     64        1           0.000066169   -0.000001063    0.000063402
     65        1          -0.000043472    0.000002267    0.000010547
     66       30          -0.000953945   -0.002695139    0.000743196
     67        6           0.000705901    0.003219597   -0.002112895
     68        1          -0.001156344   -0.001649548    0.000918840
     69        1          -0.000485119   -0.001922619    0.000871447
     70        6           0.001924834    0.000230087    0.003277214
     71        1           0.000754660    0.000664961   -0.001556510
     72        1           0.000517581    0.000272016   -0.001201973
     73        8           0.002953731   -0.000896946   -0.001503834
     74        6          -0.001864016   -0.003937682   -0.002225813
     75        7          -0.000404206    0.001585501    0.003200462
     76        1           0.001883542    0.000306595    0.000643438
     77        1          -0.001851876    0.000691352   -0.000758251
     78        6          -0.001232789   -0.001279663    0.000322222
     79        1          -0.000713468    0.000765895   -0.000692592
     80        1           0.001409281    0.001123028    0.000159268
     81        1          -0.000921333   -0.000476715   -0.000558110
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003937682 RMS     0.000804825

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006379447 RMS     0.000724713
 Search for a local minimum.
 Step number  10 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    8   10
 ITU=  0 -1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00159   0.00230   0.00230   0.00230   0.00236
     Eigenvalues ---    0.00245   0.00247   0.00261   0.00347   0.00433
     Eigenvalues ---    0.00526   0.00547   0.00671   0.00690   0.00707
     Eigenvalues ---    0.00763   0.00766   0.00788   0.01029   0.01068
     Eigenvalues ---    0.01131   0.01227   0.01264   0.01303   0.01344
     Eigenvalues ---    0.01363   0.01379   0.01471   0.01550   0.01607
     Eigenvalues ---    0.01698   0.01826   0.01828   0.01880   0.01921
     Eigenvalues ---    0.01951   0.02028   0.02109   0.02117   0.02232
     Eigenvalues ---    0.02264   0.02274   0.02366   0.02644   0.02870
     Eigenvalues ---    0.03056   0.03201   0.03233   0.03375   0.03425
     Eigenvalues ---    0.03807   0.04026   0.04106   0.04474   0.04635
     Eigenvalues ---    0.04774   0.05005   0.05197   0.05203   0.05263
     Eigenvalues ---    0.05366   0.05376   0.05401   0.05412   0.05418
     Eigenvalues ---    0.05446   0.05489   0.05524   0.05528   0.05809
     Eigenvalues ---    0.06401   0.06889   0.06905   0.07126   0.07480
     Eigenvalues ---    0.07489   0.07534   0.07552   0.07671   0.08006
     Eigenvalues ---    0.08355   0.08554   0.08811   0.09003   0.09342
     Eigenvalues ---    0.09402   0.09417   0.09645   0.09719   0.09980
     Eigenvalues ---    0.10223   0.10698   0.11131   0.12167   0.12406
     Eigenvalues ---    0.12531   0.12841   0.12857   0.13044   0.13280
     Eigenvalues ---    0.13345   0.13446   0.14097   0.14409   0.14769
     Eigenvalues ---    0.15261   0.15735   0.15923   0.15966   0.15975
     Eigenvalues ---    0.15982   0.15989   0.15992   0.15994   0.15996
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16006   0.16025
     Eigenvalues ---    0.16055   0.16139   0.16199   0.16718   0.19551
     Eigenvalues ---    0.20020   0.20693   0.21509   0.21695   0.21758
     Eigenvalues ---    0.21915   0.21993   0.22229   0.22460   0.22722
     Eigenvalues ---    0.22802   0.23328   0.23460   0.23655   0.23783
     Eigenvalues ---    0.24525   0.24761   0.24911   0.24993   0.25000
     Eigenvalues ---    0.26805   0.27190   0.27730   0.28007   0.28079
     Eigenvalues ---    0.28119   0.28204   0.28308   0.28570   0.29531
     Eigenvalues ---    0.30694   0.30759   0.31551   0.31650   0.32632
     Eigenvalues ---    0.33581   0.33630   0.33667   0.33672   0.33752
     Eigenvalues ---    0.33758   0.33762   0.33854   0.33903   0.33988
     Eigenvalues ---    0.34012   0.34029   0.34043   0.34056   0.34069
     Eigenvalues ---    0.34093   0.34110   0.34144   0.34166   0.34169
     Eigenvalues ---    0.34286   0.34287   0.34292   0.34301   0.34380
     Eigenvalues ---    0.34626   0.34682   0.35060   0.36239   0.36304
     Eigenvalues ---    0.36318   0.36349   0.36777   0.37177   0.37226
     Eigenvalues ---    0.37231   0.37244   0.37258   0.37502   0.38288
     Eigenvalues ---    0.39152   0.39689   0.42365   0.42654   0.45160
     Eigenvalues ---    0.45249   0.45471   0.45590   0.45603   0.45622
     Eigenvalues ---    0.47663   0.48682   0.48813   0.49071   0.49373
     Eigenvalues ---    0.49444   0.54890   0.55342   0.55729   0.56658
     Eigenvalues ---    0.70778   0.71366   0.72664   0.752481000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.16145033D-03 EMin= 1.59333466D-03
 Quartic linear search produced a step of  0.01172.
 Iteration  1 RMS(Cart)=  0.14685428 RMS(Int)=  0.00231784
 Iteration  2 RMS(Cart)=  0.00533229 RMS(Int)=  0.00010646
 Iteration  3 RMS(Cart)=  0.00000733 RMS(Int)=  0.00010637
 Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.00010637
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00018   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00006   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00050   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00015   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00009   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00020   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00025   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00041   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00004   0.00000   0.00000   0.00000  -2.60749
    R1        2.91591   0.00049   0.00000   0.00167   0.00163   2.91753
    R2        2.07466   0.00016  -0.00001  -0.00021  -0.00019   2.07447
    R3        2.07897  -0.00009   0.00000  -0.00031  -0.00029   2.07868
    R4        2.07512  -0.00016   0.00000  -0.00047  -0.00049   2.07463
    R5        2.92367  -0.00051  -0.00001  -0.00205  -0.00203   2.92164
    R6        2.07802   0.00002   0.00000   0.00012   0.00012   2.07814
    R7        2.07289  -0.00010   0.00000  -0.00035  -0.00035   2.07254
    R8        2.88927   0.00035   0.00000   0.00142   0.00145   2.89072
    R9        2.07202   0.00013   0.00000   0.00059   0.00059   2.07261
   R10        2.07933   0.00005   0.00000   0.00039   0.00039   2.07972
   R11        2.41543  -0.00073  -0.00002  -0.00199  -0.00211   2.41332
   R12        2.51826   0.00041   0.00002   0.00212   0.00212   2.52039
   R13        4.01454   0.00032   0.00008   0.01386   0.01393   4.02847
   R14        2.63291   0.00044   0.00002   0.00247   0.00257   2.63547
   R15        2.91717  -0.00040   0.00000  -0.00142  -0.00144   2.91573
   R16        2.07185  -0.00004   0.00000   0.00003   0.00005   2.07190
   R17        2.07079  -0.00013   0.00000  -0.00007  -0.00001   2.07079
   R18        2.07344  -0.00001   0.00000  -0.00017  -0.00023   2.07321
   R19        2.84675  -0.00041   0.00001  -0.00104  -0.00110   2.84565
   R20        2.07945   0.00003   0.00000   0.00023   0.00023   2.07968
   R21        2.08026  -0.00004   0.00000   0.00005   0.00005   2.08031
   R22        2.62144  -0.00054   0.00002  -0.00034  -0.00040   2.62104
   R23        2.65730  -0.00023  -0.00001  -0.00093  -0.00093   2.65637
   R24        2.65285   0.00036   0.00001   0.00146   0.00140   2.65425
   R25        2.03438   0.00004   0.00000   0.00010   0.00010   2.03448
   R26        2.59648  -0.00047  -0.00001  -0.00146  -0.00144   2.59504
   R27        1.91289  -0.00008   0.00000  -0.00006  -0.00006   1.91283
   R28        2.53126  -0.00035   0.00000  -0.00060  -0.00059   2.53066
   R29        2.03632  -0.00012   0.00000  -0.00023  -0.00023   2.03609
   R30        4.02516  -0.00018  -0.00008  -0.00749  -0.00762   4.01754
   R31        2.91575   0.00041   0.00001   0.00210   0.00216   2.91792
   R32        2.07275  -0.00005   0.00000  -0.00038  -0.00042   2.07233
   R33        2.07286  -0.00014   0.00000  -0.00035  -0.00034   2.07251
   R34        2.07048  -0.00009   0.00000   0.00004   0.00005   2.07053
   R35        2.84391   0.00087   0.00000   0.00247   0.00246   2.84637
   R36        2.07920  -0.00002   0.00000  -0.00011  -0.00011   2.07909
   R37        2.08029  -0.00033   0.00000  -0.00064  -0.00063   2.07966
   R38        2.62130   0.00089  -0.00002   0.00004  -0.00004   2.62125
   R39        2.65663   0.00003   0.00000   0.00070   0.00073   2.65735
   R40        2.65241  -0.00033   0.00000  -0.00100  -0.00104   2.65137
   R41        2.03609  -0.00011   0.00000  -0.00044  -0.00044   2.03565
   R42        2.60030   0.00021   0.00000   0.00095   0.00100   2.60130
   R43        1.91305  -0.00002   0.00000  -0.00014  -0.00014   1.91291
   R44        2.52857  -0.00051   0.00000  -0.00095  -0.00095   2.52763
   R45        2.03571   0.00000   0.00000  -0.00028  -0.00028   2.03543
   R46        4.04189  -0.00039  -0.00001  -0.00318  -0.00322   4.03867
   R47        1.86180  -0.00010   0.00000  -0.00005   0.00003   1.86183
   R48        2.06393  -0.00029   0.00004   0.00200   0.00212   2.06606
   R49        3.82353   0.00194   0.00009   0.01549   0.01561   3.83914
   R50        2.39883   0.00016   0.00001   0.00070   0.00070   2.39953
   R51        2.58047  -0.00040  -0.00001  -0.00125  -0.00126   2.57921
   R52        2.86787  -0.00004   0.00001   0.00035   0.00035   2.86822
   R53        4.26880  -0.00020   0.00009   0.00612   0.00621   4.27501
   R54        2.77415   0.00014  -0.00001  -0.00074  -0.00074   2.77342
   R55        1.91458  -0.00008   0.00000  -0.00004  -0.00004   1.91455
   R56        2.90066   0.00006   0.00000  -0.00057  -0.00058   2.90007
   R57        2.07500  -0.00012   0.00000  -0.00030  -0.00030   2.07469
   R58        2.06936  -0.00019   0.00000  -0.00047  -0.00046   2.06889
   R59        2.41640  -0.00013   0.00000  -0.00033  -0.00033   2.41607
   R60        2.54592   0.00010   0.00000   0.00037   0.00037   2.54629
   R61        4.25567   0.00243   0.00024   0.03562   0.03587   4.29154
   R62        1.91836  -0.00022   0.00000  -0.00041  -0.00041   1.91795
   R63        2.79014   0.00018   0.00000   0.00041   0.00042   2.79056
   R64        2.06867   0.00001   0.00000  -0.00018  -0.00018   2.06849
   R65        2.06363   0.00003   0.00000   0.00000   0.00000   2.06363
   R66        2.07246  -0.00016   0.00000  -0.00026  -0.00026   2.07220
   R67        2.07218  -0.00009   0.00000  -0.00022  -0.00022   2.07196
   R68        2.06846   0.00001   0.00000   0.00010   0.00010   2.06857
   R69        2.06880  -0.00002   0.00000  -0.00003  -0.00003   2.06876
   R70        4.08660   0.00064  -0.00002   0.00649   0.00646   4.09307
   R71        2.08608  -0.00221   0.00005  -0.00225  -0.00220   2.08388
   R72        2.07312  -0.00021   0.00002   0.00047   0.00049   2.07361
   R73        2.91822   0.00154   0.00001   0.00340   0.00341   2.92163
   R74        2.94158   0.00007   0.00003   0.00099   0.00102   2.94260
   R75        2.07748  -0.00046   0.00002  -0.00024  -0.00022   2.07725
   R76        2.08272  -0.00097   0.00003  -0.00062  -0.00060   2.08213
   R77        2.88392  -0.00054  -0.00002  -0.00441  -0.00443   2.87950
   R78        2.39575   0.00019  -0.00006  -0.00235  -0.00241   2.39334
   R79        2.58528  -0.00311  -0.00006  -0.01093  -0.01099   2.57429
   R80        1.91023  -0.00121   0.00004  -0.00008  -0.00004   1.91019
   R81        1.91968  -0.00206   0.00004  -0.00204  -0.00200   1.91768
   R82        2.07789  -0.00099   0.00004   0.00005   0.00009   2.07799
   R83        2.07388  -0.00126   0.00004  -0.00091  -0.00087   2.07302
   R84        2.08052  -0.00051   0.00004   0.00098   0.00102   2.08154
    A1        1.92879  -0.00004  -0.00001  -0.00027  -0.00028   1.92851
    A2        1.93676   0.00034   0.00000   0.00256   0.00256   1.93933
    A3        1.93663  -0.00002   0.00000  -0.00018  -0.00015   1.93647
    A4        1.89314  -0.00006   0.00002   0.00114   0.00112   1.89426
    A5        1.88409  -0.00005  -0.00001  -0.00167  -0.00168   1.88240
    A6        1.88268  -0.00019  -0.00001  -0.00169  -0.00169   1.88099
    A7        1.97813  -0.00022   0.00002   0.00051   0.00062   1.97874
    A8        1.90908   0.00013   0.00001   0.00186   0.00183   1.91092
    A9        1.90851   0.00020  -0.00001   0.00068   0.00064   1.90915
   A10        1.89774   0.00007  -0.00001  -0.00065  -0.00069   1.89706
   A11        1.89328  -0.00018  -0.00001  -0.00294  -0.00297   1.89031
   A12        1.87425   0.00000   0.00000   0.00052   0.00052   1.87477
   A13        1.96659   0.00002   0.00003   0.00309   0.00319   1.96978
   A14        1.94492  -0.00024   0.00002  -0.00110  -0.00107   1.94385
   A15        1.89520   0.00040  -0.00002   0.00297   0.00291   1.89811
   A16        1.90126   0.00013   0.00000  -0.00009  -0.00012   1.90115
   A17        1.87419  -0.00013  -0.00001  -0.00104  -0.00108   1.87310
   A18        1.87829  -0.00018  -0.00002  -0.00417  -0.00418   1.87412
   A19        2.09809   0.00140  -0.00001   0.00465   0.00469   2.10279
   A20        2.04574  -0.00134   0.00001  -0.00412  -0.00399   2.04175
   A21        2.13936  -0.00005  -0.00001  -0.00053  -0.00070   2.13865
   A22        1.82863  -0.00027   0.00000  -0.00155  -0.00174   1.82690
   A23        1.83031   0.00071   0.00005   0.00601   0.00599   1.83630
   A24        1.93840   0.00006   0.00000   0.00038   0.00038   1.93878
   A25        1.92458  -0.00032  -0.00001  -0.00265  -0.00268   1.92190
   A26        1.94020   0.00017   0.00000   0.00131   0.00135   1.94155
   A27        1.88528   0.00011   0.00000   0.00043   0.00038   1.88566
   A28        1.89227  -0.00011   0.00001   0.00001   0.00005   1.89232
   A29        1.88120   0.00008   0.00000   0.00054   0.00054   1.88174
   A30        1.97069   0.00019   0.00003   0.00168   0.00155   1.97224
   A31        1.90180  -0.00003  -0.00001   0.00009   0.00016   1.90196
   A32        1.90747   0.00004   0.00000   0.00037   0.00038   1.90785
   A33        1.90761  -0.00015  -0.00001  -0.00163  -0.00160   1.90602
   A34        1.91534  -0.00011  -0.00001  -0.00104  -0.00101   1.91433
   A35        1.85745   0.00005   0.00000   0.00048   0.00046   1.85791
   A36        2.31216   0.00079   0.00001   0.00305   0.00293   2.31509
   A37        2.14384  -0.00094  -0.00001  -0.00368  -0.00358   2.14026
   A38        1.82703   0.00016   0.00000   0.00061   0.00063   1.82766
   A39        1.91647  -0.00020  -0.00001  -0.00132  -0.00131   1.91516
   A40        2.25572   0.00012   0.00001   0.00118   0.00119   2.25691
   A41        2.11050   0.00008   0.00000   0.00017   0.00016   2.11067
   A42        1.90075   0.00003   0.00001   0.00048   0.00046   1.90122
   A43        2.18857   0.00003   0.00000   0.00060   0.00062   2.18919
   A44        2.19354  -0.00007  -0.00001  -0.00101  -0.00101   2.19253
   A45        1.91571   0.00005   0.00000  -0.00013  -0.00015   1.91556
   A46        2.18089   0.00000   0.00000  -0.00003  -0.00003   2.18086
   A47        2.18595  -0.00005   0.00000   0.00033   0.00034   2.18630
   A48        1.86479  -0.00004   0.00000   0.00036   0.00037   1.86516
   A49        2.16820   0.00005  -0.00003  -0.00156  -0.00168   2.16652
   A50        2.22382  -0.00001   0.00003   0.00235   0.00245   2.22627
   A51        1.94103   0.00007   0.00000   0.00049   0.00049   1.94152
   A52        1.94481  -0.00025   0.00000  -0.00171  -0.00173   1.94307
   A53        1.92163   0.00041   0.00001   0.00319   0.00318   1.92481
   A54        1.88841   0.00009   0.00000   0.00035   0.00038   1.88878
   A55        1.87913  -0.00021   0.00000  -0.00115  -0.00113   1.87800
   A56        1.88667  -0.00012   0.00000  -0.00125  -0.00126   1.88541
   A57        1.96789   0.00043  -0.00003   0.00035   0.00027   1.96815
   A58        1.90977  -0.00024   0.00000  -0.00146  -0.00142   1.90835
   A59        1.90407  -0.00017   0.00002  -0.00007  -0.00006   1.90401
   A60        1.91211  -0.00006   0.00001   0.00083   0.00085   1.91296
   A61        1.91107  -0.00003   0.00001   0.00160   0.00163   1.91269
   A62        1.85554   0.00005  -0.00001  -0.00136  -0.00137   1.85417
   A63        2.31358  -0.00015  -0.00001  -0.00145  -0.00155   2.31203
   A64        2.14235   0.00055   0.00001   0.00356   0.00366   2.14601
   A65        1.82708  -0.00039  -0.00001  -0.00211  -0.00212   1.82495
   A66        1.91707   0.00015   0.00001   0.00207   0.00211   1.91918
   A67        2.25009   0.00002  -0.00001  -0.00068  -0.00070   2.24939
   A68        2.11603  -0.00017   0.00000  -0.00139  -0.00141   2.11462
   A69        1.89971  -0.00001   0.00000   0.00079   0.00078   1.90049
   A70        2.19034  -0.00001   0.00000  -0.00068  -0.00072   2.18962
   A71        2.19306   0.00003   0.00000   0.00005   0.00002   2.19308
   A72        1.91583   0.00027  -0.00001  -0.00021  -0.00025   1.91558
   A73        2.18855  -0.00021   0.00001   0.00042   0.00042   2.18896
   A74        2.17865  -0.00007  -0.00001  -0.00039  -0.00041   2.17824
   A75        1.86509  -0.00001   0.00000  -0.00053  -0.00053   1.86456
   A76        2.20996  -0.00051  -0.00002  -0.00410  -0.00431   2.20565
   A77        2.20115   0.00052   0.00003   0.00571   0.00588   2.20704
   A78        1.76197  -0.00026   0.00000  -0.00389  -0.00424   1.75773
   A79        2.18555  -0.00089  -0.00006  -0.01116  -0.01156   2.17400
   A80        2.07926   0.00073  -0.00015  -0.01339  -0.01381   2.06546
   A81        2.10376   0.00082   0.00002   0.00396   0.00418   2.10794
   A82        2.13581   0.00036   0.00001   0.00083   0.00078   2.13659
   A83        2.10855  -0.00033   0.00000  -0.00087  -0.00085   2.10770
   A84        2.03861  -0.00002   0.00000   0.00004   0.00006   2.03868
   A85        2.34946   0.00065   0.00000   0.00559   0.00556   2.35503
   A86        2.15693   0.00034  -0.00002  -0.00194  -0.00200   2.15493
   A87        2.06430  -0.00025   0.00001   0.00044   0.00046   2.06477
   A88        2.06063  -0.00008   0.00001   0.00182   0.00184   2.06248
   A89        1.97854  -0.00032  -0.00002  -0.00341  -0.00347   1.97507
   A90        1.90823   0.00050  -0.00001   0.00158   0.00157   1.90980
   A91        1.89801  -0.00026   0.00002  -0.00029  -0.00025   1.89776
   A92        1.82030  -0.00010  -0.00001   0.00180   0.00180   1.82211
   A93        1.95231   0.00028   0.00002   0.00057   0.00061   1.95291
   A94        1.90398  -0.00007   0.00000  -0.00005  -0.00006   1.90392
   A95        2.09190  -0.00005  -0.00001   0.00010   0.00002   2.09192
   A96        2.04043   0.00037   0.00000   0.00028   0.00028   2.04071
   A97        2.14956  -0.00034   0.00001  -0.00093  -0.00091   2.14865
   A98        2.07275   0.00082  -0.00008  -0.00467  -0.00475   2.06800
   A99        2.06521  -0.00021   0.00001   0.00077   0.00076   2.06598
   A100       2.15608   0.00019   0.00000  -0.00040  -0.00042   2.15566
   A101       2.03866   0.00008   0.00001   0.00158   0.00157   2.04023
   A102       1.91170  -0.00018   0.00000  -0.00116  -0.00116   1.91053
   A103       1.89454  -0.00019   0.00000  -0.00109  -0.00109   1.89344
   A104       1.89953   0.00025   0.00001   0.00362   0.00363   1.90315
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   A108       1.90359  -0.00010   0.00000  -0.00071  -0.00071   1.90288
   A109       1.90536   0.00015   0.00000   0.00083   0.00083   1.90618
   A110       1.97713  -0.00005   0.00000  -0.00018  -0.00018   1.97695
   A111       1.87580  -0.00004   0.00000  -0.00037  -0.00037   1.87543
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   A114       1.73505   0.00028   0.00003   0.00104   0.00094   1.73599
   A115       1.64761  -0.00096   0.00008   0.00608   0.00621   1.65382
   A116       1.54149  -0.00036  -0.00002  -0.00673  -0.00668   1.53480
   A117       1.61723   0.00051   0.00007   0.01039   0.01042   1.62766
   A118       1.55828   0.00038   0.00003   0.00136   0.00142   1.55970
   A119       1.48176  -0.00090  -0.00005  -0.00611  -0.00607   1.47568
   A120       1.55220  -0.00122  -0.00008  -0.01207  -0.01213   1.54007
   A121       1.67376  -0.00046   0.00002  -0.00012  -0.00017   1.67359
   A122       1.43383   0.00166  -0.00005   0.00049   0.00045   1.43428
   A123       1.49519   0.00128   0.00001   0.00996   0.00996   1.50515
   A124       1.45530  -0.00069  -0.00004  -0.00632  -0.00639   1.44892
   A125       1.67134   0.00057  -0.00001   0.00324   0.00316   1.67451
   A126       1.82787   0.00112   0.00005   0.01097   0.01112   1.83899
   A127       1.91580  -0.00117  -0.00003   0.00182   0.00155   1.91736
   A128       1.92235  -0.00048   0.00004   0.01061   0.01051   1.93285
   A129       1.86770  -0.00111  -0.00005  -0.01603  -0.01606   1.85164
   A130       1.90584  -0.00212  -0.00006  -0.02367  -0.02367   1.88217
   A131       2.01424   0.00351   0.00005   0.01487   0.01477   2.02901
   A132       1.95598  -0.00260   0.00000  -0.01916  -0.01911   1.93687
   A133       1.92057  -0.00204   0.00000  -0.00377  -0.00404   1.91653
   A134       2.05103   0.00638  -0.00004   0.01905   0.01892   2.06995
   A135       1.82394   0.00164   0.00004   0.00983   0.00990   1.83384
   A136       1.84018  -0.00237  -0.00007  -0.01834  -0.01831   1.82186
   A137       1.85581  -0.00138   0.00009   0.01279   0.01275   1.86856
   A138       2.68226  -0.00034   0.00006   0.00611   0.00614   2.68841
   A139       2.09707  -0.00256   0.00006  -0.00586  -0.00678   2.09029
   A140       2.07180   0.00539  -0.00001   0.01811   0.01710   2.08890
   A141       2.11373  -0.00279  -0.00005  -0.00960  -0.01062   2.10311
   A142       2.10538   0.00199  -0.00006   0.00781   0.00759   2.11297
   A143       2.08118  -0.00090   0.00002  -0.00102  -0.00116   2.08002
   A144       2.09303  -0.00103   0.00002  -0.00415  -0.00429   2.08874
   A145       1.94303   0.00005   0.00000   0.00236   0.00231   1.94534
   A146       1.94201  -0.00110   0.00000  -0.00962  -0.00961   1.93239
   A147       1.97128   0.00133   0.00002   0.00878   0.00876   1.98004
   A148       1.86893   0.00044  -0.00001   0.00125   0.00124   1.87018
   A149       1.87669  -0.00007   0.00004   0.00796   0.00791   1.88461
   A150       1.85643  -0.00069  -0.00005  -0.01109  -0.01113   1.84530
   A151       2.89851  -0.00092  -0.00004  -0.00176  -0.00177   2.89674
   A152       3.21681  -0.00061  -0.00002  -0.00507  -0.00514   3.21167
   A153       3.38266  -0.00068   0.00012   0.00712   0.00714   3.38981
   A154       3.15872   0.00015   0.00005   0.00366   0.00374   3.16246
   A155       3.13261   0.00000   0.00002   0.00649   0.00659   3.13920
   A156       3.28822   0.00103   0.00006   0.01306   0.01310   3.30131
   A157       3.22508  -0.00015   0.00005  -0.00053  -0.00055   3.22453
   A158       3.17031   0.00082   0.00004   0.01026   0.01025   3.18056
    D1        1.08217  -0.00001   0.00009   0.00485   0.00492   1.08709
    D2       -3.08035   0.00003   0.00009   0.00570   0.00578  -3.07457
    D3       -1.03237   0.00022   0.00009   0.00778   0.00784  -1.02453
    D4       -1.01869  -0.00013   0.00007   0.00191   0.00200  -1.01669
    D5        1.10197  -0.00009   0.00007   0.00276   0.00286   1.10483
    D6       -3.13323   0.00010   0.00007   0.00484   0.00492  -3.12831
    D7       -3.11159  -0.00011   0.00007   0.00246   0.00253  -3.10906
    D8       -0.99093  -0.00007   0.00007   0.00331   0.00339  -0.98754
    D9        1.05705   0.00012   0.00007   0.00540   0.00545   1.06250
   D10       -1.12602   0.00007  -0.00023  -0.01608  -0.01633  -1.14235
   D11        1.01743   0.00007  -0.00019  -0.01475  -0.01494   1.00249
   D12        3.08330  -0.00005  -0.00022  -0.01866  -0.01888   3.06441
   D13        3.03016  -0.00001  -0.00024  -0.01833  -0.01859   3.01157
   D14       -1.10958  -0.00001  -0.00021  -0.01700  -0.01720  -1.12678
   D15        0.95628  -0.00013  -0.00023  -0.02090  -0.02114   0.93514
   D16        0.99707   0.00005  -0.00023  -0.01698  -0.01722   0.97985
   D17        3.14052   0.00005  -0.00020  -0.01565  -0.01583   3.12469
   D18       -1.07680  -0.00007  -0.00022  -0.01956  -0.01978  -1.09657
   D19       -0.76266   0.00000   0.00037   0.03629   0.03670  -0.72597
   D20        2.37869  -0.00013   0.00041   0.03569   0.03617   2.41486
   D21       -2.93036   0.00021   0.00033   0.03562   0.03594  -2.89442
   D22        0.21100   0.00008   0.00036   0.03502   0.03541   0.24640
   D23        1.32343   0.00042   0.00036   0.04113   0.04149   1.36492
   D24       -1.81840   0.00029   0.00040   0.04053   0.04096  -1.77744
   D25        3.05011   0.00038   0.00023   0.03061   0.03085   3.08096
   D26       -0.09124   0.00051   0.00019   0.03125   0.03141  -0.05983
   D27       -3.06488  -0.00037  -0.00029  -0.02986  -0.03026  -3.09513
   D28        0.07647  -0.00050  -0.00026  -0.03048  -0.03080   0.04568
   D29        0.07650  -0.00014   0.00012  -0.00895  -0.00884   0.06767
   D30       -0.01497   0.00031   0.00029   0.02094   0.02125   0.00628
   D31        2.39449  -0.00099   0.00005  -0.01213  -0.01202   2.38248
   D32       -1.04527   0.00002  -0.00001  -0.00046  -0.00054  -1.04581
   D33        1.07781  -0.00006  -0.00001  -0.00136  -0.00143   1.07638
   D34        3.10091   0.00000  -0.00001  -0.00054  -0.00058   3.10033
   D35       -3.13458   0.00004   0.00000   0.00048   0.00049  -3.13408
   D36       -1.01150  -0.00004   0.00000  -0.00041  -0.00039  -1.01189
   D37        1.01160   0.00002  -0.00001   0.00041   0.00046   1.01205
   D38        1.06324   0.00004   0.00000   0.00070   0.00071   1.06395
   D39       -3.09686  -0.00004   0.00000  -0.00020  -0.00018  -3.09704
   D40       -1.07377   0.00002   0.00000   0.00062   0.00067  -1.07310
   D41       -0.08068  -0.00008  -0.00001  -0.00281  -0.00277  -0.08344
   D42        3.03910  -0.00011  -0.00001  -0.00406  -0.00400   3.03509
   D43       -2.20047  -0.00008  -0.00001  -0.00288  -0.00287  -2.20335
   D44        0.91930  -0.00010  -0.00002  -0.00413  -0.00411   0.91519
   D45        2.05193   0.00002   0.00000  -0.00194  -0.00194   2.04998
   D46       -1.11149  -0.00001  -0.00001  -0.00318  -0.00318  -1.11467
   D47        3.11899  -0.00013   0.00003   0.00169   0.00177   3.12076
   D48        0.01115  -0.00002   0.00001   0.00039   0.00040   0.01155
   D49       -0.00365  -0.00009   0.00004   0.00282   0.00290  -0.00076
   D50       -3.11149   0.00001   0.00001   0.00153   0.00153  -3.10996
   D51       -3.11930   0.00012  -0.00003  -0.00082  -0.00090  -3.12020
   D52       -0.00375   0.00006   0.00001   0.00208   0.00207  -0.00167
   D53        0.00566   0.00011  -0.00004  -0.00173  -0.00180   0.00386
   D54        3.12121   0.00005   0.00000   0.00117   0.00117   3.12238
   D55        0.00030   0.00004  -0.00003  -0.00291  -0.00297  -0.00266
   D56       -2.91185   0.00004  -0.00007  -0.00818  -0.00831  -2.92016
   D57        3.11142  -0.00006  -0.00001  -0.00171  -0.00170   3.10972
   D58        0.19927  -0.00006  -0.00004  -0.00698  -0.00705   0.19222
   D59       -0.00577  -0.00009   0.00002  -0.00002   0.00002  -0.00575
   D60        3.09923  -0.00002   0.00004   0.00489   0.00496   3.10419
   D61       -3.12123  -0.00003  -0.00002  -0.00296  -0.00299  -3.12422
   D62       -0.01622   0.00005   0.00001   0.00194   0.00195  -0.01428
   D63        0.00335   0.00003   0.00001   0.00176   0.00177   0.00512
   D64        2.90592   0.00004   0.00003   0.00656   0.00663   2.91255
   D65       -3.10152  -0.00005  -0.00002  -0.00316  -0.00318  -3.10470
   D66       -0.19895  -0.00004   0.00001   0.00165   0.00168  -0.19727
   D67       -2.00637   0.00021  -0.00002  -0.00786  -0.00784  -2.01421
   D68        1.05173   0.00036  -0.00007  -0.00734  -0.00729   1.04444
   D69        2.72357  -0.00011  -0.00005  -0.00809  -0.00813   2.71544
   D70       -0.44674  -0.00093  -0.00009  -0.01835  -0.01838  -0.46512
   D71        1.41284   0.00021  -0.00006  -0.01381  -0.01386   1.39898
   D72       -1.81225   0.00036  -0.00010  -0.01329  -0.01331  -1.82556
   D73       -0.14040  -0.00011  -0.00009  -0.01404  -0.01416  -0.15456
   D74        2.97247  -0.00093  -0.00013  -0.02430  -0.02440   2.94807
   D75       -1.05942  -0.00001  -0.00003  -0.00178  -0.00181  -1.06122
   D76        3.09115  -0.00005  -0.00002  -0.00204  -0.00206   3.08909
   D77        1.06780   0.00012  -0.00002   0.00044   0.00041   1.06820
   D78        1.04914  -0.00002  -0.00003  -0.00218  -0.00218   1.04696
   D79       -1.08349  -0.00006  -0.00003  -0.00243  -0.00243  -1.08592
   D80       -3.10683   0.00011  -0.00003   0.00005   0.00003  -3.10680
   D81       -3.14081  -0.00006  -0.00003  -0.00274  -0.00278   3.13960
   D82        1.00976  -0.00010  -0.00002  -0.00299  -0.00303   1.00673
   D83       -1.01359   0.00007  -0.00003  -0.00051  -0.00057  -1.01416
   D84        0.28541  -0.00003  -0.00006  -0.01083  -0.01091   0.27450
   D85       -2.87989   0.00000  -0.00007  -0.01148  -0.01159  -2.89148
   D86        2.41672  -0.00009  -0.00007  -0.01186  -0.01194   2.40478
   D87       -0.74859  -0.00006  -0.00009  -0.01252  -0.01261  -0.76120
   D88       -1.83785  -0.00008  -0.00006  -0.01211  -0.01217  -1.85002
   D89        1.28003  -0.00005  -0.00008  -0.01277  -0.01285   1.26718
   D90        3.11964   0.00014   0.00001   0.00175   0.00174   3.12138
   D91       -0.01988   0.00012  -0.00002   0.00165   0.00162  -0.01826
   D92       -0.00133   0.00011   0.00002   0.00226   0.00226   0.00093
   D93       -3.14085   0.00009  -0.00001   0.00216   0.00215  -3.13871
   D94       -3.12213  -0.00023  -0.00001  -0.00483  -0.00482  -3.12695
   D95        0.00707   0.00015   0.00003   0.00870   0.00874   0.01581
   D96        0.00141  -0.00021  -0.00002  -0.00535  -0.00535  -0.00394
   D97        3.13060   0.00017   0.00002   0.00819   0.00821   3.13881
   D98        0.00077   0.00003  -0.00002   0.00170   0.00169   0.00247
   D99        3.02123   0.00004   0.00010   0.01147   0.01158   3.03281
   D100       3.14048   0.00005   0.00001   0.00179   0.00180  -3.14091
   D101      -0.12224   0.00005   0.00013   0.01156   0.01168  -0.11056
   D102      -0.00099   0.00024   0.00001   0.00670   0.00671   0.00572
   D103      -3.12376   0.00047   0.00006   0.01737   0.01742  -3.10635
   D104      -3.13016  -0.00014  -0.00003  -0.00685  -0.00688  -3.13704
   D105       0.03025   0.00009   0.00002   0.00381   0.00383   0.03408
   D106       0.00014  -0.00017   0.00000  -0.00512  -0.00512  -0.00498
   D107      -3.02110  -0.00008  -0.00011  -0.01397  -0.01410  -3.03521
   D108       3.12304  -0.00039  -0.00004  -0.01570  -0.01574   3.10731
   D109       0.10180  -0.00031  -0.00016  -0.02454  -0.02472   0.07708
   D110       0.38302   0.00049   0.00079   0.05522   0.05595   0.43897
   D111       1.92204   0.00019   0.00078   0.04860   0.04939   1.97143
   D112      -2.90519  -0.00053   0.00074   0.04216   0.04285  -2.86234
   D113      -1.23176   0.00018   0.00073   0.04669   0.04740  -1.18436
   D114      -2.90222   0.00044   0.00093   0.06621   0.06710  -2.83512
   D115      -1.36320   0.00014   0.00091   0.05960   0.06054  -1.30267
   D116       0.09275  -0.00058   0.00087   0.05315   0.05400   0.14675
   D117       1.76618   0.00013   0.00087   0.05768   0.05855   1.82473
   D118      -0.02522  -0.00010  -0.00022  -0.01054  -0.01082  -0.03604
   D119      -2.43453  -0.00001   0.00010   0.02822   0.02824  -2.40629
   D120       0.01591  -0.00042  -0.00004  -0.00865  -0.00857   0.00734
   D121      -1.53329   0.00007  -0.00003  -0.00248  -0.00244  -1.53573
   D122      -2.97252   0.00049   0.00002   0.00386   0.00397  -2.96855
   D123       1.62758   0.00025   0.00003   0.00209   0.00226   1.62984
   D124      -2.27542   0.00021   0.00027   0.03281   0.03303  -2.24239
   D125       2.45856   0.00071   0.00028   0.03898   0.03916   2.49772
   D126       1.01933   0.00113   0.00033   0.04532   0.04557   1.06490
   D127      -0.66376   0.00089   0.00034   0.04355   0.04386  -0.61990
   D128       0.78348  -0.00067  -0.00004  -0.00898  -0.00904   0.77445
   D129      -2.38092  -0.00038  -0.00007  -0.00920  -0.00928  -2.39021
   D130       0.09076   0.00013  -0.00003  -0.00543  -0.00546   0.08530
   D131      -3.10714   0.00038  -0.00001   0.00149   0.00147  -3.10567
   D132      -3.02888  -0.00014   0.00000  -0.00521  -0.00521  -3.03410
   D133       0.05640   0.00011   0.00001   0.00171   0.00172   0.05812
   D134      -1.15379  -0.00014   0.00003   0.00182   0.00185  -1.15193
   D135       0.89111  -0.00016   0.00003   0.00145   0.00147   0.89258
   D136       3.01864  -0.00009   0.00003   0.00223   0.00226   3.02090
   D137       1.96622   0.00013   0.00000   0.00163   0.00163   1.96785
   D138      -2.27207   0.00012   0.00000   0.00125   0.00125  -2.27082
   D139      -0.14454   0.00018   0.00000   0.00203   0.00204  -0.14250
   D140       3.13845  -0.00008   0.00009   0.01208   0.01202  -3.13272
   D141       1.40294  -0.00036   0.00005   0.01097   0.01101   1.41395
   D142      -1.49972  -0.00108   0.00017   0.01751   0.01759  -1.48213
   D143      -0.07967   0.00058   0.00011   0.01726   0.01729  -0.06238
   D144       0.54159  -0.00030  -0.00003  -0.05628  -0.05594   0.48565
   D145      -1.41000   0.00027  -0.00006  -0.00654  -0.00658  -1.41658
   D146       0.61262   0.00028  -0.00009  -0.00531  -0.00540   0.60722
   D147       2.68990   0.00034  -0.00008  -0.00462  -0.00469   2.68520
   D148       1.78779   0.00002  -0.00007  -0.01340  -0.01347   1.77432
   D149      -2.47278   0.00004  -0.00010  -0.01217  -0.01228  -2.48506
   D150      -0.39550   0.00009  -0.00010  -0.01148  -0.01158  -0.40708
   D151       0.74262   0.00055   0.00005   0.01929   0.01933   0.76195
   D152      -2.45182   0.00037   0.00016   0.00786   0.00801  -2.44381
   D153      -1.33137   0.00018   0.00008   0.01804   0.01812  -1.31324
   D154       1.75738  -0.00001   0.00019   0.00660   0.00680   1.76418
   D155       2.89640   0.00017   0.00008   0.01675   0.01682   2.91322
   D156      -0.29804  -0.00001   0.00019   0.00532   0.00550  -0.29254
   D157       0.93884  -0.00083   0.00000  -0.01415  -0.01413   0.92470
   D158      -2.14646  -0.00066  -0.00011  -0.00201  -0.00212  -2.14858
   D159      -0.02340  -0.00018  -0.00006   0.00126   0.00120  -0.02220
   D160      -2.92740  -0.00049  -0.00015  -0.00873  -0.00889  -2.93629
   D161       3.06344  -0.00036   0.00005  -0.01055  -0.01050   3.05295
   D162       0.15944  -0.00067  -0.00004  -0.02054  -0.02058   0.13886
   D163      -2.78221  -0.00049  -0.00011  -0.00610  -0.00620  -2.78841
   D164       0.47782  -0.00053  -0.00004  -0.00268  -0.00271   0.47511
   D165      -1.21371   0.00006  -0.00007  -0.00346  -0.00346  -1.21716
   D166       1.95795   0.00088  -0.00003   0.00701   0.00699   1.96494
   D167      -2.52406   0.00011  -0.00007  -0.01238  -0.01244  -2.53651
   D168      -0.43776  -0.00005  -0.00007  -0.01395  -0.01402  -0.45178
   D169       1.63844   0.00002  -0.00007  -0.01343  -0.01350   1.62494
   D170       0.85179  -0.00016  -0.00016  -0.02214  -0.02229   0.82950
   D171       2.93809  -0.00032  -0.00016  -0.02370  -0.02386   2.91423
   D172      -1.26889  -0.00026  -0.00016  -0.02318  -0.02335  -1.29224
   D173      -2.59782  -0.00038  -0.00010  -0.07173  -0.07177  -2.66958
   D174      -0.86343  -0.00015  -0.00007  -0.07134  -0.07159  -0.93502
   D175       2.04099   0.00057  -0.00018  -0.07749  -0.07776   1.96322
   D176       0.61597  -0.00120  -0.00013  -0.07881  -0.07908   0.53689
   D177       1.21152   0.00012  -0.00133  -0.04487  -0.04624   1.16528
   D178      -3.05021  -0.00070  -0.00128  -0.04662  -0.04790  -3.09811
   D179      -0.92378   0.00051  -0.00120  -0.01810  -0.01930  -0.94308
   D180      -0.76260  -0.00005  -0.00136  -0.05022  -0.05160  -0.81420
   D181       1.25885  -0.00087  -0.00130  -0.05197  -0.05326   1.20560
   D182      -2.89791   0.00035  -0.00122  -0.02345  -0.02466  -2.92257
   D183      -2.88728   0.00121  -0.00127  -0.01751  -0.01879  -2.90607
   D184      -0.86582   0.00039  -0.00122  -0.01926  -0.02045  -0.88627
   D185       1.26060   0.00160  -0.00114   0.00926   0.00815   1.26875
   D186       2.57548   0.00092   0.00094   0.11657   0.11761   2.69309
   D187      -1.62441   0.00078   0.00093   0.11330   0.11432  -1.51009
   D188       0.46208   0.00003   0.00088   0.09828   0.09922   0.56130
   D189      -1.70956   0.00081   0.00099   0.12226   0.12324  -1.58632
   D190       0.37374   0.00067   0.00098   0.11899   0.11994   0.49368
   D191       2.46023  -0.00008   0.00093   0.10396   0.10484   2.56507
   D192       0.39448   0.00017   0.00091   0.09364   0.09452   0.48900
   D193       2.47778   0.00003   0.00090   0.09038   0.09123   2.56901
   D194      -1.71892  -0.00072   0.00085   0.07535   0.07613  -1.64279
   D195       2.88359  -0.00107   0.00025  -0.04882  -0.04882   2.83477
   D196      -0.29447   0.00028  -0.00045   0.03301   0.03259  -0.26188
   D197       0.68998  -0.00017   0.00034  -0.02145  -0.02127   0.66871
   D198      -2.48808   0.00118  -0.00035   0.06038   0.06014  -2.42794
   D199      -1.24013  -0.00045   0.00029  -0.02997  -0.02969  -1.26982
   D200       1.86500   0.00090  -0.00040   0.05186   0.05172   1.91672
   D201      -2.21111   0.00094   0.00016   0.09678   0.09642  -2.11469
   D202       0.96784  -0.00062   0.00087   0.01236   0.01375   0.98159
   D203      -0.03567  -0.00037   0.00016  -0.03276  -0.03264  -0.06831
   D204      -3.08620  -0.00113   0.00042  -0.06588  -0.06550   3.13148
   D205       3.06909   0.00100  -0.00054   0.04997   0.04947   3.11856
   D206       0.01856   0.00024  -0.00028   0.01685   0.01660   0.03517
         Item               Value     Threshold  Converged?
 Maximum Force            0.006379     0.000450     NO 
 RMS     Force            0.000731     0.000300     NO 
 Maximum Displacement     0.943156     0.001800     NO 
 RMS     Displacement     0.147507     0.001200     NO 
 Predicted change in Energy=-1.333492D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.562974   -1.363714    0.084638
      2          6           0        6.088007   -0.088484   -0.609431
      3          6           0        5.308617    1.188070   -0.217925
      4          6           0        3.853881    1.164499   -0.690344
      5          8           0        3.557220    0.726032   -1.852523
      6          8           0        2.933371    1.617065    0.162113
      7          6           0        2.128712   -4.409047   -2.857282
      8          6           0        0.825609   -4.112489   -3.628407
      9          6           0        0.031237   -2.982451   -3.028760
     10          6           0        0.198983   -2.221168   -1.881563
     11          7           0       -1.123287   -2.460849   -3.637839
     12          6           0       -1.604187   -1.428538   -2.870478
     13          7           0       -0.823811   -1.262422   -1.794934
     14          6           0       -4.379933   -3.885097    2.218040
     15          6           0       -4.894600   -2.457671    2.504055
     16          6           0       -4.004643   -1.389985    1.923748
     17          6           0       -2.997663   -1.426207    0.970466
     18          7           0       -4.094971   -0.035677    2.291337
     19          6           0       -3.164991    0.683465    1.575199
     20          7           0       -2.487945   -0.135607    0.762917
     21          1           0        4.523827   -1.561102   -0.209112
     22          1           0        5.604025   -1.264532    1.179377
     23          1           0        6.163914   -2.238786   -0.195335
     24          1           0        7.148976    0.055443   -0.358463
     25          1           0        6.021866   -0.212508   -1.697127
     26          1           0        5.327927    1.351424    0.866450
     27          1           0        5.792349    2.056672   -0.689868
     28          1           0        2.786080   -3.531715   -2.841575
     29          1           0        2.671594   -5.231332   -3.336796
     30          1           0        1.919327   -4.703964   -1.821520
     31          1           0        1.075286   -3.865927   -4.671483
     32          1           0        0.207606   -5.022861   -3.662614
     33          1           0        0.976860   -2.269171   -1.138816
     34          1           0       -1.521540   -2.781173   -4.511559
     35          1           0       -2.461996   -0.824535   -3.115933
     36          1           0       -4.329970   -4.080886    1.140188
     37          1           0       -3.380389   -4.041097    2.641579
     38          1           0       -5.054559   -4.627517    2.658728
     39          1           0       -4.983590   -2.313429    3.591129
     40          1           0       -5.911095   -2.352947    2.095538
     41          1           0       -2.610919   -2.272231    0.427255
     42          1           0       -4.738938    0.346142    2.972665
     43          1           0       -2.984776    1.741021    1.671345
     44          8           0        0.909656    1.184483   -1.185604
     45          1           0        1.428387    0.804716   -1.932189
     46          1           0        1.711944    1.428157   -0.483976
     47          6           0       -2.751915    2.599769   -1.892874
     48          8           0       -2.195166    1.458725   -1.873424
     49          7           0       -2.082615    3.745989   -1.574979
     50          6           0       -0.644809    3.789427   -1.283845
     51          6           0       -0.307364    3.374562    0.154617
     52          8           0       -0.879016    2.355668    0.673947
     53          7           0        0.652829    4.080088    0.783786
     54          1           0       -0.123173    3.053548   -1.909721
     55          1           0       -0.268515    4.790285   -1.519002
     56          1           0       -2.596125    4.619328   -1.580430
     57          1           0        1.113163    4.828155    0.275281
     58          6           0        1.268526    3.661811    2.059170
     59          1           0        1.500190    4.546972    2.659970
     60          1           0        0.556834    3.032015    2.597105
     61          1           0        2.175710    3.083887    1.845938
     62          6           0       -4.204890    2.747684   -2.306021
     63          1           0       -4.304277    2.481463   -3.364989
     64          1           0       -4.816130    2.044163   -1.731844
     65          1           0       -4.593731    3.761223   -2.164592
     66         30           0       -0.805588    0.382993   -0.448788
     67          6           0        2.855179   -0.601548    3.898835
     68          1           0        2.307591    0.213159    4.401269
     69          1           0        3.900633   -0.270183    3.862730
     70          6           0        2.391350   -0.717367    2.428546
     71          1           0        2.685978    0.170873    1.851881
     72          1           0        2.906280   -1.559992    1.939850
     73          8           0        0.456476   -0.642461    0.981950
     74          6           0        0.903002   -0.877120    2.143663
     75          7           0        0.055804   -1.220239    3.153743
     76          1           0        0.404896   -1.428576    4.079217
     77          1           0       -0.935180   -1.315886    2.957264
     78          6           0        2.797750   -1.908012    4.744172
     79          1           0        2.913749   -2.800971    4.113031
     80          1           0        3.607404   -1.927394    5.484090
     81          1           0        1.864807   -2.017144    5.319509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0948969      0.0729568      0.0694900
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4775.9225621188 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32895 LenP2D=  118286.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998982    0.044606   -0.003803   -0.005511 Ang=   5.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97434332     A.U. after   11 cycles
            NFock= 11  Conv=0.91D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32895 LenP2D=  118286.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000249818    0.000169113   -0.000059081
      3        6          -0.000030837    0.000028418    0.000004181
      4        6          -0.000119634   -0.000384714    0.000440987
      5        8           0.000177098   -0.000592791   -0.000101791
      6        8           0.000201966    0.000697175    0.000140549
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000035398    0.000014848    0.000151586
      9        6          -0.000536038    0.000473173   -0.000723407
     10        6           0.000428690   -0.000539638    0.000457070
     11        7           0.000389033   -0.000234080    0.000248990
     12        6           0.000135194   -0.000056624   -0.000185931
     13        7          -0.000366859    0.000803370    0.000448646
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000107658   -0.000259380    0.000052861
     16        6           0.000655085    0.000702507   -0.000201008
     17        6          -0.001274400   -0.000618845    0.000707342
     18        7           0.000212581    0.000316008   -0.000185495
     19        6           0.000511484   -0.000723459    0.000644365
     20        7          -0.000158319    0.000727913   -0.000650220
     21        1           0.000329837   -0.000014049    0.000005871
     22        1           0.000023590   -0.000007970   -0.000035213
     23        1          -0.000022173   -0.000022511    0.000013401
     24        1           0.000017555   -0.000146724   -0.000006320
     25        1           0.000003626   -0.000074430    0.000047320
     26        1           0.000066043   -0.000074272   -0.000005103
     27        1           0.000186767    0.000328879   -0.000256095
     28        1           0.000009181   -0.000051704   -0.000123779
     29        1           0.000046314    0.000082056   -0.000077245
     30        1          -0.000023349    0.000073050   -0.000051966
     31        1           0.000029327   -0.000033564    0.000004476
     32        1           0.000011779    0.000021402    0.000003717
     33        1          -0.000053671    0.000043304   -0.000074923
     34        1          -0.000058384   -0.000069920   -0.000099559
     35        1          -0.000106865    0.000062805   -0.000162667
     36        1          -0.000014728    0.000017581    0.000113837
     37        1          -0.000022294   -0.000041945   -0.000049220
     38        1          -0.000003039    0.000185368    0.000001354
     39        1          -0.000158454   -0.000020043   -0.000094042
     40        1          -0.000118318    0.000067994    0.000013931
     41        1           0.000035842   -0.000050832    0.000094338
     42        1          -0.000055296    0.000043243   -0.000146569
     43        1           0.000068615    0.000049564   -0.000354654
     44        8          -0.000173940    0.001426336   -0.000057992
     45        1           0.000295839    0.000039295    0.000093556
     46        1          -0.000183013   -0.000329814    0.000167032
     47        6           0.000246559   -0.000001570    0.000847885
     48        8          -0.000188858    0.000194242   -0.000903450
     49        7           0.000314930    0.000073334    0.000189087
     50        6           0.000089555    0.000306358    0.000131215
     51        6          -0.000077857   -0.000901749    0.000611757
     52        8           0.000391322    0.001561521   -0.000302247
     53        7          -0.000522082    0.000385059   -0.000575416
     54        1          -0.000158878    0.000051310   -0.000317772
     55        1          -0.000002101    0.000060682   -0.000106797
     56        1           0.000037799   -0.000050794   -0.000106048
     57        1           0.000357788    0.000127593   -0.000011932
     58        6           0.000268757   -0.000392998    0.000538321
     59        1          -0.000294656   -0.000143302    0.000072065
     60        1           0.000058872    0.000013260   -0.000086518
     61        1          -0.000311193    0.000001583   -0.000017219
     62        6          -0.000029487   -0.000088198   -0.000050066
     63        1           0.000005594    0.000011915   -0.000001337
     64        1           0.000019736    0.000023917    0.000045658
     65        1          -0.000071836   -0.000010940   -0.000012965
     66       30          -0.001409196   -0.002164899    0.000322340
     67        6          -0.000432759   -0.000126513   -0.000983768
     68        1          -0.000809605   -0.001752694   -0.000141204
     69        1          -0.000049608    0.000013868    0.000578473
     70        6           0.001274349   -0.001948308    0.000994789
     71        1          -0.000729439    0.000063697   -0.000356286
     72        1           0.000634818    0.000506410   -0.000439456
     73        8           0.002694642   -0.003357652    0.004333725
     74        6          -0.002583668    0.005554056   -0.003435178
     75        7           0.000727915   -0.001739977   -0.002106965
     76        1           0.000735164   -0.000284114    0.000517711
     77        1          -0.001077966    0.000005785   -0.000317053
     78        6           0.000481058    0.000278532   -0.000274700
     79        1           0.000026854    0.001203752   -0.000417715
     80        1           0.000492297    0.000758765    0.000191912
     81        1          -0.000231577   -0.000603617    0.001271213
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005554056 RMS     0.000766317

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004769662 RMS     0.000443974
 Search for a local minimum.
 Step number  11 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -9.44D-04 DEPred=-1.33D-03 R= 7.08D-01
 TightC=F SS=  1.41D+00  RLast= 4.82D-01 DXNew= 1.2000D+00 1.4466D+00
 Trust test= 7.08D-01 RLast= 4.82D-01 DXMaxT set to 1.20D+00
 ITU=  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00139   0.00230   0.00230   0.00230   0.00236
     Eigenvalues ---    0.00246   0.00248   0.00263   0.00393   0.00433
     Eigenvalues ---    0.00525   0.00547   0.00668   0.00694   0.00723
     Eigenvalues ---    0.00764   0.00769   0.00780   0.01015   0.01084
     Eigenvalues ---    0.01178   0.01248   0.01286   0.01321   0.01358
     Eigenvalues ---    0.01365   0.01375   0.01501   0.01564   0.01635
     Eigenvalues ---    0.01718   0.01827   0.01834   0.01918   0.01922
     Eigenvalues ---    0.01951   0.02107   0.02117   0.02155   0.02248
     Eigenvalues ---    0.02255   0.02275   0.02371   0.02655   0.02843
     Eigenvalues ---    0.03041   0.03200   0.03203   0.03426   0.03550
     Eigenvalues ---    0.03793   0.04020   0.04104   0.04462   0.04602
     Eigenvalues ---    0.04776   0.05003   0.05112   0.05239   0.05345
     Eigenvalues ---    0.05371   0.05393   0.05409   0.05417   0.05430
     Eigenvalues ---    0.05437   0.05492   0.05510   0.05539   0.05790
     Eigenvalues ---    0.06335   0.06904   0.06928   0.07120   0.07475
     Eigenvalues ---    0.07485   0.07518   0.07602   0.07673   0.08001
     Eigenvalues ---    0.08363   0.08542   0.08908   0.08998   0.09377
     Eigenvalues ---    0.09401   0.09428   0.09672   0.09713   0.09960
     Eigenvalues ---    0.10178   0.10637   0.11038   0.12162   0.12384
     Eigenvalues ---    0.12670   0.12829   0.12866   0.13028   0.13308
     Eigenvalues ---    0.13331   0.13460   0.14102   0.14318   0.14744
     Eigenvalues ---    0.15081   0.15755   0.15841   0.15924   0.15970
     Eigenvalues ---    0.15981   0.15987   0.15990   0.15991   0.15994
     Eigenvalues ---    0.15996   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16023
     Eigenvalues ---    0.16054   0.16078   0.16155   0.16513   0.19371
     Eigenvalues ---    0.20043   0.20715   0.21559   0.21604   0.21812
     Eigenvalues ---    0.21947   0.22009   0.22240   0.22419   0.22728
     Eigenvalues ---    0.22812   0.23454   0.23513   0.23605   0.23663
     Eigenvalues ---    0.24412   0.24835   0.24914   0.24973   0.24997
     Eigenvalues ---    0.26690   0.27218   0.27703   0.28022   0.28090
     Eigenvalues ---    0.28167   0.28203   0.28274   0.28663   0.29537
     Eigenvalues ---    0.30692   0.30722   0.31618   0.32079   0.32751
     Eigenvalues ---    0.33581   0.33630   0.33666   0.33672   0.33752
     Eigenvalues ---    0.33756   0.33761   0.33854   0.33906   0.33988
     Eigenvalues ---    0.33997   0.34029   0.34043   0.34056   0.34069
     Eigenvalues ---    0.34093   0.34110   0.34146   0.34167   0.34169
     Eigenvalues ---    0.34283   0.34286   0.34292   0.34300   0.34421
     Eigenvalues ---    0.34625   0.34717   0.35119   0.36239   0.36303
     Eigenvalues ---    0.36317   0.36348   0.36548   0.37176   0.37204
     Eigenvalues ---    0.37230   0.37244   0.37268   0.37324   0.38664
     Eigenvalues ---    0.39167   0.39771   0.42370   0.42643   0.45158
     Eigenvalues ---    0.45275   0.45471   0.45558   0.45603   0.45622
     Eigenvalues ---    0.47662   0.48663   0.48779   0.49050   0.49276
     Eigenvalues ---    0.49408   0.54879   0.55340   0.55732   0.56661
     Eigenvalues ---    0.70776   0.71345   0.73708   0.758291000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-2.66677520D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.93618    0.06382
 Iteration  1 RMS(Cart)=  0.10770727 RMS(Int)=  0.01091954
 Iteration  2 RMS(Cart)=  0.01858636 RMS(Int)=  0.00042248
 Iteration  3 RMS(Cart)=  0.00044000 RMS(Int)=  0.00015171
 Iteration  4 RMS(Cart)=  0.00000046 RMS(Int)=  0.00015171
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00004   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00033   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00004   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00006   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00006   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00018   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00019   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00008   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00006   0.00000   0.00000   0.00000  -2.60749
    R1        2.91753  -0.00011  -0.00010  -0.00001  -0.00012   2.91742
    R2        2.07447   0.00031   0.00001   0.00024   0.00027   2.07473
    R3        2.07868   0.00004   0.00002  -0.00017  -0.00021   2.07847
    R4        2.07463   0.00003   0.00003  -0.00033  -0.00026   2.07436
    R5        2.92164  -0.00026   0.00013  -0.00281  -0.00272   2.91892
    R6        2.07814  -0.00004  -0.00001  -0.00004  -0.00005   2.07809
    R7        2.07254   0.00006   0.00002  -0.00023  -0.00021   2.07233
    R8        2.89072  -0.00021  -0.00009   0.00018   0.00010   2.89082
    R9        2.07261   0.00000  -0.00004   0.00058   0.00055   2.07316
   R10        2.07972   0.00007  -0.00003   0.00057   0.00055   2.08027
   R11        2.41332   0.00020   0.00013  -0.00294  -0.00304   2.41028
   R12        2.52039  -0.00011  -0.00014   0.00300   0.00277   2.52316
   R13        4.02847   0.00004  -0.00089   0.01530   0.01426   4.04273
   R14        2.63547  -0.00066  -0.00016   0.00016   0.00025   2.63573
   R15        2.91573   0.00006   0.00009  -0.00050  -0.00048   2.91525
   R16        2.07190  -0.00004   0.00000  -0.00008  -0.00004   2.07186
   R17        2.07079  -0.00012   0.00000  -0.00025  -0.00031   2.07048
   R18        2.07321   0.00002   0.00001  -0.00019  -0.00012   2.07309
   R19        2.84565   0.00001   0.00007  -0.00022  -0.00010   2.84555
   R20        2.07968  -0.00001  -0.00001   0.00009   0.00008   2.07975
   R21        2.08031  -0.00001   0.00000  -0.00005  -0.00005   2.08026
   R22        2.62104  -0.00072   0.00003  -0.00110  -0.00094   2.62010
   R23        2.65637   0.00031   0.00006  -0.00019  -0.00018   2.65619
   R24        2.65425  -0.00011  -0.00009   0.00116   0.00117   2.65542
   R25        2.03448   0.00009  -0.00001   0.00023   0.00023   2.03471
   R26        2.59504   0.00023   0.00009  -0.00065  -0.00062   2.59441
   R27        1.91283  -0.00008   0.00000  -0.00019  -0.00019   1.91264
   R28        2.53066  -0.00021   0.00004  -0.00107  -0.00103   2.52963
   R29        2.03609  -0.00010   0.00001  -0.00039  -0.00037   2.03572
   R30        4.01754  -0.00040   0.00049  -0.01415  -0.01359   4.00395
   R31        2.91792  -0.00027  -0.00014   0.00006  -0.00010   2.91782
   R32        2.07233   0.00011   0.00003   0.00000   0.00004   2.07237
   R33        2.07251   0.00005   0.00002  -0.00012  -0.00012   2.07239
   R34        2.07053  -0.00013   0.00000  -0.00027  -0.00026   2.07027
   R35        2.84637  -0.00016  -0.00016  -0.00010  -0.00027   2.84610
   R36        2.07909   0.00006   0.00001   0.00006   0.00007   2.07916
   R37        2.07966  -0.00009   0.00004  -0.00066  -0.00061   2.07904
   R38        2.62125   0.00085   0.00000   0.00082   0.00082   2.62208
   R39        2.65735  -0.00011  -0.00005   0.00014   0.00008   2.65744
   R40        2.65137  -0.00011   0.00007  -0.00178  -0.00172   2.64965
   R41        2.03565   0.00007   0.00003   0.00001   0.00004   2.03569
   R42        2.60130  -0.00034  -0.00006  -0.00046  -0.00052   2.60078
   R43        1.91291   0.00007   0.00001  -0.00004  -0.00003   1.91288
   R44        2.52763   0.00008   0.00006  -0.00077  -0.00069   2.52693
   R45        2.03543   0.00007   0.00002   0.00000   0.00002   2.03544
   R46        4.03867  -0.00026   0.00021  -0.00651  -0.00631   4.03236
   R47        1.86183  -0.00013   0.00000   0.00005   0.00015   1.86198
   R48        2.06606  -0.00064  -0.00014   0.00146   0.00162   2.06768
   R49        3.83914   0.00018  -0.00100   0.01788   0.01687   3.85601
   R50        2.39953   0.00033  -0.00004   0.00103   0.00099   2.40052
   R51        2.57921   0.00019   0.00008  -0.00085  -0.00076   2.57845
   R52        2.86822  -0.00008  -0.00002   0.00008   0.00006   2.86828
   R53        4.27501   0.00007  -0.00040   0.00426   0.00388   4.27888
   R54        2.77342   0.00032   0.00005   0.00057   0.00063   2.77404
   R55        1.91455  -0.00003   0.00000  -0.00010  -0.00010   1.91445
   R56        2.90007  -0.00001   0.00004  -0.00015  -0.00015   2.89992
   R57        2.07469  -0.00011   0.00002  -0.00071  -0.00069   2.07401
   R58        2.06889   0.00003   0.00003  -0.00028  -0.00025   2.06864
   R59        2.41607  -0.00024   0.00002  -0.00063  -0.00064   2.41543
   R60        2.54629   0.00033  -0.00002   0.00094   0.00092   2.54721
   R61        4.29154   0.00069  -0.00229   0.04616   0.04388   4.33542
   R62        1.91795  -0.00009   0.00003  -0.00057  -0.00054   1.91741
   R63        2.79056  -0.00023  -0.00003  -0.00015  -0.00018   2.79038
   R64        2.06849  -0.00011   0.00001  -0.00036  -0.00035   2.06814
   R65        2.06363   0.00007   0.00000   0.00028   0.00028   2.06391
   R66        2.07220   0.00026   0.00002   0.00037   0.00039   2.07259
   R67        2.07196   0.00000   0.00001  -0.00021  -0.00020   2.07176
   R68        2.06857  -0.00003  -0.00001   0.00004   0.00004   2.06860
   R69        2.06876  -0.00004   0.00000  -0.00012  -0.00012   2.06865
   R70        4.09307   0.00047  -0.00041   0.00602   0.00562   4.09869
   R71        2.08388  -0.00169   0.00014  -0.00738  -0.00724   2.07664
   R72        2.07361   0.00002  -0.00003  -0.00004  -0.00007   2.07354
   R73        2.92163  -0.00013  -0.00022   0.00285   0.00263   2.92426
   R74        2.94260  -0.00172  -0.00007  -0.00510  -0.00517   2.93744
   R75        2.07725   0.00009   0.00001  -0.00045  -0.00044   2.07682
   R76        2.08213  -0.00088   0.00004  -0.00454  -0.00450   2.07763
   R77        2.87950  -0.00094   0.00028  -0.00715  -0.00686   2.87264
   R78        2.39334   0.00477   0.00015   0.01486   0.01502   2.40836
   R79        2.57429   0.00206   0.00070  -0.00371  -0.00301   2.57127
   R80        1.91019  -0.00063   0.00000  -0.00155  -0.00155   1.90864
   R81        1.91768  -0.00112   0.00013  -0.00364  -0.00351   1.91417
   R82        2.07799  -0.00122  -0.00001  -0.00407  -0.00408   2.07391
   R83        2.07302  -0.00047   0.00006  -0.00295  -0.00289   2.07012
   R84        2.08154  -0.00070  -0.00006  -0.00158  -0.00164   2.07990
    A1        1.92851   0.00003   0.00002  -0.00083  -0.00082   1.92769
    A2        1.93933   0.00001  -0.00016   0.00158   0.00145   1.94077
    A3        1.93647   0.00000   0.00001   0.00021   0.00020   1.93668
    A4        1.89426  -0.00006  -0.00007   0.00113   0.00108   1.89534
    A5        1.88240   0.00002   0.00011  -0.00080  -0.00073   1.88167
    A6        1.88099   0.00000   0.00011  -0.00134  -0.00122   1.87977
    A7        1.97874  -0.00095  -0.00004  -0.00389  -0.00404   1.97470
    A8        1.91092   0.00024  -0.00012   0.00356   0.00345   1.91437
    A9        1.90915   0.00019  -0.00004  -0.00170  -0.00169   1.90746
   A10        1.89706   0.00042   0.00004   0.00309   0.00316   1.90022
   A11        1.89031   0.00028   0.00019  -0.00223  -0.00203   1.88829
   A12        1.87477  -0.00014  -0.00003   0.00140   0.00136   1.87613
   A13        1.96978  -0.00068  -0.00020  -0.00142  -0.00157   1.96821
   A14        1.94385   0.00010   0.00007  -0.00073  -0.00072   1.94313
   A15        1.89811   0.00053  -0.00019   0.00758   0.00742   1.90552
   A16        1.90115   0.00011   0.00001  -0.00310  -0.00310   1.89805
   A17        1.87310   0.00016   0.00007   0.00229   0.00232   1.87543
   A18        1.87412  -0.00019   0.00027  -0.00465  -0.00437   1.86974
   A19        2.10279   0.00072  -0.00030   0.00527   0.00537   2.10816
   A20        2.04175  -0.00087   0.00025  -0.00515  -0.00471   2.03703
   A21        2.13865   0.00015   0.00004  -0.00012  -0.00069   2.13796
   A22        1.82690  -0.00023   0.00011  -0.00154  -0.00266   1.82424
   A23        1.83630  -0.00027  -0.00038   0.00620   0.00577   1.84208
   A24        1.93878   0.00012  -0.00002   0.00087   0.00084   1.93962
   A25        1.92190   0.00005   0.00017  -0.00130  -0.00107   1.92083
   A26        1.94155   0.00000  -0.00009   0.00057   0.00048   1.94203
   A27        1.88566  -0.00004  -0.00002   0.00030   0.00028   1.88595
   A28        1.89232  -0.00011   0.00000  -0.00082  -0.00088   1.89143
   A29        1.88174  -0.00001  -0.00003   0.00036   0.00033   1.88208
   A30        1.97224  -0.00016  -0.00010   0.00108   0.00116   1.97339
   A31        1.90196   0.00007  -0.00001   0.00000  -0.00007   1.90189
   A32        1.90785   0.00005  -0.00002   0.00019   0.00011   1.90796
   A33        1.90602   0.00006   0.00010  -0.00056  -0.00050   1.90552
   A34        1.91433   0.00002   0.00006  -0.00122  -0.00120   1.91313
   A35        1.85791  -0.00004  -0.00003   0.00049   0.00048   1.85839
   A36        2.31509  -0.00003  -0.00019   0.00162   0.00164   2.31673
   A37        2.14026   0.00004   0.00023  -0.00193  -0.00189   2.13837
   A38        1.82766   0.00000  -0.00004   0.00039   0.00032   1.82798
   A39        1.91516   0.00021   0.00008  -0.00080  -0.00077   1.91439
   A40        2.25691  -0.00006  -0.00008   0.00097   0.00091   2.25782
   A41        2.11067  -0.00015  -0.00001  -0.00038  -0.00037   2.11030
   A42        1.90122  -0.00015  -0.00003   0.00019   0.00017   1.90139
   A43        2.18919  -0.00001  -0.00004   0.00031   0.00026   2.18945
   A44        2.19253   0.00016   0.00006  -0.00053  -0.00047   2.19206
   A45        1.91556  -0.00010   0.00001  -0.00025  -0.00019   1.91537
   A46        2.18086   0.00023   0.00000   0.00093   0.00089   2.18175
   A47        2.18630  -0.00012  -0.00002  -0.00049  -0.00055   2.18574
   A48        1.86516   0.00005  -0.00002   0.00046   0.00038   1.86555
   A49        2.16652  -0.00049   0.00011  -0.00558  -0.00522   2.16129
   A50        2.22627   0.00047  -0.00016   0.00827   0.00782   2.23409
   A51        1.94152  -0.00002  -0.00003   0.00019   0.00016   1.94168
   A52        1.94307   0.00008   0.00011  -0.00085  -0.00072   1.94236
   A53        1.92481  -0.00020  -0.00020   0.00102   0.00082   1.92563
   A54        1.88878   0.00001  -0.00002   0.00073   0.00071   1.88949
   A55        1.87800   0.00010   0.00007  -0.00008  -0.00003   1.87797
   A56        1.88541   0.00004   0.00008  -0.00104  -0.00095   1.88446
   A57        1.96815   0.00030  -0.00002  -0.00170  -0.00174   1.96642
   A58        1.90835  -0.00008   0.00009  -0.00049  -0.00041   1.90794
   A59        1.90401  -0.00008   0.00000   0.00058   0.00060   1.90461
   A60        1.91296  -0.00011  -0.00005   0.00145   0.00140   1.91436
   A61        1.91269  -0.00015  -0.00010   0.00028   0.00018   1.91288
   A62        1.85417   0.00011   0.00009  -0.00002   0.00007   1.85424
   A63        2.31203  -0.00011   0.00010  -0.00305  -0.00295   2.30908
   A64        2.14601  -0.00024  -0.00023   0.00207   0.00182   2.14783
   A65        1.82495   0.00036   0.00014   0.00097   0.00111   1.82607
   A66        1.91918  -0.00055  -0.00013  -0.00080  -0.00094   1.91824
   A67        2.24939   0.00026   0.00004   0.00039   0.00044   2.24983
   A68        2.11462   0.00029   0.00009   0.00040   0.00050   2.11511
   A69        1.90049  -0.00030  -0.00005  -0.00170  -0.00175   1.89873
   A70        2.18962   0.00019   0.00005   0.00083   0.00083   2.19045
   A71        2.19308   0.00011   0.00000   0.00086   0.00081   2.19389
   A72        1.91558   0.00036   0.00002   0.00119   0.00120   1.91678
   A73        2.18896  -0.00046  -0.00003  -0.00234  -0.00244   2.18652
   A74        2.17824   0.00010   0.00003   0.00058   0.00052   2.17876
   A75        1.86456   0.00013   0.00003   0.00033   0.00037   1.86494
   A76        2.20565  -0.00071   0.00027  -0.00678  -0.00652   2.19913
   A77        2.20704   0.00058  -0.00038   0.00783   0.00738   2.21442
   A78        1.75773   0.00022   0.00027  -0.00210  -0.00219   1.75555
   A79        2.17400  -0.00069   0.00074  -0.02165  -0.02094   2.15305
   A80        2.06546   0.00041   0.00088  -0.01202  -0.01183   2.05363
   A81        2.10794  -0.00038  -0.00027   0.00385   0.00322   2.11116
   A82        2.13659  -0.00026  -0.00005   0.00290   0.00278   2.13937
   A83        2.10770   0.00015   0.00005  -0.00193  -0.00186   2.10585
   A84        2.03868   0.00011   0.00000  -0.00081  -0.00080   2.03788
   A85        2.35503   0.00083  -0.00036   0.00946   0.00914   2.36417
   A86        2.15493  -0.00056   0.00013  -0.00005   0.00002   2.15495
   A87        2.06477   0.00026  -0.00003  -0.00078  -0.00078   2.06399
   A88        2.06248   0.00029  -0.00012   0.00081   0.00072   2.06319
   A89        1.97507   0.00061   0.00022   0.00193   0.00215   1.97722
   A90        1.90980  -0.00016  -0.00010   0.00222   0.00211   1.91191
   A91        1.89776   0.00009   0.00002  -0.00026  -0.00024   1.89752
   A92        1.82211  -0.00048  -0.00012  -0.00287  -0.00300   1.81911
   A93        1.95291  -0.00018  -0.00004  -0.00023  -0.00027   1.95265
   A94        1.90392   0.00009   0.00000  -0.00085  -0.00085   1.90307
   A95        2.09192   0.00020   0.00000   0.00330   0.00323   2.09515
   A96        2.04071  -0.00006  -0.00002  -0.00076  -0.00077   2.03995
   A97        2.14865  -0.00015   0.00006  -0.00321  -0.00314   2.14551
   A98        2.06800  -0.00034   0.00030  -0.00438  -0.00401   2.06400
   A99        2.06598   0.00007  -0.00005  -0.00035  -0.00040   2.06558
   A100       2.15566  -0.00039   0.00003  -0.00264  -0.00261   2.15305
   A101       2.04023   0.00027  -0.00010   0.00210   0.00200   2.04223
   A102       1.91053   0.00012   0.00007  -0.00084  -0.00076   1.90977
   A103       1.89344   0.00010   0.00007   0.00021   0.00028   1.89372
   A104       1.90315  -0.00003  -0.00023   0.00231   0.00208   1.90523
   A105       1.91126   0.00001   0.00001   0.00034   0.00035   1.91161
   A106       1.93674  -0.00024   0.00003  -0.00200  -0.00197   1.93477
   A107       1.90816   0.00005   0.00005   0.00004   0.00009   1.90825
   A108       1.90288   0.00001   0.00005  -0.00062  -0.00058   1.90230
   A109       1.90618   0.00010  -0.00005   0.00141   0.00136   1.90754
   A110       1.97695  -0.00011   0.00001  -0.00087  -0.00086   1.97609
   A111       1.87543  -0.00002   0.00002  -0.00046  -0.00044   1.87499
   A112       1.89376   0.00002  -0.00001   0.00016   0.00015   1.89390
   A113       1.90596   0.00001  -0.00002   0.00038   0.00037   1.90633
   A114       1.73599   0.00031  -0.00006   0.00402   0.00396   1.73995
   A115       1.65382   0.00015  -0.00040   0.00507   0.00477   1.65859
   A116       1.53480   0.00023   0.00043  -0.00494  -0.00457   1.53023
   A117       1.62766  -0.00044  -0.00067   0.00474   0.00419   1.63184
   A118       1.55970   0.00001  -0.00009  -0.00156  -0.00154   1.55816
   A119       1.47568   0.00025   0.00039  -0.00534  -0.00499   1.47070
   A120       1.54007  -0.00082   0.00077  -0.02115  -0.02034   1.51974
   A121       1.67359  -0.00072   0.00001  -0.00051  -0.00053   1.67306
   A122       1.43428  -0.00081  -0.00003  -0.00279  -0.00288   1.43141
   A123       1.50515   0.00158  -0.00064   0.02334   0.02257   1.52771
   A124       1.44892  -0.00026   0.00041  -0.00673  -0.00635   1.44256
   A125       1.67451   0.00055  -0.00020   0.00837   0.00807   1.68257
   A126       1.83899   0.00006  -0.00071   0.01376   0.01306   1.85206
   A127       1.91736   0.00045  -0.00010   0.00070   0.00055   1.91791
   A128       1.93285  -0.00053  -0.00067   0.00196   0.00123   1.93409
   A129       1.85164   0.00007   0.00103  -0.01213  -0.01106   1.84058
   A130       1.88217   0.00046   0.00151  -0.01949  -0.01793   1.86423
   A131       2.02901  -0.00042  -0.00094   0.01419   0.01322   2.04224
   A132       1.93687  -0.00011   0.00122  -0.01812  -0.01689   1.91998
   A133       1.91653   0.00009   0.00026  -0.00703  -0.00688   1.90965
   A134       2.06995  -0.00090  -0.00121   0.01476   0.01355   2.08350
   A135       1.83384  -0.00005  -0.00063   0.00996   0.00929   1.84313
   A136       1.82186   0.00089   0.00117  -0.00894  -0.00772   1.81415
   A137       1.86856   0.00020  -0.00081   0.00993   0.00910   1.87766
   A138       2.68841   0.00039  -0.00039   0.00917   0.00865   2.69706
   A139       2.09029   0.00107   0.00043  -0.00096  -0.00154   2.08874
   A140       2.08890  -0.00134  -0.00109   0.02024   0.01813   2.10703
   A141       2.10311   0.00033   0.00068  -0.01611  -0.01642   2.08669
   A142       2.11297   0.00079  -0.00048   0.01214   0.01159   2.12456
   A143       2.08002  -0.00039   0.00007  -0.00008  -0.00008   2.07993
   A144       2.08874  -0.00042   0.00027  -0.01075  -0.01055   2.07818
   A145       1.94534  -0.00048  -0.00015  -0.00204  -0.00221   1.94312
   A146       1.93239  -0.00062   0.00061  -0.01161  -0.01099   1.92140
   A147       1.98004   0.00028  -0.00056   0.01030   0.00974   1.98978
   A148       1.87018   0.00060  -0.00008   0.00552   0.00542   1.87559
   A149       1.88461  -0.00015  -0.00050   0.00458   0.00406   1.88866
   A150       1.84530   0.00044   0.00071  -0.00683  -0.00609   1.83921
   A151       2.89674   0.00052   0.00011  -0.00350  -0.00283   2.89391
   A152       3.21167   0.00056   0.00033  -0.00132  -0.00103   3.21065
   A153       3.38981   0.00046  -0.00046   0.00909   0.00873   3.39854
   A154       3.16246  -0.00021  -0.00024  -0.00020  -0.00039   3.16207
   A155       3.13920   0.00077  -0.00042   0.07546   0.07526   3.21446
   A156       3.30131   0.00003  -0.00084   0.01196   0.01121   3.31252
   A157       3.22453  -0.00068   0.00004  -0.00362  -0.00355   3.22098
   A158       3.18056   0.00085  -0.00065   0.02304   0.02224   3.20280
    D1        1.08709  -0.00012  -0.00031  -0.00925  -0.00951   1.07758
    D2       -3.07457  -0.00006  -0.00037  -0.00535  -0.00570  -3.08027
    D3       -1.02453   0.00002  -0.00050  -0.00258  -0.00304  -1.02756
    D4       -1.01669  -0.00007  -0.00013  -0.01116  -0.01128  -1.02797
    D5        1.10483  -0.00001  -0.00018  -0.00726  -0.00747   1.09736
    D6       -3.12831   0.00007  -0.00031  -0.00449  -0.00481  -3.13312
    D7       -3.10906  -0.00007  -0.00016  -0.01066  -0.01083  -3.11990
    D8       -0.98754  -0.00002  -0.00022  -0.00676  -0.00702  -0.99456
    D9        1.06250   0.00006  -0.00035  -0.00398  -0.00436   1.05815
   D10       -1.14235   0.00023   0.00104   0.01398   0.01498  -1.12737
   D11        1.00249  -0.00006   0.00095   0.00831   0.00922   1.01171
   D12        3.06441   0.00010   0.00121   0.00691   0.00806   3.07247
   D13        3.01157   0.00026   0.00119   0.00980   0.01099   3.02256
   D14       -1.12678  -0.00002   0.00110   0.00413   0.00523  -1.12155
   D15        0.93514   0.00013   0.00135   0.00273   0.00407   0.93921
   D16        0.97985   0.00005   0.00110   0.00768   0.00878   0.98863
   D17        3.12469  -0.00023   0.00101   0.00202   0.00302   3.12771
   D18       -1.09657  -0.00008   0.00126   0.00062   0.00186  -1.09471
   D19       -0.72597  -0.00013  -0.00234   0.05811   0.05571  -0.67026
   D20        2.41486  -0.00020  -0.00231   0.05027   0.04788   2.46275
   D21       -2.89442   0.00014  -0.00229   0.06235   0.06003  -2.83439
   D22        0.24640   0.00007  -0.00226   0.05451   0.05220   0.29861
   D23        1.36492   0.00023  -0.00265   0.06818   0.06553   1.43044
   D24       -1.77744   0.00015  -0.00261   0.06035   0.05770  -1.71974
   D25        3.08096   0.00022  -0.00197   0.04840   0.04641   3.12737
   D26       -0.05983   0.00030  -0.00201   0.05669   0.05470  -0.00513
   D27       -3.09513   0.00030   0.00193   0.00685   0.00866  -3.08647
   D28        0.04568   0.00022   0.00197  -0.00116   0.00069   0.04637
   D29        0.06767  -0.00063   0.00056  -0.08456  -0.08405  -0.01638
   D30        0.00628  -0.00028  -0.00136  -0.02521  -0.02641  -0.02012
   D31        2.38248  -0.00041   0.00077  -0.05078  -0.05054   2.33193
   D32       -1.04581   0.00002   0.00003  -0.00070  -0.00062  -1.04643
   D33        1.07638   0.00004   0.00009  -0.00069  -0.00054   1.07584
   D34        3.10033   0.00006   0.00004  -0.00001   0.00005   3.10038
   D35       -3.13408  -0.00004  -0.00003  -0.00078  -0.00082  -3.13490
   D36       -1.01189  -0.00002   0.00003  -0.00078  -0.00074  -1.01263
   D37        1.01205   0.00001  -0.00003  -0.00009  -0.00014   1.01191
   D38        1.06395  -0.00005  -0.00005  -0.00076  -0.00084   1.06311
   D39       -3.09704  -0.00003   0.00001  -0.00075  -0.00076  -3.09780
   D40       -1.07310  -0.00001  -0.00004  -0.00006  -0.00017  -1.07327
   D41       -0.08344  -0.00001   0.00018  -0.00371  -0.00353  -0.08698
   D42        3.03509   0.00006   0.00026   0.00134   0.00158   3.03667
   D43       -2.20335  -0.00003   0.00018  -0.00404  -0.00386  -2.20721
   D44        0.91519   0.00004   0.00026   0.00101   0.00125   0.91644
   D45        2.04998  -0.00004   0.00012  -0.00361  -0.00347   2.04651
   D46       -1.11467   0.00003   0.00020   0.00143   0.00164  -1.11303
   D47        3.12076  -0.00010  -0.00011  -0.00548  -0.00558   3.11518
   D48        0.01155   0.00000  -0.00003   0.00199   0.00199   0.01354
   D49       -0.00076  -0.00016  -0.00018  -0.00985  -0.01001  -0.01077
   D50       -3.10996  -0.00007  -0.00010  -0.00238  -0.00244  -3.11240
   D51       -3.12020   0.00010   0.00006   0.00506   0.00512  -3.11507
   D52       -0.00167   0.00002  -0.00013   0.00343   0.00331   0.00163
   D53        0.00386   0.00015   0.00011   0.00893   0.00903   0.01289
   D54        3.12238   0.00007  -0.00007   0.00729   0.00722   3.12960
   D55       -0.00266   0.00012   0.00019   0.00724   0.00742   0.00476
   D56       -2.92016  -0.00006   0.00053  -0.00779  -0.00716  -2.92732
   D57        3.10972   0.00003   0.00011   0.00054   0.00063   3.11035
   D58        0.19222  -0.00015   0.00045  -0.01450  -0.01396   0.17827
   D59       -0.00575  -0.00008   0.00000  -0.00480  -0.00479  -0.01054
   D60        3.10419  -0.00008  -0.00032   0.00121   0.00094   3.10513
   D61       -3.12422   0.00000   0.00019  -0.00317  -0.00298  -3.12720
   D62       -0.01428   0.00000  -0.00012   0.00284   0.00274  -0.01153
   D63        0.00512  -0.00002  -0.00011  -0.00142  -0.00153   0.00359
   D64        2.91255   0.00000  -0.00042   0.01190   0.01159   2.92414
   D65       -3.10470  -0.00003   0.00020  -0.00748  -0.00731  -3.11200
   D66       -0.19727   0.00000  -0.00011   0.00583   0.00581  -0.19146
   D67       -2.01421   0.00008   0.00050  -0.00404  -0.00354  -2.01775
   D68        1.04444   0.00075   0.00047  -0.00043   0.00001   1.04445
   D69        2.71544   0.00004   0.00052  -0.00148  -0.00104   2.71440
   D70       -0.46512  -0.00081   0.00117  -0.02452  -0.02328  -0.48840
   D71        1.39898  -0.00005   0.00088  -0.02068  -0.01980   1.37917
   D72       -1.82556   0.00063   0.00085  -0.01707  -0.01625  -1.84181
   D73       -0.15456  -0.00008   0.00090  -0.01812  -0.01730  -0.17186
   D74        2.94807  -0.00093   0.00156  -0.04116  -0.03954   2.90853
   D75       -1.06122   0.00001   0.00012   0.00390   0.00400  -1.05723
   D76        3.08909  -0.00001   0.00013   0.00356   0.00368   3.09277
   D77        1.06820  -0.00005  -0.00003   0.00353   0.00349   1.07170
   D78        1.04696   0.00006   0.00014   0.00439   0.00451   1.05147
   D79       -1.08592   0.00004   0.00016   0.00404   0.00420  -1.08172
   D80       -3.10680   0.00001   0.00000   0.00401   0.00401  -3.10279
   D81        3.13960   0.00003   0.00018   0.00321   0.00339  -3.14019
   D82        1.00673   0.00002   0.00019   0.00287   0.00308   1.00981
   D83       -1.01416  -0.00002   0.00004   0.00284   0.00289  -1.01127
   D84        0.27450  -0.00013   0.00070  -0.02793  -0.02721   0.24729
   D85       -2.89148  -0.00008   0.00074  -0.02878  -0.02801  -2.91949
   D86        2.40478  -0.00009   0.00076  -0.02868  -0.02792   2.37686
   D87       -0.76120  -0.00004   0.00081  -0.02954  -0.02872  -0.78992
   D88       -1.85002  -0.00011   0.00078  -0.02771  -0.02693  -1.87695
   D89        1.26718  -0.00006   0.00082  -0.02857  -0.02773   1.23945
   D90        3.12138   0.00002  -0.00011   0.00141   0.00132   3.12270
   D91       -0.01826   0.00005  -0.00010   0.00293   0.00282  -0.01544
   D92        0.00093  -0.00002  -0.00014   0.00212   0.00200   0.00293
   D93       -3.13871   0.00001  -0.00014   0.00365   0.00349  -3.13521
   D94       -3.12695   0.00005   0.00031  -0.00146  -0.00117  -3.12811
   D95        0.01581   0.00006  -0.00056   0.01391   0.01333   0.02914
   D96       -0.00394   0.00008   0.00034  -0.00216  -0.00183  -0.00578
   D97        3.13881   0.00010  -0.00052   0.01320   0.01266  -3.13171
   D98        0.00247  -0.00005  -0.00011  -0.00131  -0.00143   0.00103
   D99        3.03281   0.00003  -0.00074   0.01219   0.01136   3.04417
   D100      -3.14091  -0.00008  -0.00011  -0.00270  -0.00279   3.13949
   D101      -0.11056   0.00000  -0.00075   0.01080   0.00999  -0.10057
   D102       0.00572  -0.00012  -0.00043   0.00145   0.00103   0.00675
   D103      -3.10635   0.00009  -0.00111   0.02172   0.02058  -3.08577
   D104      -3.13704  -0.00014   0.00044  -0.01394  -0.01350   3.13264
   D105       0.03408   0.00008  -0.00024   0.00632   0.00604   0.04012
   D106      -0.00498   0.00011   0.00033  -0.00011   0.00022  -0.00475
   D107      -3.03521   0.00013   0.00090  -0.01242  -0.01156  -3.04677
   D108       3.10731  -0.00012   0.00100  -0.02028  -0.01928   3.08803
   D109       0.07708  -0.00010   0.00158  -0.03259  -0.03106   0.04602
   D110       0.43897  -0.00025  -0.00357   0.02318   0.01968   0.45865
   D111       1.97143  -0.00002  -0.00315   0.01784   0.01471   1.98613
   D112      -2.86234  -0.00028  -0.00274   0.01122   0.00847  -2.85387
   D113      -1.18436   0.00034  -0.00303   0.02195   0.01895  -1.16541
   D114      -2.83512  -0.00020  -0.00428   0.03853   0.03430  -2.80082
   D115      -1.30267   0.00003  -0.00386   0.03319   0.02933  -1.27334
   D116       0.14675  -0.00023  -0.00345   0.02657   0.02309   0.16985
   D117       1.82473   0.00039  -0.00374   0.03730   0.03357   1.85830
   D118      -0.03604   0.00002   0.00069   0.01178   0.01234  -0.02369
   D119      -2.40629  -0.00021  -0.00180   0.05424   0.05231  -2.35398
   D120       0.00734  -0.00012   0.00055  -0.01479  -0.01423  -0.00688
   D121      -1.53573  -0.00031   0.00016  -0.01028  -0.01005  -1.54578
   D122      -2.96855  -0.00006  -0.00025  -0.00317  -0.00332  -2.97187
   D123       1.62984  -0.00045  -0.00014  -0.00847  -0.00839   1.62145
   D124      -2.24239  -0.00018  -0.00211   0.03178   0.02935  -2.21305
   D125       2.49772  -0.00037  -0.00250   0.03630   0.03352   2.53124
   D126       1.06490  -0.00012  -0.00291   0.04341   0.04026   1.10516
   D127      -0.61990  -0.00051  -0.00280   0.03811   0.03518  -0.58471
   D128       0.77445   0.00003   0.00058  -0.00962  -0.00894   0.76550
   D129      -2.39021   0.00012   0.00059  -0.00133  -0.00065  -2.39085
   D130       0.08530   0.00026   0.00035   0.01635   0.01674   0.10203
   D131      -3.10567   0.00022  -0.00009   0.01595   0.01588  -3.08979
   D132      -3.03410   0.00017   0.00033   0.00839   0.00876  -3.02534
   D133       0.05812   0.00013  -0.00011   0.00799   0.00791   0.06603
   D134      -1.15193  -0.00007  -0.00012  -0.00243  -0.00254  -1.15447
   D135       0.89258  -0.00003  -0.00009  -0.00254  -0.00262   0.88996
   D136       3.02090  -0.00002  -0.00014  -0.00162  -0.00175   3.01915
   D137       1.96785   0.00001  -0.00010   0.00545   0.00534   1.97319
   D138      -2.27082   0.00004  -0.00008   0.00534   0.00525  -2.26557
   D139      -0.14250   0.00005  -0.00013   0.00627   0.00612  -0.13638
   D140      -3.13272   0.00015  -0.00077  -0.00231  -0.00328  -3.13600
   D141       1.41395  -0.00015  -0.00070  -0.00648  -0.00739   1.40656
   D142      -1.48213   0.00035  -0.00112   0.00230   0.00107  -1.48106
   D143      -0.06238  -0.00040  -0.00110  -0.00128  -0.00256  -0.06494
   D144       0.48565   0.00022   0.00357  -0.17017  -0.16567   0.31998
   D145      -1.41658   0.00022   0.00042  -0.00384  -0.00341  -1.41999
   D146       0.60722  -0.00012   0.00034  -0.00482  -0.00448   0.60274
   D147       2.68520  -0.00005   0.00030  -0.00472  -0.00442   2.68078
   D148       1.77432   0.00025   0.00086  -0.00341  -0.00252   1.77180
   D149      -2.48506  -0.00008   0.00078  -0.00438  -0.00359  -2.48865
   D150      -0.40708  -0.00001   0.00074  -0.00428  -0.00353  -0.41061
   D151       0.76195  -0.00045  -0.00123  -0.01519  -0.01644   0.74551
   D152      -2.44381  -0.00056  -0.00051  -0.02663  -0.02717  -2.47098
   D153      -1.31324  -0.00027  -0.00116  -0.01708  -0.01823  -1.33148
   D154       1.76418  -0.00039  -0.00043  -0.02852  -0.02896   1.73521
   D155       2.91322   0.00000  -0.00107  -0.01425  -0.01532   2.89790
   D156      -0.29254  -0.00012  -0.00035  -0.02569  -0.02605  -0.31859
   D157       0.92470   0.00065   0.00090   0.00941   0.01030   0.93501
   D158      -2.14858   0.00077   0.00014   0.02148   0.02160  -2.12698
   D159      -0.02220   0.00044  -0.00008   0.01130   0.01121  -0.01099
   D160      -2.93629   0.00073   0.00057   0.01564   0.01619  -2.92010
   D161       3.05295   0.00034   0.00067  -0.00029   0.00040   3.05335
   D162       0.13886   0.00063   0.00131   0.00405   0.00538   0.14424
   D163      -2.78841   0.00018   0.00040   0.00261   0.00294  -2.78547
   D164       0.47511  -0.00040   0.00017   0.00323   0.00349   0.47860
   D165      -1.21716   0.00019   0.00022   0.00233   0.00263  -1.21453
   D166       1.96494   0.00104  -0.00045   0.02539   0.02490   1.98984
   D167      -2.53651  -0.00034   0.00079  -0.03248  -0.03169  -2.56820
   D168      -0.45178  -0.00020   0.00089  -0.03244  -0.03155  -0.48333
   D169       1.62494  -0.00011   0.00086  -0.03095  -0.03009   1.59485
   D170       0.82950  -0.00004   0.00142  -0.02792  -0.02650   0.80300
   D171       2.91423   0.00010   0.00152  -0.02788  -0.02636   2.88787
   D172      -1.29224   0.00020   0.00149  -0.02639  -0.02490  -1.31714
   D173      -2.66958  -0.00035   0.00458  -0.18302  -0.17854  -2.84812
   D174      -0.93502  -0.00007   0.00457  -0.18021  -0.17578  -1.11079
   D175       1.96322  -0.00061   0.00496  -0.18902  -0.18434   1.77888
   D176       0.53689   0.00007   0.00505  -0.18820  -0.18352   0.35337
   D177       1.16528   0.00061   0.00295   0.01405   0.01696   1.18224
   D178      -3.09811   0.00054   0.00306   0.01140   0.01448  -3.08362
   D179      -0.94308   0.00018   0.00123   0.03061   0.03182  -0.91126
   D180      -0.81420   0.00029   0.00329   0.00401   0.00727  -0.80694
   D181       1.20560   0.00022   0.00340   0.00136   0.00479   1.21038
   D182      -2.92257  -0.00013   0.00157   0.02056   0.02213  -2.90044
   D183      -2.90607  -0.00007   0.00120   0.02900   0.03018  -2.87589
   D184      -0.88627  -0.00014   0.00131   0.02635   0.02770  -0.85857
   D185       1.26875  -0.00050  -0.00052   0.04555   0.04505   1.31380
   D186       2.69309   0.00020  -0.00751   0.28629   0.27879   2.97188
   D187      -1.51009   0.00023  -0.00730   0.28422   0.27694  -1.23315
   D188       0.56130   0.00055  -0.00633   0.27423   0.26789   0.82919
   D189      -1.58632   0.00025  -0.00787   0.29272   0.28486  -1.30146
   D190       0.49368   0.00029  -0.00766   0.29065   0.28301   0.77669
   D191       2.56507   0.00060  -0.00669   0.28066   0.27396   2.83903
   D192       0.48900   0.00040  -0.00603   0.27176   0.26571   0.75472
   D193       2.56901   0.00044  -0.00582   0.26969   0.26386   2.83287
   D194      -1.64279   0.00075  -0.00486   0.25970   0.25481  -1.38798
   D195       2.83477   0.00107   0.00312   0.10881   0.11215   2.94692
   D196      -0.26188  -0.00043  -0.00208   0.02869   0.02629  -0.23559
   D197       0.66871   0.00109   0.00136   0.13025   0.13188   0.80059
   D198      -2.42794  -0.00041  -0.00384   0.05013   0.04602  -2.38192
   D199      -1.26982   0.00069   0.00189   0.11904   0.12126  -1.14856
   D200       1.91672  -0.00081  -0.00330   0.03892   0.03540   1.95212
   D201      -2.11469  -0.00090  -0.00615  -0.01766  -0.02318  -2.13787
   D202       0.98159   0.00056  -0.00088   0.06408   0.06257   1.04416
   D203      -0.06831   0.00053   0.00208   0.03367   0.03565  -0.03266
   D204       3.13148   0.00085   0.00418   0.00795   0.01202  -3.13969
   D205       3.11856  -0.00100  -0.00316  -0.04745  -0.05050   3.06807
   D206       0.03517  -0.00068  -0.00106  -0.07318  -0.07413  -0.03896
         Item               Value     Threshold  Converged?
 Maximum Force            0.004770     0.000450     NO 
 RMS     Force            0.000448     0.000300     NO 
 Maximum Displacement     0.684249     0.001800     NO 
 RMS     Displacement     0.110246     0.001200     NO 
 Predicted change in Energy=-1.130220D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.615263   -1.176363   -0.019201
      2          6           0        6.094517    0.155614   -0.635287
      3          6           0        5.266664    1.373136   -0.168203
      4          6           0        3.809055    1.309597   -0.628082
      5          8           0        3.508300    0.865101   -1.785138
      6          8           0        2.886600    1.729508    0.241114
      7          6           0        2.245838   -4.107209   -3.146536
      8          6           0        0.916934   -3.819435   -3.875281
      9          6           0        0.088727   -2.761088   -3.196010
     10          6           0        0.243391   -2.064124   -2.007445
     11          7           0       -1.098241   -2.256333   -3.754605
     12          6           0       -1.604408   -1.286991   -2.924523
     13          7           0       -0.812703   -1.150001   -1.853847
     14          6           0       -4.229343   -4.140249    1.998054
     15          6           0       -4.795149   -2.756265    2.383436
     16          6           0       -3.953014   -1.620172    1.865354
     17          6           0       -2.938532   -1.565140    0.920329
     18          7           0       -4.109318   -0.290747    2.296343
     19          6           0       -3.206776    0.502007    1.624718
     20          7           0       -2.486762   -0.245092    0.781207
     21          1           0        4.580629   -1.387646   -0.319666
     22          1           0        5.662270   -1.146166    1.079257
     23          1           0        6.240552   -2.012867   -0.357184
     24          1           0        7.150487    0.323789   -0.378503
     25          1           0        6.026701    0.094423   -1.728105
     26          1           0        5.287755    1.474818    0.923940
     27          1           0        5.705560    2.291346   -0.587838
     28          1           0        2.868500   -3.206597   -3.089612
     29          1           0        2.810325   -4.876908   -3.684464
     30          1           0        2.069768   -4.470854   -2.126617
     31          1           0        1.135676   -3.501200   -4.905866
     32          1           0        0.335089   -4.750697   -3.952901
     33          1           0        1.034480   -2.122759   -1.279387
     34          1           0       -1.500700   -2.545020   -4.637264
     35          1           0       -2.491013   -0.707208   -3.120128
     36          1           0       -4.181673   -4.260975    0.909112
     37          1           0       -3.221105   -4.285400    2.404330
     38          1           0       -4.870356   -4.936623    2.391885
     39          1           0       -4.875997   -2.688234    3.478593
     40          1           0       -5.819585   -2.664194    1.992985
     41          1           0       -2.511153   -2.365175    0.339172
     42          1           0       -4.767880    0.026689    2.996478
     43          1           0       -3.064721    1.557371    1.786563
     44          8           0        0.854403    1.311408   -1.096636
     45          1           0        1.373641    0.980830   -1.866028
     46          1           0        1.658080    1.503694   -0.379466
     47          6           0       -2.872512    2.630630   -1.705302
     48          8           0       -2.270200    1.513199   -1.752496
     49          7           0       -2.255022    3.782021   -1.311929
     50          6           0       -0.818063    3.873073   -1.025977
     51          6           0       -0.446789    3.380978    0.379339
     52          8           0       -0.976223    2.314683    0.844619
     53          7           0        0.509358    4.070005    1.033500
     54          1           0       -0.266524    3.205284   -1.700073
     55          1           0       -0.490365    4.903423   -1.197200
     56          1           0       -2.809271    4.628116   -1.254751
     57          1           0        0.936847    4.862814    0.566364
     58          6           0        1.168544    3.579096    2.260220
     59          1           0        1.419686    4.428375    2.903174
     60          1           0        0.476238    2.916610    2.784314
     61          1           0        2.069765    3.018020    1.984738
     62          6           0       -4.331061    2.741353   -2.110483
     63          1           0       -4.419865    2.535671   -3.183676
     64          1           0       -4.912272    1.979409   -1.581416
     65          1           0       -4.761392    3.727489   -1.908801
     66         30           0       -0.833298    0.396237   -0.405387
     67          6           0        3.094914   -0.988053    3.672643
     68          1           0        2.669776   -0.184515    4.290051
     69          1           0        4.153650   -0.736413    3.532083
     70          6           0        2.470670   -0.950664    2.257180
     71          1           0        2.794492   -0.043948    1.727258
     72          1           0        2.856594   -1.792907    1.665198
     73          8           0        0.436415   -0.696270    0.972480
     74          6           0        0.957765   -0.940653    2.109446
     75          7           0        0.154071   -1.236327    3.166824
     76          1           0        0.533498   -1.496323    4.066019
     77          1           0       -0.851019   -1.224245    3.041593
     78          6           0        3.051966   -2.346200    4.427513
     79          1           0        3.312278   -3.180387    3.763584
     80          1           0        3.775498   -2.342550    5.250025
     81          1           0        2.080372   -2.568445    4.894426
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0954164      0.0728564      0.0688234
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4771.5312208031 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32867 LenP2D=  118195.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999272   -0.034505   -0.006845   -0.014743 Ang=  -4.37 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97514496     A.U. after   12 cycles
            NFock= 12  Conv=0.71D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32867 LenP2D=  118195.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000027792    0.000210147    0.000439083
      3        6          -0.000071247    0.000514164   -0.000357872
      4        6           0.001222362    0.000312809   -0.001767803
      5        8           0.000157512   -0.000621668    0.001506293
      6        8           0.000004556   -0.001864102   -0.000640171
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000181666    0.000027555    0.000070286
      9        6          -0.000072689   -0.000540882   -0.000922391
     10        6          -0.000171530    0.000480268    0.000847003
     11        7           0.000112736    0.000338670    0.000694750
     12        6           0.000571845   -0.000199679   -0.000370530
     13        7          -0.000833929   -0.000296723   -0.000200351
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000228361   -0.000305699    0.000024272
     16        6           0.000633407   -0.000058037    0.000498740
     17        6          -0.000129014   -0.000600827    0.000662786
     18        7          -0.000309731   -0.000421462   -0.000762431
     19        6          -0.000207210    0.000406878   -0.000348438
     20        7           0.000293894    0.000879662   -0.000169971
     21        1          -0.000075789    0.000176408    0.000004579
     22        1           0.000081269    0.000161245   -0.000200563
     23        1          -0.000138364   -0.000075522    0.000002666
     24        1           0.000107242   -0.000205227   -0.000065532
     25        1          -0.000222272   -0.000326645    0.000078170
     26        1           0.000126623    0.000114249    0.000134883
     27        1           0.000104233    0.000000999   -0.000079679
     28        1           0.000041570   -0.000015294   -0.000056463
     29        1          -0.000086312   -0.000009629   -0.000121117
     30        1           0.000032119   -0.000025470   -0.000065694
     31        1           0.000046291   -0.000052379   -0.000040470
     32        1          -0.000058557   -0.000057414    0.000065452
     33        1           0.000019975   -0.000037341    0.000040641
     34        1          -0.000154830   -0.000021801    0.000058614
     35        1          -0.000130058    0.000145079    0.000051703
     36        1          -0.000006044    0.000038391    0.000088560
     37        1          -0.000086102   -0.000004268    0.000040604
     38        1           0.000157771    0.000182343   -0.000044960
     39        1          -0.000163327    0.000026926   -0.000123844
     40        1           0.000097701    0.000060228    0.000112724
     41        1          -0.000067587    0.000047166   -0.000213644
     42        1           0.000141307    0.000073182    0.000168914
     43        1           0.000347683    0.000260496    0.000394695
     44        8           0.001376569   -0.001500962   -0.002385087
     45        1           0.000312208    0.000074691    0.000379350
     46        1          -0.000843667    0.003460019    0.002173164
     47        6           0.000986385   -0.001232735   -0.000282714
     48        8          -0.000518021    0.001254976   -0.000447429
     49        7          -0.000705122   -0.000179462    0.000442773
     50        6           0.000599989    0.000334171   -0.000601702
     51        6          -0.001112837   -0.001530698   -0.000003880
     52        8           0.000790835    0.000606655    0.000492383
     53        7          -0.000304845    0.000370949    0.000010306
     54        1          -0.000065818   -0.000265920    0.000098306
     55        1          -0.000026156    0.000181503   -0.000076106
     56        1          -0.000135950    0.000047679    0.000112660
     57        1           0.000033506    0.000280255   -0.000071569
     58        6           0.000269162   -0.000380458    0.000073992
     59        1          -0.000184658   -0.000061369   -0.000008938
     60        1           0.000066695    0.000167594   -0.000150401
     61        1          -0.000348597    0.000185851    0.000194165
     62        6          -0.000028668    0.000000065    0.000078418
     63        1           0.000036329    0.000058712    0.000100137
     64        1          -0.000074281    0.000042069   -0.000034600
     65        1           0.000023722   -0.000002985    0.000042124
     66       30          -0.001304913   -0.000262251   -0.000202436
     67        6          -0.001082297   -0.002946914    0.000257786
     68        1          -0.000201012    0.000166536   -0.001455026
     69        1          -0.000127970    0.001565123   -0.000479493
     70        6           0.000686955    0.002296577   -0.002236678
     71        1          -0.001160500   -0.000045839    0.000091883
     72        1           0.001625764   -0.000168331    0.000962016
     73        8          -0.001830320    0.001210248   -0.002498784
     74        6           0.002159377   -0.006874568    0.008246493
     75        7          -0.001024922    0.001701476   -0.005112301
     76        1          -0.000703678    0.000566211   -0.000370868
     77        1          -0.000104639   -0.000353021    0.000908506
     78        6           0.002099988    0.002747934   -0.000509413
     79        1           0.000623004    0.000263170    0.000511350
     80        1          -0.001387249    0.000554421   -0.000395587
     81        1           0.000509358   -0.000951079    0.002593680
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008246493 RMS     0.001071261

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005950358 RMS     0.000700831
 Search for a local minimum.
 Step number  12 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -8.02D-04 DEPred=-1.13D-03 R= 7.09D-01
 TightC=F SS=  1.41D+00  RLast= 9.90D-01 DXNew= 2.0182D+00 2.9693D+00
 Trust test= 7.09D-01 RLast= 9.90D-01 DXMaxT set to 2.02D+00
 ITU=  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00072   0.00230   0.00230   0.00230   0.00236
     Eigenvalues ---    0.00248   0.00253   0.00276   0.00376   0.00432
     Eigenvalues ---    0.00545   0.00547   0.00671   0.00694   0.00717
     Eigenvalues ---    0.00762   0.00777   0.00785   0.01010   0.01082
     Eigenvalues ---    0.01195   0.01251   0.01292   0.01327   0.01361
     Eigenvalues ---    0.01373   0.01394   0.01507   0.01575   0.01695
     Eigenvalues ---    0.01823   0.01827   0.01896   0.01921   0.01953
     Eigenvalues ---    0.02072   0.02109   0.02119   0.02255   0.02259
     Eigenvalues ---    0.02271   0.02356   0.02575   0.02818   0.02902
     Eigenvalues ---    0.03097   0.03193   0.03398   0.03457   0.03568
     Eigenvalues ---    0.03818   0.04031   0.04103   0.04488   0.04686
     Eigenvalues ---    0.04781   0.05046   0.05174   0.05215   0.05307
     Eigenvalues ---    0.05372   0.05387   0.05406   0.05417   0.05425
     Eigenvalues ---    0.05495   0.05506   0.05529   0.05542   0.05790
     Eigenvalues ---    0.06342   0.06907   0.06984   0.07134   0.07474
     Eigenvalues ---    0.07482   0.07508   0.07598   0.07671   0.08038
     Eigenvalues ---    0.08324   0.08521   0.09023   0.09075   0.09378
     Eigenvalues ---    0.09388   0.09445   0.09675   0.09719   0.09979
     Eigenvalues ---    0.10391   0.10641   0.10923   0.12137   0.12358
     Eigenvalues ---    0.12717   0.12826   0.12857   0.13027   0.13195
     Eigenvalues ---    0.13390   0.13637   0.14113   0.14405   0.14805
     Eigenvalues ---    0.15119   0.15742   0.15776   0.15932   0.15967
     Eigenvalues ---    0.15974   0.15980   0.15986   0.15990   0.15993
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16015   0.16021
     Eigenvalues ---    0.16054   0.16093   0.16168   0.16548   0.19385
     Eigenvalues ---    0.20078   0.20837   0.21573   0.21727   0.21798
     Eigenvalues ---    0.21953   0.22139   0.22251   0.22420   0.22731
     Eigenvalues ---    0.22832   0.23474   0.23585   0.23620   0.23753
     Eigenvalues ---    0.24469   0.24761   0.24937   0.24957   0.24997
     Eigenvalues ---    0.27036   0.27509   0.27741   0.28032   0.28096
     Eigenvalues ---    0.28158   0.28203   0.28282   0.28681   0.29544
     Eigenvalues ---    0.30692   0.30751   0.31619   0.32369   0.33363
     Eigenvalues ---    0.33581   0.33630   0.33665   0.33672   0.33752
     Eigenvalues ---    0.33756   0.33763   0.33854   0.33907   0.33988
     Eigenvalues ---    0.34013   0.34029   0.34043   0.34058   0.34069
     Eigenvalues ---    0.34094   0.34110   0.34148   0.34166   0.34168
     Eigenvalues ---    0.34281   0.34286   0.34293   0.34301   0.34410
     Eigenvalues ---    0.34626   0.34696   0.35098   0.36236   0.36303
     Eigenvalues ---    0.36319   0.36350   0.36658   0.37173   0.37198
     Eigenvalues ---    0.37231   0.37245   0.37276   0.37450   0.38821
     Eigenvalues ---    0.39185   0.39716   0.42374   0.42616   0.45159
     Eigenvalues ---    0.45247   0.45471   0.45579   0.45603   0.45622
     Eigenvalues ---    0.47667   0.48629   0.48760   0.49015   0.49235
     Eigenvalues ---    0.49395   0.54883   0.55346   0.55734   0.56658
     Eigenvalues ---    0.70803   0.71491   0.74106   0.759201000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10
 RFO step:  Lambda=-5.31135471D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.74575    0.13126    0.12299
 Iteration  1 RMS(Cart)=  0.10782796 RMS(Int)=  0.02229574
 Iteration  2 RMS(Cart)=  0.02651095 RMS(Int)=  0.00199033
 Iteration  3 RMS(Cart)=  0.00205860 RMS(Int)=  0.00011873
 Iteration  4 RMS(Cart)=  0.00001017 RMS(Int)=  0.00011849
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011849
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00016   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00018   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00012   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00005   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00006   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00017   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00004   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00017   0.00000   0.00000   0.00000  -2.60749
    R1        2.91742  -0.00014  -0.00017  -0.00071  -0.00099   2.91643
    R2        2.07473  -0.00010  -0.00004   0.00044   0.00047   2.07520
    R3        2.07847   0.00022   0.00009   0.00044   0.00060   2.07907
    R4        2.07436   0.00014   0.00013  -0.00001   0.00003   2.07440
    R5        2.91892   0.00050   0.00094  -0.00210  -0.00108   2.91784
    R6        2.07809  -0.00011   0.00000  -0.00033  -0.00034   2.07776
    R7        2.07233   0.00013   0.00010   0.00011   0.00021   2.07254
    R8        2.89082   0.00025  -0.00020   0.00153   0.00139   2.89221
    R9        2.07316  -0.00010  -0.00021   0.00042   0.00021   2.07337
   R10        2.08027  -0.00008  -0.00019   0.00050   0.00031   2.08058
   R11        2.41028   0.00157   0.00103  -0.00141  -0.00035   2.40993
   R12        2.52316  -0.00089  -0.00097   0.00162   0.00081   2.52397
   R13        4.04273  -0.00013  -0.00534   0.02292   0.01755   4.06029
   R14        2.63573  -0.00069  -0.00038  -0.00512  -0.00543   2.63030
   R15        2.91525   0.00008   0.00030  -0.00086  -0.00050   2.91475
   R16        2.07186  -0.00003   0.00000  -0.00012  -0.00015   2.07171
   R17        2.07048   0.00001   0.00008  -0.00036  -0.00020   2.07028
   R18        2.07309   0.00008   0.00006   0.00004   0.00002   2.07311
   R19        2.84555   0.00000   0.00016   0.00011   0.00019   2.84574
   R20        2.07975  -0.00006  -0.00005  -0.00006  -0.00011   2.07965
   R21        2.08026   0.00002   0.00001  -0.00001  -0.00001   2.08025
   R22        2.62010  -0.00027   0.00029  -0.00104  -0.00090   2.61919
   R23        2.65619   0.00043   0.00016   0.00045   0.00064   2.65683
   R24        2.65542  -0.00016  -0.00047   0.00109   0.00051   2.65593
   R25        2.03471  -0.00004  -0.00007   0.00018   0.00011   2.03482
   R26        2.59441   0.00030   0.00034  -0.00047  -0.00007   2.59435
   R27        1.91264   0.00001   0.00006  -0.00019  -0.00013   1.91251
   R28        2.52963   0.00019   0.00034  -0.00101  -0.00065   2.52898
   R29        2.03572  -0.00001   0.00012  -0.00046  -0.00033   2.03538
   R30        4.00395   0.00033   0.00439  -0.01299  -0.00869   3.99526
   R31        2.91782  -0.00027  -0.00024  -0.00102  -0.00124   2.91657
   R32        2.07237   0.00008   0.00004   0.00031   0.00034   2.07271
   R33        2.07239   0.00006   0.00007   0.00004   0.00019   2.07258
   R34        2.07027  -0.00001   0.00006  -0.00034  -0.00036   2.06992
   R35        2.84610  -0.00010  -0.00023  -0.00019  -0.00035   2.84574
   R36        2.07916   0.00010   0.00000   0.00034   0.00034   2.07950
   R37        2.07904   0.00014   0.00023  -0.00036  -0.00013   2.07891
   R38        2.62208   0.00017  -0.00020   0.00198   0.00184   2.62392
   R39        2.65744   0.00013  -0.00011   0.00029   0.00017   2.65761
   R40        2.64965   0.00042   0.00057  -0.00072  -0.00007   2.64958
   R41        2.03569  -0.00010   0.00004  -0.00013  -0.00008   2.03561
   R42        2.60078   0.00034   0.00001  -0.00038  -0.00039   2.60038
   R43        1.91288   0.00003   0.00003   0.00008   0.00010   1.91298
   R44        2.52693   0.00034   0.00029  -0.00023   0.00006   2.52699
   R45        2.03544   0.00018   0.00003   0.00043   0.00046   2.03590
   R46        4.03236   0.00021   0.00200  -0.00646  -0.00439   4.02797
   R47        1.86198   0.00000  -0.00004   0.00025   0.00017   1.86215
   R48        2.06768  -0.00065  -0.00067  -0.00008  -0.00075   2.06693
   R49        3.85601  -0.00178  -0.00621   0.01321   0.00710   3.86311
   R50        2.40052  -0.00085  -0.00034   0.00037   0.00005   2.40057
   R51        2.57845   0.00025   0.00035  -0.00022   0.00014   2.57859
   R52        2.86828   0.00004  -0.00006   0.00015   0.00009   2.86837
   R53        4.27888  -0.00033  -0.00175   0.00441   0.00268   4.28157
   R54        2.77404  -0.00007  -0.00007   0.00112   0.00104   2.77509
   R55        1.91445  -0.00002   0.00003  -0.00016  -0.00013   1.91432
   R56        2.89992  -0.00011   0.00011  -0.00031  -0.00022   2.89970
   R57        2.07401   0.00026   0.00021  -0.00023  -0.00001   2.07399
   R58        2.06864   0.00016   0.00012   0.00009   0.00021   2.06885
   R59        2.41543  -0.00014   0.00020  -0.00084  -0.00066   2.41477
   R60        2.54721   0.00059  -0.00028   0.00201   0.00173   2.54894
   R61        4.33542  -0.00044  -0.01557   0.05305   0.03747   4.37289
   R62        1.91741   0.00015   0.00019  -0.00036  -0.00017   1.91723
   R63        2.79038  -0.00001  -0.00001  -0.00004  -0.00005   2.79033
   R64        2.06814  -0.00001   0.00011  -0.00037  -0.00025   2.06788
   R65        2.06391   0.00002  -0.00007   0.00046   0.00039   2.06431
   R66        2.07259   0.00021  -0.00007   0.00083   0.00076   2.07335
   R67        2.07176   0.00008   0.00008  -0.00003   0.00005   2.07181
   R68        2.06860  -0.00005  -0.00002  -0.00008  -0.00010   2.06850
   R69        2.06865   0.00000   0.00003  -0.00013  -0.00010   2.06855
   R70        4.09869  -0.00030  -0.00222   0.00049  -0.00173   4.09695
   R71        2.07664   0.00070   0.00211  -0.00569  -0.00358   2.07306
   R72        2.07354   0.00042  -0.00004   0.00182   0.00178   2.07532
   R73        2.92426  -0.00056  -0.00109   0.00062  -0.00047   2.92380
   R74        2.93744  -0.00319   0.00119  -0.01480  -0.01361   2.92382
   R75        2.07682   0.00044   0.00014   0.00149   0.00162   2.07844
   R76        2.07763  -0.00008   0.00122  -0.00352  -0.00230   2.07532
   R77        2.87264  -0.00147   0.00229  -0.01091  -0.00862   2.86402
   R78        2.40836  -0.00326  -0.00352   0.00736   0.00383   2.41219
   R79        2.57127   0.00182   0.00212   0.00003   0.00214   2.57342
   R80        1.90864   0.00044   0.00040  -0.00091  -0.00051   1.90812
   R81        1.91417   0.00010   0.00114  -0.00347  -0.00233   1.91184
   R82        2.07391  -0.00013   0.00103  -0.00391  -0.00288   2.07103
   R83        2.07012   0.00116   0.00084   0.00020   0.00104   2.07117
   R84        2.07990  -0.00028   0.00029  -0.00130  -0.00101   2.07889
    A1        1.92769  -0.00019   0.00024  -0.00143  -0.00119   1.92650
    A2        1.94077  -0.00012  -0.00068   0.00106   0.00038   1.94115
    A3        1.93668   0.00002  -0.00003   0.00051   0.00056   1.93723
    A4        1.89534   0.00008  -0.00041   0.00068   0.00017   1.89552
    A5        1.88167   0.00013   0.00039  -0.00007   0.00033   1.88201
    A6        1.87977   0.00009   0.00052  -0.00076  -0.00023   1.87953
    A7        1.97470  -0.00013   0.00095  -0.00563  -0.00443   1.97027
    A8        1.91437  -0.00014  -0.00110  -0.00069  -0.00188   1.91249
    A9        1.90746  -0.00009   0.00035   0.00031   0.00059   1.90805
   A10        1.90022   0.00007  -0.00072   0.00244   0.00164   1.90186
   A11        1.88829   0.00035   0.00088   0.00270   0.00352   1.89180
   A12        1.87613  -0.00005  -0.00041   0.00125   0.00087   1.87700
   A13        1.96821   0.00064   0.00001   0.00474   0.00491   1.97311
   A14        1.94313  -0.00001   0.00032  -0.00163  -0.00127   1.94186
   A15        1.90552  -0.00012  -0.00224   0.00830   0.00593   1.91145
   A16        1.89805  -0.00032   0.00080  -0.00424  -0.00349   1.89455
   A17        1.87543  -0.00025  -0.00046  -0.00098  -0.00151   1.87392
   A18        1.86974   0.00003   0.00163  -0.00677  -0.00513   1.86461
   A19        2.10816   0.00028  -0.00194   0.00966   0.00755   2.11570
   A20        2.03703  -0.00053   0.00169  -0.00923  -0.00750   2.02954
   A21        2.13796   0.00026   0.00026  -0.00025  -0.00015   2.13781
   A22        1.82424  -0.00049   0.00089  -0.00391  -0.00311   1.82113
   A23        1.84208  -0.00028  -0.00220   0.00575   0.00337   1.84545
   A24        1.93962  -0.00001  -0.00026   0.00100   0.00074   1.94036
   A25        1.92083   0.00023   0.00060   0.00021   0.00075   1.92158
   A26        1.94203  -0.00007  -0.00029  -0.00009  -0.00036   1.94167
   A27        1.88595  -0.00006  -0.00012   0.00042   0.00027   1.88622
   A28        1.89143  -0.00001   0.00022  -0.00156  -0.00127   1.89017
   A29        1.88208  -0.00008  -0.00015  -0.00001  -0.00017   1.88191
   A30        1.97339  -0.00034  -0.00048   0.00124   0.00053   1.97392
   A31        1.90189   0.00013   0.00000   0.00074   0.00083   1.90272
   A32        1.90796   0.00004  -0.00007  -0.00077  -0.00079   1.90717
   A33        1.90552   0.00008   0.00032  -0.00018   0.00020   1.90572
   A34        1.91313   0.00018   0.00043  -0.00084  -0.00035   1.91278
   A35        1.85839  -0.00008  -0.00018  -0.00027  -0.00047   1.85791
   A36        2.31673  -0.00010  -0.00078   0.00289   0.00189   2.31862
   A37        2.13837   0.00013   0.00092  -0.00339  -0.00224   2.13613
   A38        1.82798  -0.00003  -0.00016   0.00051   0.00035   1.82834
   A39        1.91439   0.00027   0.00036  -0.00061  -0.00020   1.91420
   A40        2.25782  -0.00017  -0.00038   0.00126   0.00085   2.25866
   A41        2.11030  -0.00009   0.00007  -0.00046  -0.00042   2.10988
   A42        1.90139  -0.00018  -0.00010  -0.00029  -0.00043   1.90096
   A43        2.18945  -0.00003  -0.00014  -0.00007  -0.00020   2.18925
   A44        2.19206   0.00022   0.00024   0.00053   0.00078   2.19284
   A45        1.91537   0.00000   0.00007   0.00021   0.00023   1.91561
   A46        2.18175   0.00005  -0.00022   0.00122   0.00102   2.18277
   A47        2.18574  -0.00005   0.00010  -0.00134  -0.00122   2.18453
   A48        1.86555  -0.00006  -0.00014   0.00026   0.00012   1.86567
   A49        2.16129   0.00029   0.00153  -0.00136  -0.00020   2.16110
   A50        2.23409  -0.00023  -0.00229   0.00574   0.00368   2.23777
   A51        1.94168  -0.00004  -0.00010  -0.00002  -0.00012   1.94156
   A52        1.94236   0.00011   0.00040   0.00007   0.00041   1.94277
   A53        1.92563  -0.00035  -0.00060  -0.00122  -0.00178   1.92385
   A54        1.88949  -0.00001  -0.00023   0.00093   0.00067   1.89016
   A55        1.87797   0.00016   0.00015   0.00047   0.00068   1.87865
   A56        1.88446   0.00014   0.00040  -0.00019   0.00020   1.88466
   A57        1.96642   0.00042   0.00041   0.00144   0.00203   1.96844
   A58        1.90794  -0.00011   0.00028  -0.00118  -0.00091   1.90702
   A59        1.90461  -0.00011  -0.00015   0.00005  -0.00020   1.90441
   A60        1.91436  -0.00020  -0.00046  -0.00016  -0.00067   1.91369
   A61        1.91288  -0.00014  -0.00025  -0.00105  -0.00134   1.91154
   A62        1.85424   0.00012   0.00015   0.00087   0.00105   1.85528
   A63        2.30908   0.00023   0.00094  -0.00112  -0.00005   2.30903
   A64        2.14783  -0.00029  -0.00091  -0.00046  -0.00147   2.14636
   A65        1.82607   0.00006  -0.00002   0.00165   0.00159   1.82766
   A66        1.91824  -0.00014  -0.00002  -0.00218  -0.00219   1.91604
   A67        2.24983   0.00005  -0.00003   0.00097   0.00094   2.25077
   A68        2.11511   0.00009   0.00005   0.00122   0.00126   2.11637
   A69        1.89873   0.00019   0.00035  -0.00145  -0.00108   1.89766
   A70        2.19045  -0.00005  -0.00012   0.00093   0.00082   2.19127
   A71        2.19389  -0.00014  -0.00021   0.00045   0.00026   2.19414
   A72        1.91678  -0.00029  -0.00027   0.00073   0.00048   1.91726
   A73        2.18652   0.00009   0.00057  -0.00281  -0.00224   2.18428
   A74        2.17876   0.00021  -0.00008   0.00128   0.00119   2.17995
   A75        1.86494   0.00018  -0.00003   0.00130   0.00122   1.86615
   A76        2.19913  -0.00073   0.00219  -0.00839  -0.00612   2.19301
   A77        2.21442   0.00055  -0.00260   0.00919   0.00645   2.22087
   A78        1.75555   0.00022   0.00108  -0.00286  -0.00185   1.75370
   A79        2.15305  -0.00028   0.00675  -0.02167  -0.01541   2.13764
   A80        2.05363   0.00029   0.00471  -0.00422   0.00133   2.05496
   A81        2.11116  -0.00040  -0.00133  -0.00014  -0.00168   2.10948
   A82        2.13937  -0.00109  -0.00080   0.00102   0.00022   2.13959
   A83        2.10585   0.00063   0.00058  -0.00086  -0.00028   2.10557
   A84        2.03788   0.00046   0.00019  -0.00016   0.00004   2.03792
   A85        2.36417   0.00081  -0.00301   0.01140   0.00839   2.37256
   A86        2.15495  -0.00020   0.00024   0.00181   0.00203   2.15699
   A87        2.06399   0.00018   0.00014  -0.00129  -0.00113   2.06285
   A88        2.06319   0.00001  -0.00041  -0.00043  -0.00083   2.06236
   A89        1.97722   0.00073  -0.00012   0.00473   0.00455   1.98177
   A90        1.91191  -0.00038  -0.00073   0.00185   0.00113   1.91304
   A91        1.89752  -0.00004   0.00009  -0.00036  -0.00024   1.89728
   A92        1.81911  -0.00015   0.00054  -0.00496  -0.00442   1.81469
   A93        1.95265  -0.00034  -0.00001  -0.00101  -0.00100   1.95165
   A94        1.90307   0.00015   0.00022  -0.00045  -0.00023   1.90284
   A95        2.09515  -0.00010  -0.00082   0.00183   0.00091   2.09606
   A96        2.03995  -0.00068   0.00016  -0.00163  -0.00142   2.03853
   A97        2.14551   0.00079   0.00091  -0.00009   0.00088   2.14638
   A98        2.06400  -0.00105   0.00160  -0.00919  -0.00766   2.05634
   A99        2.06558   0.00000   0.00001  -0.00068  -0.00068   2.06490
   A100       2.15305   0.00021   0.00072  -0.00138  -0.00066   2.15238
   A101       2.04223  -0.00023  -0.00070   0.00144   0.00074   2.04297
   A102       1.90977   0.00009   0.00034  -0.00117  -0.00084   1.90893
   A103       1.89372   0.00021   0.00006   0.00181   0.00187   1.89559
   A104       1.90523  -0.00032  -0.00097   0.00045  -0.00053   1.90470
   A105       1.91161  -0.00009  -0.00006   0.00006  -0.00001   1.91161
   A106       1.93477  -0.00014   0.00055  -0.00368  -0.00314   1.93163
   A107       1.90825   0.00026   0.00007   0.00267   0.00274   1.91099
   A108       1.90230   0.00008   0.00023  -0.00017   0.00006   1.90236
   A109       1.90754  -0.00011  -0.00045   0.00120   0.00075   1.90829
   A110       1.97609   0.00005   0.00024  -0.00096  -0.00072   1.97538
   A111       1.87499   0.00005   0.00016  -0.00014   0.00002   1.87501
   A112       1.89390  -0.00008  -0.00006  -0.00026  -0.00032   1.89358
   A113       1.90633   0.00001  -0.00012   0.00036   0.00023   1.90656
   A114       1.73995   0.00026  -0.00112   0.00727   0.00612   1.74607
   A115       1.65859   0.00030  -0.00198   0.01060   0.00854   1.66713
   A116       1.53023   0.00019   0.00198  -0.00604  -0.00393   1.52630
   A117       1.63184  -0.00014  -0.00235   0.00701   0.00453   1.63637
   A118       1.55816  -0.00031   0.00022  -0.00306  -0.00294   1.55522
   A119       1.47070   0.00049   0.00201  -0.00851  -0.00648   1.46421
   A120       1.51974   0.00056   0.00666  -0.02026  -0.01349   1.50625
   A121       1.67306  -0.00039   0.00016  -0.00566  -0.00564   1.66742
   A122       1.43141  -0.00119   0.00068  -0.00905  -0.00841   1.42300
   A123       1.52771   0.00012  -0.00696   0.02863   0.02180   1.54951
   A124       1.44256   0.00012   0.00240  -0.00980  -0.00741   1.43516
   A125       1.68257  -0.00013  -0.00244   0.01015   0.00775   1.69033
   A126       1.85206  -0.00118  -0.00469   0.00861   0.00390   1.85596
   A127       1.91791   0.00210  -0.00033   0.00174   0.00138   1.91929
   A128       1.93409   0.00036  -0.00160  -0.00994  -0.01152   1.92257
   A129       1.84058   0.00161   0.00479   0.00385   0.00861   1.84919
   A130       1.86423   0.00192   0.00747  -0.00135   0.00612   1.87036
   A131       2.04224  -0.00452  -0.00518  -0.00107  -0.00625   2.03599
   A132       1.91998   0.00066   0.00665  -0.00828  -0.00164   1.91834
   A133       1.90965   0.00233   0.00225  -0.00380  -0.00151   1.90813
   A134       2.08350  -0.00399  -0.00577   0.00054  -0.00524   2.07826
   A135       1.84313  -0.00068  -0.00358   0.01001   0.00647   1.84959
   A136       1.81415   0.00236   0.00421   0.00794   0.01213   1.82627
   A137       1.87766  -0.00044  -0.00388  -0.00446  -0.00835   1.86930
   A138       2.69706  -0.00146  -0.00296   0.00561   0.00269   2.69975
   A139       2.08874   0.00146   0.00123   0.00871   0.00968   2.09842
   A140       2.10703  -0.00595  -0.00671  -0.00604  -0.01301   2.09402
   A141       2.08669   0.00456   0.00548  -0.00123   0.00399   2.09068
   A142       2.12456  -0.00023  -0.00388   0.00953   0.00572   2.13028
   A143       2.07993  -0.00068   0.00016  -0.00713  -0.00690   2.07303
   A144       2.07818   0.00092   0.00321  -0.00201   0.00127   2.07946
   A145       1.94312  -0.00074   0.00028  -0.01083  -0.01055   1.93257
   A146       1.92140  -0.00048   0.00398  -0.00861  -0.00465   1.91675
   A147       1.98978  -0.00050  -0.00355   0.00916   0.00560   1.99538
   A148       1.87559   0.00067  -0.00153   0.00941   0.00786   1.88345
   A149       1.88866  -0.00036  -0.00200  -0.00693  -0.00892   1.87974
   A150       1.83921   0.00160   0.00292   0.00907   0.01196   1.85117
   A151       2.89391   0.00078   0.00094   0.00461   0.00462   2.89853
   A152       3.21065   0.00075   0.00089  -0.00123  -0.00036   3.21029
   A153       3.39854   0.00056  -0.00310   0.01787   0.01466   3.41320
   A154       3.16207   0.00005  -0.00036   0.00098   0.00060   3.16267
   A155       3.21446  -0.00257  -0.01994  -0.06031  -0.08042   3.13403
   A156       3.31252  -0.00028  -0.00446   0.01634   0.01178   3.32430
   A157       3.22098  -0.00068   0.00097  -0.01099  -0.01026   3.21072
   A158       3.20280  -0.00026  -0.00692   0.02347   0.01656   3.21936
    D1        1.07758   0.00010   0.00181   0.00020   0.00196   1.07953
    D2       -3.08027   0.00000   0.00074  -0.00103  -0.00032  -3.08059
    D3       -1.02756  -0.00019  -0.00019   0.00027  -0.00001  -1.02758
    D4       -1.02797   0.00020   0.00262  -0.00039   0.00229  -1.02569
    D5        1.09736   0.00010   0.00155  -0.00162   0.00001   1.09738
    D6       -3.13312  -0.00009   0.00062  -0.00033   0.00032  -3.13280
    D7       -3.11990   0.00016   0.00244  -0.00048   0.00196  -3.11794
    D8       -0.99456   0.00005   0.00137  -0.00171  -0.00031  -0.99487
    D9        1.05815  -0.00014   0.00044  -0.00042  -0.00001   1.05814
   D10       -1.12737  -0.00012  -0.00180  -0.02560  -0.02743  -1.15480
   D11        1.01171  -0.00007  -0.00051  -0.02890  -0.02937   0.98234
   D12        3.07247  -0.00013   0.00027  -0.03301  -0.03273   3.03974
   D13        3.02256   0.00010  -0.00051  -0.02268  -0.02323   2.99933
   D14       -1.12155   0.00014   0.00079  -0.02597  -0.02517  -1.14671
   D15        0.93921   0.00009   0.00157  -0.03008  -0.02853   0.91068
   D16        0.98863  -0.00007  -0.00011  -0.02695  -0.02708   0.96155
   D17        3.12771  -0.00003   0.00118  -0.03024  -0.02902   3.09869
   D18       -1.09471  -0.00008   0.00196  -0.03435  -0.03239  -1.12710
   D19       -0.67026  -0.00010  -0.01868   0.03776   0.01914  -0.65111
   D20        2.46275   0.00021  -0.01662   0.06139   0.04500   2.50775
   D21       -2.83439  -0.00029  -0.01968   0.03970   0.01996  -2.81443
   D22        0.29861   0.00002  -0.01763   0.06332   0.04582   0.34443
   D23        1.43044  -0.00003  -0.02176   0.05033   0.02853   1.45898
   D24       -1.71974   0.00028  -0.01971   0.07395   0.05439  -1.66535
   D25        3.12737  -0.00004  -0.01559   0.05663   0.04126  -3.11456
   D26       -0.00513  -0.00037  -0.01777   0.03166   0.01381   0.00868
   D27       -3.08647  -0.00135   0.00152  -0.08003  -0.07840   3.11831
   D28        0.04637  -0.00103   0.00361  -0.05592  -0.05215  -0.00578
   D29       -0.01638   0.00072   0.02246  -0.02838  -0.00608  -0.02246
   D30       -0.02012   0.00031   0.00410   0.00365   0.00744  -0.01268
   D31        2.33193  -0.00021   0.01433  -0.05472  -0.03900   2.29294
   D32       -1.04643   0.00007   0.00022   0.00215   0.00230  -1.04413
   D33        1.07584   0.00004   0.00031   0.00327   0.00350   1.07935
   D34        3.10038   0.00004   0.00006   0.00293   0.00296   3.10334
   D35       -3.13490   0.00001   0.00015   0.00085   0.00100  -3.13390
   D36       -1.01263  -0.00002   0.00024   0.00197   0.00220  -1.01042
   D37        1.01191  -0.00002  -0.00002   0.00163   0.00166   1.01357
   D38        1.06311   0.00001   0.00013   0.00078   0.00095   1.06405
   D39       -3.09780  -0.00002   0.00022   0.00191   0.00215  -3.09566
   D40       -1.07327  -0.00002  -0.00004   0.00157   0.00160  -1.07167
   D41       -0.08698   0.00010   0.00124   0.00521   0.00647  -0.08050
   D42        3.03667  -0.00004   0.00009   0.00629   0.00642   3.04309
   D43       -2.20721   0.00011   0.00134   0.00356   0.00492  -2.20229
   D44        0.91644  -0.00004   0.00019   0.00464   0.00486   0.92130
   D45        2.04651   0.00006   0.00112   0.00446   0.00557   2.05208
   D46       -1.11303  -0.00009  -0.00003   0.00555   0.00551  -1.10751
   D47        3.11518   0.00017   0.00120   0.00545   0.00667   3.12185
   D48        0.01354  -0.00006  -0.00056  -0.00018  -0.00075   0.01279
   D49       -0.01077   0.00030   0.00219   0.00455   0.00675  -0.00402
   D50       -3.11240   0.00007   0.00043  -0.00109  -0.00068  -3.11308
   D51       -3.11507  -0.00019  -0.00119  -0.00632  -0.00753  -3.12260
   D52        0.00163  -0.00004  -0.00110   0.00105  -0.00006   0.00157
   D53        0.01289  -0.00031  -0.00208  -0.00547  -0.00755   0.00534
   D54        3.12960  -0.00015  -0.00198   0.00190  -0.00008   3.12952
   D55        0.00476  -0.00019  -0.00152  -0.00198  -0.00351   0.00125
   D56       -2.92732  -0.00016   0.00284  -0.02423  -0.02145  -2.94877
   D57        3.11035   0.00001   0.00005   0.00315   0.00320   3.11355
   D58        0.17827   0.00004   0.00442  -0.01911  -0.01473   0.16353
   D59       -0.01054   0.00020   0.00122   0.00450   0.00571  -0.00483
   D60        3.10513   0.00006  -0.00085   0.00816   0.00731   3.11244
   D61       -3.12720   0.00005   0.00113  -0.00288  -0.00175  -3.12896
   D62       -0.01153  -0.00008  -0.00094   0.00079  -0.00016  -0.01169
   D63        0.00359  -0.00001   0.00017  -0.00156  -0.00139   0.00221
   D64        2.92414   0.00005  -0.00376   0.02074   0.01695   2.94108
   D65       -3.11200   0.00013   0.00225  -0.00528  -0.00302  -3.11502
   D66       -0.19146   0.00018  -0.00168   0.01702   0.01531  -0.17615
   D67       -2.01775  -0.00039   0.00187  -0.01149  -0.00969  -2.02745
   D68        1.04445   0.00029   0.00089  -0.00050   0.00057   1.04502
   D69        2.71440  -0.00010   0.00126  -0.00703  -0.00574   2.70867
   D70       -0.48840   0.00016   0.00818  -0.03050  -0.02230  -0.51069
   D71        1.37917  -0.00040   0.00674  -0.03766  -0.03101   1.34816
   D72       -1.84181   0.00028   0.00577  -0.02667  -0.02075  -1.86256
   D73       -0.17186  -0.00011   0.00614  -0.03320  -0.02705  -0.19891
   D74        2.90853   0.00016   0.01305  -0.05667  -0.04361   2.86491
   D75       -1.05723  -0.00006  -0.00079   0.00147   0.00076  -1.05647
   D76        3.09277  -0.00001  -0.00068   0.00155   0.00090   3.09367
   D77        1.07170  -0.00004  -0.00094   0.00113   0.00027   1.07196
   D78        1.05147  -0.00003  -0.00088   0.00269   0.00181   1.05328
   D79       -1.08172   0.00002  -0.00077   0.00277   0.00195  -1.07977
   D80       -3.10279   0.00000  -0.00102   0.00235   0.00131  -3.10147
   D81       -3.14019  -0.00001  -0.00052   0.00169   0.00115  -3.13904
   D82        1.00981   0.00004  -0.00041   0.00177   0.00129   1.01110
   D83       -1.01127   0.00002  -0.00067   0.00135   0.00066  -1.01061
   D84        0.24729  -0.00010   0.00826  -0.04004  -0.03184   0.21545
   D85       -2.91949   0.00002   0.00855  -0.03578  -0.02732  -2.94680
   D86        2.37686  -0.00009   0.00857  -0.04069  -0.03211   2.34475
   D87       -0.78992   0.00002   0.00885  -0.03642  -0.02758  -0.81751
   D88       -1.87695  -0.00015   0.00834  -0.04033  -0.03200  -1.90895
   D89        1.23945  -0.00003   0.00863  -0.03606  -0.02747   1.21198
   D90        3.12270   0.00004  -0.00055   0.00510   0.00447   3.12717
   D91       -0.01544  -0.00004  -0.00092   0.00206   0.00112  -0.01432
   D92        0.00293  -0.00006  -0.00079   0.00143   0.00057   0.00350
   D93       -3.13521  -0.00014  -0.00115  -0.00162  -0.00278  -3.13799
   D94       -3.12811   0.00005   0.00089  -0.00016   0.00080  -3.12732
   D95        0.02914  -0.00021  -0.00446   0.00518   0.00073   0.02987
   D96       -0.00578   0.00015   0.00112   0.00307   0.00425  -0.00153
   D97       -3.13171  -0.00012  -0.00423   0.00841   0.00418  -3.12752
   D98        0.00103  -0.00005   0.00016  -0.00548  -0.00528  -0.00424
   D99        3.04417   0.00007  -0.00431   0.01722   0.01295   3.05712
   D100       3.13949   0.00002   0.00049  -0.00271  -0.00223   3.13726
   D101      -0.10057   0.00015  -0.00398   0.01999   0.01600  -0.08457
   D102       0.00675  -0.00019  -0.00109  -0.00671  -0.00782  -0.00108
   D103      -3.08577  -0.00033  -0.00737   0.01062   0.00319  -3.08259
   D104       3.13264   0.00008   0.00428  -0.01206  -0.00775   3.12489
   D105       0.04012  -0.00006  -0.00201   0.00527   0.00326   0.04338
   D106      -0.00475   0.00015   0.00057   0.00740   0.00797   0.00322
   D107      -3.04677   0.00011   0.00467  -0.01427  -0.00971  -3.05647
   D108       3.08803   0.00028   0.00684  -0.00998  -0.00312   3.08490
   D109       0.04602   0.00025   0.01094  -0.03165  -0.02080   0.02521
   D110       0.45865  -0.00018  -0.01188   0.02445   0.01241   0.47106
   D111       1.98613  -0.00004  -0.00981   0.01765   0.00777   1.99390
   D112      -2.85387   0.00010  -0.00742   0.00811   0.00063  -2.85324
   D113      -1.16541  -0.00012  -0.01065   0.02104   0.01041  -1.15501
   D114      -2.80082  -0.00006  -0.01697   0.05090   0.03382  -2.76701
   D115      -1.27334   0.00007  -0.01490   0.04410   0.02918  -1.24416
   D116       0.16985   0.00021  -0.01251   0.03456   0.02204   0.19188
   D117       1.85830  -0.00001  -0.01574   0.04749   0.03182   1.89012
   D118      -0.02369   0.00098  -0.00181   0.04780   0.04617   0.02248
   D119      -2.35398   0.00054  -0.01677   0.07631   0.05946  -2.29452
   D120      -0.00688   0.00029   0.00467  -0.01927  -0.01470  -0.02158
   D121      -1.54578   0.00010   0.00286  -0.01376  -0.01106  -1.55684
   D122      -2.97187   0.00007   0.00035  -0.00355  -0.00340  -2.97527
   D123       1.62145   0.00015   0.00185  -0.01017  -0.00840   1.61305
   D124      -2.21305  -0.00011  -0.01152   0.01517   0.00396  -2.20909
   D125       2.53124  -0.00030  -0.01334   0.02068   0.00760   2.53884
   D126       1.10516  -0.00033  -0.01584   0.03089   0.01526   1.12041
   D127      -0.58471  -0.00026  -0.01434   0.02426   0.01025  -0.57446
   D128       0.76550   0.00045   0.00338  -0.00634  -0.00296   0.76254
   D129      -2.39085   0.00013   0.00131  -0.00549  -0.00418  -2.39503
   D130       0.10203  -0.00024  -0.00358   0.01022   0.00664   0.10867
   D131      -3.08979  -0.00032  -0.00422   0.01243   0.00822  -3.08157
   D132      -3.02534   0.00006  -0.00159   0.00941   0.00782  -3.01751
   D133       0.06603  -0.00002  -0.00222   0.01161   0.00940   0.07543
   D134      -1.15447   0.00013   0.00042   0.00036   0.00078  -1.15369
   D135       0.88996   0.00018   0.00049   0.00078   0.00126   0.89122
   D136       3.01915   0.00015   0.00017   0.00145   0.00161   3.02076
   D137       1.97319  -0.00018  -0.00156   0.00118  -0.00038   1.97282
   D138      -2.26557  -0.00014  -0.00149   0.00159   0.00011  -2.26546
   D139      -0.13638  -0.00017  -0.00181   0.00226   0.00046  -0.13592
   D140      -3.13600   0.00042  -0.00064  -0.00072  -0.00131  -3.13731
   D141       1.40656   0.00014   0.00053  -0.00825  -0.00765   1.39890
   D142      -1.48106   0.00075  -0.00244   0.00952   0.00710  -1.47396
   D143      -0.06494  -0.00039  -0.00148  -0.00006  -0.00151  -0.06644
   D144       0.31998  -0.00006   0.04900  -0.14874  -0.09990   0.22008
   D145      -1.41999  -0.00009   0.00168   0.00369   0.00539  -1.41460
   D146       0.60274  -0.00008   0.00180   0.00157   0.00337   0.60611
   D147       2.68078  -0.00014   0.00170   0.00189   0.00361   2.68439
   D148       1.77180  -0.00001   0.00230   0.00151   0.00382   1.77563
   D149      -2.48865   0.00000   0.00242  -0.00061   0.00180  -2.48685
   D150      -0.41061  -0.00007   0.00232  -0.00029   0.00204  -0.40857
   D151       0.74551  -0.00038   0.00180  -0.02598  -0.02419   0.72132
   D152      -2.47098  -0.00020   0.00592  -0.02446  -0.01856  -2.48954
   D153      -1.33148  -0.00022   0.00241  -0.02757  -0.02516  -1.35664
   D154       1.73521  -0.00003   0.00653  -0.02606  -0.01952   1.71569
   D155       2.89790  -0.00014   0.00183  -0.02363  -0.02181   2.87609
   D156      -0.31859   0.00005   0.00595  -0.02212  -0.01618  -0.33477
   D157       0.93501   0.00055  -0.00088   0.02117   0.02027   0.95528
   D158      -2.12698   0.00042  -0.00523   0.01962   0.01438  -2.11260
   D159      -0.01099   0.00019  -0.00300   0.01193   0.00894  -0.00205
   D160      -2.92010   0.00032  -0.00302   0.01493   0.01192  -2.90818
   D161       3.05335   0.00033   0.00119   0.01357   0.01476   3.06810
   D162       0.14424   0.00046   0.00116   0.01658   0.01773   0.16197
   D163      -2.78547   0.00024   0.00002  -0.00453  -0.00442  -2.78990
   D164       0.47860  -0.00038  -0.00055  -0.00845  -0.00907   0.46953
   D165      -1.21453  -0.00014  -0.00024  -0.00554  -0.00578  -1.22031
   D166       1.98984  -0.00039  -0.00719   0.01808   0.01091   2.00076
   D167      -2.56820  -0.00020   0.00959  -0.03819  -0.02860  -2.59679
   D168      -0.48333  -0.00013   0.00975  -0.03773  -0.02798  -0.51131
   D169       1.59485   0.00012   0.00931  -0.03320  -0.02389   1.57096
   D170       0.80300  -0.00009   0.00948  -0.03496  -0.02548   0.77752
   D171       2.88787  -0.00003   0.00964  -0.03451  -0.02487   2.86300
   D172      -1.31714   0.00022   0.00920  -0.02998  -0.02078  -1.33792
   D173      -2.84812  -0.00012   0.05422  -0.16413  -0.10987  -2.95799
   D174      -1.11079   0.00018   0.05350  -0.15821  -0.10468  -1.21547
   D175       1.77888  -0.00043   0.05643  -0.17614  -0.11963   1.65924
   D176       0.35337   0.00075   0.05639  -0.16983  -0.11344   0.23994
   D177       1.18224   0.00059   0.00138   0.02360   0.02501   1.20725
   D178      -3.08362   0.00149   0.00221   0.02880   0.03101  -3.05262
   D179      -0.91126  -0.00023  -0.00572   0.01944   0.01375  -0.89751
   D180      -0.80694   0.00015   0.00450   0.01080   0.01531  -0.79163
   D181       1.21038   0.00104   0.00533   0.01600   0.02130   1.23169
   D182      -2.90044  -0.00068  -0.00259   0.00665   0.00405  -2.89639
   D183      -2.87589  -0.00079  -0.00536   0.01032   0.00496  -2.87093
   D184      -0.85857   0.00010  -0.00453   0.01552   0.01096  -0.84761
   D185       1.31380  -0.00161  -0.01246   0.00617  -0.00630   1.30750
   D186       2.97188  -0.00035  -0.08535   0.42626   0.34092  -2.97038
   D187      -1.23315  -0.00030  -0.08447   0.42552   0.34106  -0.89209
   D188       0.82919   0.00108  -0.08031   0.43703   0.35674   1.18593
   D189      -1.30146  -0.00048  -0.08758   0.43063   0.34303  -0.95843
   D190       0.77669  -0.00043  -0.08671   0.42989   0.34317   1.11987
   D191       2.83903   0.00095  -0.08255   0.44140   0.35885  -3.08530
   D192       0.75472   0.00023  -0.07918   0.43391   0.35471   1.10943
   D193       2.83287   0.00028  -0.07831   0.43317   0.35485  -3.09547
   D194      -1.38798   0.00166  -0.07415   0.44468   0.37053  -1.01745
   D195       2.94692  -0.00049  -0.02251   0.18640   0.16389   3.11081
   D196      -0.23559   0.00140  -0.01069   0.22746   0.21681  -0.01877
   D197       0.80059  -0.00069  -0.03091   0.19040   0.15946   0.96005
   D198      -2.38192   0.00120  -0.01910   0.23146   0.21238  -2.16954
   D199      -1.14856  -0.00079  -0.02718   0.17745   0.15023  -0.99834
   D200       1.95212   0.00109  -0.01536   0.21851   0.20315   2.15526
   D201      -2.13787   0.00137  -0.00596   0.07815   0.07235  -2.06552
   D202       1.04416  -0.00024  -0.01760   0.03769   0.01993   1.06409
   D203      -0.03266  -0.00041  -0.00505   0.00473  -0.00020  -0.03286
   D204      -3.13969  -0.00047   0.00500  -0.00838  -0.00326   3.14024
   D205       3.06807   0.00140   0.00675   0.04598   0.05262   3.12068
   D206      -0.03896   0.00134   0.01680   0.03287   0.04956   0.01060
         Item               Value     Threshold  Converged?
 Maximum Force            0.005950     0.000450     NO 
 RMS     Force            0.000708     0.000300     NO 
 Maximum Displacement     1.079799     0.001800     NO 
 RMS     Displacement     0.119038     0.001200     NO 
 Predicted change in Energy=-1.324222D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.689219   -1.038945   -0.051481
      2          6           0        6.087686    0.335446   -0.629470
      3          6           0        5.198720    1.486034   -0.109868
      4          6           0        3.746613    1.381499   -0.581950
      5          8           0        3.460581    0.965549   -1.753064
      6          8           0        2.811841    1.767597    0.290417
      7          6           0        2.361968   -3.972305   -3.221325
      8          6           0        1.009303   -3.729935   -3.921757
      9          6           0        0.157977   -2.702810   -3.223185
     10          6           0        0.312623   -1.997270   -2.040248
     11          7           0       -1.060765   -2.246729   -3.755448
     12          6           0       -1.589889   -1.302737   -2.910653
     13          7           0       -0.779416   -1.131167   -1.859615
     14          6           0       -4.062763   -4.287894    1.976666
     15          6           0       -4.668350   -2.929627    2.389477
     16          6           0       -3.876307   -1.757174    1.873953
     17          6           0       -2.857550   -1.657707    0.935752
     18          7           0       -4.095779   -0.436441    2.304419
     19          6           0       -3.228198    0.396222    1.635442
     20          7           0       -2.464887   -0.318389    0.801861
     21          1           0        4.663848   -1.296135   -0.348801
     22          1           0        5.747038   -1.040821    1.047194
     23          1           0        6.354864   -1.829340   -0.421873
     24          1           0        7.135741    0.551517   -0.376886
     25          1           0        6.010615    0.305389   -1.723084
     26          1           0        5.206972    1.531252    0.986347
     27          1           0        5.593470    2.448049   -0.471657
     28          1           0        2.953240   -3.050426   -3.172177
     29          1           0        2.942914   -4.719666   -3.772838
     30          1           0        2.219410   -4.344957   -2.199410
     31          1           0        1.194569   -3.403190   -4.956173
     32          1           0        0.459400   -4.681189   -3.989065
     33          1           0        1.121428   -2.022622   -1.329863
     34          1           0       -1.471445   -2.553692   -4.628014
     35          1           0       -2.506992   -0.764280   -3.081194
     36          1           0       -4.028910   -4.392710    0.885382
     37          1           0       -3.043958   -4.404809    2.365588
     38          1           0       -4.671319   -5.109193    2.370269
     39          1           0       -4.732281   -2.879116    3.486878
     40          1           0       -5.701570   -2.867694    2.016823
     41          1           0       -2.388921   -2.437880    0.359492
     42          1           0       -4.770734   -0.149258    3.002079
     43          1           0       -3.134800    1.456718    1.800703
     44          8           0        0.792608    1.398614   -1.079070
     45          1           0        1.317926    1.089899   -1.853515
     46          1           0        1.594850    1.612542   -0.367045
     47          6           0       -2.989179    2.551819   -1.659601
     48          8           0       -2.337403    1.462878   -1.715510
     49          7           0       -2.424030    3.726801   -1.257152
     50          6           0       -0.991159    3.885166   -0.977273
     51          6           0       -0.580720    3.392400    0.416741
     52          8           0       -1.069427    2.307419    0.882424
     53          7           0        0.362087    4.109409    1.062018
     54          1           0       -0.410128    3.255096   -1.662797
     55          1           0       -0.716139    4.932920   -1.135829
     56          1           0       -3.018161    4.544274   -1.186824
     57          1           0        0.747399    4.925324    0.598185
     58          6           0        1.068489    3.624317    2.264502
     59          1           0        1.325202    4.475312    2.902740
     60          1           0        0.406253    2.946765    2.808256
     61          1           0        1.972588    3.084105    1.957003
     62          6           0       -4.450932    2.600182   -2.065653
     63          1           0       -4.529605    2.398952   -3.140506
     64          1           0       -4.998614    1.809521   -1.543103
     65          1           0       -4.924269    3.564969   -1.857457
     66         30           0       -0.845949    0.388276   -0.391038
     67          6           0        3.193227   -1.084613    3.586896
     68          1           0        2.751241   -0.404216    4.325242
     69          1           0        4.240773   -0.776074    3.470638
     70          6           0        2.530437   -0.868176    2.205696
     71          1           0        2.821293    0.111919    1.800085
     72          1           0        2.914386   -1.614429    1.497342
     73          8           0        0.447678   -0.682626    0.980088
     74          6           0        1.018577   -0.892052    2.102412
     75          7           0        0.264285   -1.123700    3.212307
     76          1           0        0.679958   -1.310853    4.113282
     77          1           0       -0.743390   -1.134481    3.122786
     78          6           0        3.201543   -2.532007    4.133589
     79          1           0        3.793005   -3.188224    3.485024
     80          1           0        3.652648   -2.549470    5.132311
     81          1           0        2.203171   -2.980991    4.242620
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958376      0.0731376      0.0685424
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4773.5209862577 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32855 LenP2D=  118263.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999845   -0.008181   -0.003924   -0.015091 Ang=  -2.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97638474     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32855 LenP2D=  118263.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000031704    0.000386147    0.000062819
      3        6           0.000114637   -0.000689037   -0.000324145
      4        6           0.000786009    0.002740507   -0.000783056
      5        8          -0.000297469   -0.001040797    0.000486783
      6        8          -0.000255035    0.000500006    0.001032067
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000111200    0.000096676    0.000054554
      9        6          -0.000362350   -0.000370176   -0.000050830
     10        6           0.000161977    0.000260961    0.000222336
     11        7           0.000541981    0.000005262   -0.000041689
     12        6           0.000542321    0.000038082    0.000010020
     13        7          -0.001492207   -0.000611100   -0.000295403
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000126379   -0.000021761   -0.000064995
     16        6          -0.000024229   -0.000700612    0.000580721
     17        6           0.000979182    0.000233174   -0.000532957
     18        7          -0.000282205   -0.000919609   -0.000094734
     19        6          -0.001308056    0.000681490   -0.001377305
     20        7           0.001158942    0.001051005    0.001179965
     21        1          -0.000151913   -0.000005932   -0.000088688
     22        1           0.000057592    0.000168761    0.000054474
     23        1          -0.000015058   -0.000088650    0.000011198
     24        1          -0.000019246   -0.000041948    0.000057847
     25        1          -0.000195471   -0.000088274    0.000010233
     26        1          -0.000013178    0.000037798   -0.000032115
     27        1           0.000281460   -0.000220828    0.000350252
     28        1          -0.000006013    0.000038603    0.000038792
     29        1          -0.000101877   -0.000037660   -0.000050057
     30        1           0.000054675   -0.000058588   -0.000070568
     31        1          -0.000029057   -0.000013284   -0.000013107
     32        1           0.000018540   -0.000024446    0.000046498
     33        1           0.000033072   -0.000152908    0.000077614
     34        1          -0.000084582   -0.000036108    0.000075052
     35        1          -0.000137513    0.000247419    0.000263895
     36        1          -0.000036120    0.000018880   -0.000019767
     37        1          -0.000029329    0.000017952    0.000104362
     38        1           0.000136974   -0.000026194   -0.000064000
     39        1          -0.000052154    0.000032685   -0.000031630
     40        1           0.000242134    0.000006599    0.000031101
     41        1          -0.000050198    0.000056068   -0.000305109
     42        1           0.000201662   -0.000024622    0.000344659
     43        1           0.000286531    0.000077034    0.000672174
     44        8           0.001171737   -0.000128614   -0.001145869
     45        1           0.000582517   -0.000500694    0.000249421
     46        1          -0.000477104   -0.000590579   -0.000616600
     47        6           0.000552563   -0.001691405   -0.000448804
     48        8          -0.000366144    0.001467013   -0.000265373
     49        7          -0.001229303   -0.000023189    0.000104719
     50        6           0.000527489    0.000205774   -0.000400960
     51        6           0.000660605   -0.001100170   -0.000878707
     52        8          -0.000087836    0.000307201    0.000800617
     53        7          -0.000403570    0.000000029    0.000718081
     54        1           0.000257720   -0.000319807    0.000486736
     55        1           0.000051224    0.000186055   -0.000021381
     56        1          -0.000220166    0.000173365    0.000219935
     57        1          -0.000025265    0.000372916   -0.000022208
     58        6          -0.000107316   -0.000057725   -0.000224948
     59        1           0.000028645    0.000074149   -0.000094776
     60        1          -0.000124006    0.000076470    0.000021331
     61        1           0.000048012   -0.000054825   -0.000280616
     62        6          -0.000022493    0.000106439   -0.000047971
     63        1          -0.000021673    0.000072403    0.000083750
     64        1          -0.000063500    0.000028502   -0.000072920
     65        1           0.000136821    0.000011402    0.000052713
     66       30          -0.001052710    0.000733469   -0.000683017
     67        6           0.000365184   -0.001938796    0.002160098
     68        1           0.000106722    0.002500514   -0.001629075
     69        1           0.000703800    0.001784309   -0.001607440
     70        6          -0.001979735   -0.000774364   -0.003665448
     71        1          -0.000196731   -0.000821018    0.001738769
     72        1           0.000512862    0.000679492    0.001730481
     73        8          -0.003356463   -0.001432762   -0.004561931
     74        6           0.003656804   -0.000827234    0.007267716
     75        7          -0.000584712    0.000366475   -0.001913250
     76        1          -0.000758048   -0.000054850   -0.000272756
     77        1           0.001111744    0.000464761    0.000303435
     78        6           0.002236421    0.000009835   -0.001572046
     79        1           0.000315999   -0.000886186    0.000438856
     80        1          -0.002289367   -0.000497163   -0.000556143
     81        1          -0.000013397    0.000906915    0.002965785
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007267716 RMS     0.000968429

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006200558 RMS     0.000704622
 Search for a local minimum.
 Step number  13 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -1.24D-03 DEPred=-1.32D-03 R= 9.36D-01
 TightC=F SS=  1.41D+00  RLast= 1.21D+00 DXNew= 3.3941D+00 3.6350D+00
 Trust test= 9.36D-01 RLast= 1.21D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00079   0.00230   0.00230   0.00230   0.00239
     Eigenvalues ---    0.00247   0.00265   0.00272   0.00367   0.00431
     Eigenvalues ---    0.00545   0.00547   0.00670   0.00696   0.00723
     Eigenvalues ---    0.00762   0.00776   0.00786   0.01002   0.01079
     Eigenvalues ---    0.01202   0.01243   0.01317   0.01336   0.01363
     Eigenvalues ---    0.01372   0.01486   0.01511   0.01575   0.01772
     Eigenvalues ---    0.01826   0.01832   0.01895   0.01920   0.01955
     Eigenvalues ---    0.02001   0.02109   0.02120   0.02255   0.02266
     Eigenvalues ---    0.02280   0.02341   0.02659   0.02805   0.02899
     Eigenvalues ---    0.03137   0.03209   0.03396   0.03491   0.03645
     Eigenvalues ---    0.03841   0.04020   0.04097   0.04544   0.04654
     Eigenvalues ---    0.04794   0.05044   0.05111   0.05170   0.05340
     Eigenvalues ---    0.05372   0.05388   0.05407   0.05414   0.05419
     Eigenvalues ---    0.05499   0.05518   0.05534   0.05540   0.05747
     Eigenvalues ---    0.06350   0.06911   0.07003   0.07192   0.07478
     Eigenvalues ---    0.07489   0.07514   0.07600   0.07657   0.08059
     Eigenvalues ---    0.08278   0.08516   0.08939   0.09028   0.09402
     Eigenvalues ---    0.09438   0.09448   0.09673   0.09712   0.10020
     Eigenvalues ---    0.10308   0.10679   0.10745   0.12117   0.12364
     Eigenvalues ---    0.12617   0.12843   0.12863   0.13010   0.13126
     Eigenvalues ---    0.13354   0.13656   0.14134   0.14412   0.14747
     Eigenvalues ---    0.15074   0.15734   0.15785   0.15916   0.15964
     Eigenvalues ---    0.15971   0.15989   0.15991   0.15993   0.15997
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16008   0.16048
     Eigenvalues ---    0.16056   0.16104   0.16408   0.16686   0.19371
     Eigenvalues ---    0.20094   0.20976   0.21395   0.21614   0.21791
     Eigenvalues ---    0.21950   0.22236   0.22258   0.22427   0.22751
     Eigenvalues ---    0.22842   0.23420   0.23489   0.23603   0.23698
     Eigenvalues ---    0.24509   0.24753   0.24953   0.24990   0.25004
     Eigenvalues ---    0.25940   0.27007   0.27702   0.28029   0.28100
     Eigenvalues ---    0.28161   0.28203   0.28292   0.28527   0.29564
     Eigenvalues ---    0.30695   0.30828   0.31337   0.31626   0.32726
     Eigenvalues ---    0.33581   0.33630   0.33667   0.33673   0.33752
     Eigenvalues ---    0.33757   0.33762   0.33854   0.33906   0.33988
     Eigenvalues ---    0.34000   0.34029   0.34043   0.34056   0.34069
     Eigenvalues ---    0.34093   0.34110   0.34145   0.34167   0.34169
     Eigenvalues ---    0.34284   0.34286   0.34288   0.34301   0.34384
     Eigenvalues ---    0.34627   0.34742   0.35158   0.36238   0.36304
     Eigenvalues ---    0.36318   0.36350   0.36669   0.37175   0.37214
     Eigenvalues ---    0.37231   0.37246   0.37283   0.37522   0.38214
     Eigenvalues ---    0.39198   0.39743   0.42381   0.42661   0.45159
     Eigenvalues ---    0.45236   0.45471   0.45570   0.45603   0.45622
     Eigenvalues ---    0.47664   0.48658   0.48758   0.49031   0.49266
     Eigenvalues ---    0.49404   0.54890   0.55352   0.55718   0.56628
     Eigenvalues ---    0.70848   0.71380   0.74077   0.759751000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10
 RFO step:  Lambda=-5.68326381D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.73371   -0.14958    0.05006    0.36581
 Iteration  1 RMS(Cart)=  0.12791105 RMS(Int)=  0.00209631
 Iteration  2 RMS(Cart)=  0.00481377 RMS(Int)=  0.00014975
 Iteration  3 RMS(Cart)=  0.00001229 RMS(Int)=  0.00014957
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014957
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00029   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00058   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00006   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00025   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00010   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00012   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00030   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00013   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00007   0.00000   0.00000   0.00000  -2.60749
    R1        2.91643   0.00047  -0.00028   0.00167   0.00144   2.91787
    R2        2.07520  -0.00017  -0.00017   0.00004  -0.00017   2.07503
    R3        2.07907  -0.00003   0.00003   0.00003   0.00007   2.07914
    R4        2.07440   0.00008   0.00028   0.00010   0.00038   2.07478
    R5        2.91784   0.00027   0.00216  -0.00021   0.00195   2.91979
    R6        2.07776  -0.00001   0.00007  -0.00013  -0.00007   2.07769
    R7        2.07254   0.00003   0.00016   0.00012   0.00028   2.07282
    R8        2.89221  -0.00044  -0.00094  -0.00016  -0.00114   2.89107
    R9        2.07337   0.00004  -0.00050   0.00032  -0.00018   2.07319
   R10        2.08058  -0.00017  -0.00045  -0.00018  -0.00063   2.07995
   R11        2.40993   0.00070   0.00213   0.00016   0.00238   2.41231
   R12        2.52397  -0.00076  -0.00214  -0.00031  -0.00233   2.52164
   R13        4.06029  -0.00028  -0.01570  -0.00228  -0.01805   4.04223
   R14        2.63030  -0.00055   0.00040  -0.00358  -0.00319   2.62711
   R15        2.91475   0.00021   0.00086  -0.00028   0.00060   2.91535
   R16        2.07171   0.00003   0.00004  -0.00002   0.00000   2.07171
   R17        2.07028   0.00007   0.00019  -0.00010   0.00010   2.07038
   R18        2.07311   0.00009   0.00013   0.00019   0.00030   2.07341
   R19        2.84574   0.00008   0.00039  -0.00084  -0.00047   2.84528
   R20        2.07965  -0.00001  -0.00009   0.00003  -0.00005   2.07959
   R21        2.08025   0.00003   0.00000   0.00008   0.00009   2.08034
   R22        2.61919   0.00018   0.00078  -0.00164  -0.00090   2.61829
   R23        2.65683   0.00038   0.00025   0.00100   0.00127   2.65810
   R24        2.65593  -0.00001  -0.00114  -0.00005  -0.00123   2.65470
   R25        2.03482  -0.00008  -0.00016  -0.00001  -0.00017   2.03465
   R26        2.59435   0.00008   0.00081   0.00007   0.00090   2.59525
   R27        1.91251   0.00005   0.00014  -0.00006   0.00007   1.91258
   R28        2.52898   0.00043   0.00082   0.00010   0.00091   2.52989
   R29        2.03538   0.00010   0.00033  -0.00018   0.00015   2.03553
   R30        3.99526   0.00072   0.01075  -0.00002   0.01070   4.00596
   R31        2.91657  -0.00005  -0.00042   0.00048   0.00008   2.91665
   R32        2.07271  -0.00002   0.00005   0.00004   0.00007   2.07278
   R33        2.07258  -0.00003   0.00013  -0.00013  -0.00003   2.07255
   R34        2.06992   0.00013   0.00018   0.00002   0.00023   2.07015
   R35        2.84574  -0.00017  -0.00069   0.00030  -0.00042   2.84533
   R36        2.07950   0.00003  -0.00008   0.00022   0.00015   2.07964
   R37        2.07891   0.00023   0.00052  -0.00003   0.00049   2.07940
   R38        2.62392  -0.00097  -0.00082  -0.00042  -0.00127   2.62264
   R39        2.65761  -0.00012  -0.00035   0.00018  -0.00014   2.65746
   R40        2.64958   0.00036   0.00111  -0.00054   0.00053   2.65012
   R41        2.03561  -0.00014   0.00016  -0.00050  -0.00034   2.03528
   R42        2.60038   0.00076  -0.00004   0.00175   0.00171   2.60210
   R43        1.91298  -0.00006   0.00004  -0.00001   0.00002   1.91301
   R44        2.52699  -0.00015   0.00062  -0.00031   0.00030   2.52729
   R45        2.03590   0.00001  -0.00003   0.00019   0.00016   2.03606
   R46        4.02797   0.00034   0.00497  -0.00241   0.00252   4.03049
   R47        1.86215  -0.00006  -0.00012  -0.00014  -0.00041   1.86174
   R48        2.06693   0.00013  -0.00125  -0.00079  -0.00212   2.06481
   R49        3.86311  -0.00181  -0.01462  -0.00183  -0.01648   3.84663
   R50        2.40057  -0.00117  -0.00068  -0.00100  -0.00168   2.39889
   R51        2.57859   0.00026   0.00074   0.00038   0.00112   2.57970
   R52        2.86837   0.00004  -0.00018   0.00016  -0.00002   2.86834
   R53        4.28157  -0.00042  -0.00460  -0.00417  -0.00876   4.27280
   R54        2.77509  -0.00087  -0.00027  -0.00108  -0.00135   2.77373
   R55        1.91432   0.00004   0.00009  -0.00006   0.00003   1.91435
   R56        2.89970   0.00012   0.00033   0.00053   0.00090   2.90060
   R57        2.07399   0.00030   0.00040   0.00068   0.00108   2.07508
   R58        2.06885   0.00015   0.00022   0.00011   0.00032   2.06918
   R59        2.41477  -0.00072   0.00056  -0.00141  -0.00082   2.41395
   R60        2.54894   0.00056  -0.00098   0.00165   0.00068   2.54961
   R61        4.37289  -0.00033  -0.04135   0.01908  -0.02229   4.35061
   R62        1.91723   0.00027   0.00042   0.00012   0.00054   1.91777
   R63        2.79033   0.00057  -0.00006   0.00132   0.00125   2.79158
   R64        2.06788   0.00010   0.00028  -0.00007   0.00021   2.06809
   R65        2.06431  -0.00014  -0.00022  -0.00011  -0.00033   2.06398
   R66        2.07335  -0.00004  -0.00027   0.00017  -0.00010   2.07325
   R67        2.07181   0.00006   0.00015   0.00005   0.00020   2.07201
   R68        2.06850  -0.00002  -0.00003  -0.00007  -0.00010   2.06840
   R69        2.06855   0.00006   0.00009   0.00005   0.00014   2.06868
   R70        4.09695  -0.00031  -0.00424   0.00577   0.00151   4.09847
   R71        2.07306   0.00271   0.00477   0.00105   0.00582   2.07888
   R72        2.07532  -0.00031  -0.00062  -0.00012  -0.00074   2.07457
   R73        2.92380  -0.00074  -0.00222   0.00178  -0.00044   2.92336
   R74        2.92382  -0.00014   0.00540  -0.00593  -0.00053   2.92329
   R75        2.07844   0.00014  -0.00017   0.00030   0.00013   2.07857
   R76        2.07532   0.00018   0.00270  -0.00216   0.00054   2.07587
   R77        2.86402   0.00022   0.00677  -0.00385   0.00292   2.86694
   R78        2.41219  -0.00620  -0.00639  -0.00376  -0.01014   2.40205
   R79        2.57342   0.00123   0.00470   0.00220   0.00690   2.58032
   R80        1.90812   0.00049   0.00080  -0.00008   0.00071   1.90884
   R81        1.91184   0.00116   0.00281  -0.00087   0.00194   1.91378
   R82        2.07103   0.00062   0.00243  -0.00119   0.00124   2.07226
   R83        2.07117   0.00119   0.00124   0.00176   0.00301   2.07417
   R84        2.07889  -0.00044   0.00058  -0.00193  -0.00135   2.07753
    A1        1.92650   0.00009   0.00076  -0.00044   0.00033   1.92683
    A2        1.94115  -0.00024  -0.00164   0.00017  -0.00150   1.93965
    A3        1.93723   0.00010  -0.00018   0.00059   0.00040   1.93763
    A4        1.89552   0.00002  -0.00091  -0.00013  -0.00102   1.89450
    A5        1.88201  -0.00006   0.00083  -0.00018   0.00068   1.88269
    A6        1.87953   0.00009   0.00119  -0.00002   0.00116   1.88069
    A7        1.97027   0.00001   0.00263  -0.00200   0.00061   1.97088
    A8        1.91249   0.00006  -0.00161   0.00132  -0.00026   1.91223
    A9        1.90805  -0.00012   0.00031  -0.00119  -0.00089   1.90716
   A10        1.90186  -0.00003  -0.00150   0.00166   0.00016   1.90202
   A11        1.89180   0.00014   0.00099   0.00055   0.00156   1.89336
   A12        1.87700  -0.00006  -0.00099  -0.00027  -0.00126   1.87574
   A13        1.97311  -0.00001  -0.00182   0.00002  -0.00190   1.97121
   A14        1.94186   0.00001   0.00103  -0.00006   0.00099   1.94285
   A15        1.91145   0.00006  -0.00573   0.00443  -0.00125   1.91021
   A16        1.89455   0.00003   0.00226  -0.00139   0.00090   1.89546
   A17        1.87392  -0.00020  -0.00017  -0.00153  -0.00159   1.87232
   A18        1.86461   0.00011   0.00471  -0.00165   0.00304   1.86765
   A19        2.11570  -0.00104  -0.00596   0.00156  -0.00476   2.11095
   A20        2.02954   0.00062   0.00542  -0.00329   0.00186   2.03140
   A21        2.13781   0.00042   0.00059   0.00218   0.00293   2.14074
   A22        1.82113  -0.00040   0.00257  -0.00456  -0.00171   1.81941
   A23        1.84545  -0.00024  -0.00549   0.00333  -0.00189   1.84356
   A24        1.94036  -0.00007  -0.00069   0.00028  -0.00040   1.93995
   A25        1.92158   0.00016   0.00123   0.00005   0.00126   1.92284
   A26        1.94167  -0.00006  -0.00060   0.00016  -0.00044   1.94123
   A27        1.88622  -0.00004  -0.00033   0.00030  -0.00004   1.88618
   A28        1.89017   0.00006   0.00069  -0.00082  -0.00011   1.89005
   A29        1.88191  -0.00005  -0.00029   0.00002  -0.00027   1.88164
   A30        1.97392  -0.00003  -0.00119  -0.00145  -0.00270   1.97123
   A31        1.90272  -0.00010  -0.00025   0.00057   0.00033   1.90305
   A32        1.90717   0.00011   0.00003   0.00087   0.00091   1.90808
   A33        1.90572   0.00002   0.00074  -0.00035   0.00040   1.90612
   A34        1.91278   0.00001   0.00096   0.00020   0.00118   1.91396
   A35        1.85791  -0.00001  -0.00024   0.00027   0.00002   1.85794
   A36        2.31862   0.00000  -0.00226   0.00079  -0.00153   2.31708
   A37        2.13613   0.00009   0.00269  -0.00099   0.00176   2.13789
   A38        1.82834  -0.00009  -0.00046   0.00016  -0.00029   1.82804
   A39        1.91420   0.00013   0.00085   0.00033   0.00117   1.91537
   A40        2.25866  -0.00020  -0.00104  -0.00037  -0.00141   2.25726
   A41        2.10988   0.00007   0.00021   0.00005   0.00025   2.11013
   A42        1.90096   0.00002  -0.00013  -0.00036  -0.00050   1.90046
   A43        2.18925  -0.00010  -0.00028  -0.00043  -0.00071   2.18853
   A44        2.19284   0.00007   0.00036   0.00073   0.00109   2.19393
   A45        1.91561  -0.00003   0.00007  -0.00018  -0.00016   1.91545
   A46        2.18277  -0.00005  -0.00063   0.00061   0.00000   2.18278
   A47        2.18453   0.00007   0.00043  -0.00046   0.00000   2.18452
   A48        1.86567  -0.00004  -0.00033   0.00004  -0.00024   1.86543
   A49        2.16110   0.00074   0.00284   0.00050   0.00336   2.16445
   A50        2.23777  -0.00073  -0.00513   0.00088  -0.00408   2.23369
   A51        1.94156   0.00000  -0.00021   0.00022   0.00000   1.94157
   A52        1.94277   0.00004   0.00082  -0.00033   0.00050   1.94327
   A53        1.92385  -0.00011  -0.00103  -0.00025  -0.00130   1.92254
   A54        1.89016  -0.00005  -0.00061   0.00026  -0.00032   1.88983
   A55        1.87865   0.00006   0.00024  -0.00003   0.00020   1.87886
   A56        1.88466   0.00007   0.00080   0.00016   0.00096   1.88562
   A57        1.96844  -0.00037   0.00009  -0.00114  -0.00114   1.96730
   A58        1.90702   0.00007   0.00094  -0.00119  -0.00023   1.90679
   A59        1.90441   0.00015  -0.00018   0.00100   0.00085   1.90526
   A60        1.91369   0.00004  -0.00071  -0.00070  -0.00139   1.91230
   A61        1.91154   0.00018  -0.00031   0.00157   0.00128   1.91281
   A62        1.85528  -0.00006   0.00019   0.00057   0.00075   1.85603
   A63        2.30903   0.00008   0.00181  -0.00232  -0.00061   2.30842
   A64        2.14636   0.00029  -0.00171   0.00363   0.00200   2.14836
   A65        1.82766  -0.00037  -0.00011  -0.00117  -0.00129   1.82637
   A66        1.91604   0.00059   0.00020   0.00120   0.00140   1.91744
   A67        2.25077  -0.00036  -0.00018  -0.00066  -0.00086   2.24992
   A68        2.11637  -0.00023  -0.00003  -0.00053  -0.00058   2.11579
   A69        1.89766   0.00045   0.00073   0.00085   0.00158   1.89923
   A70        2.19127  -0.00025  -0.00030  -0.00052  -0.00076   2.19051
   A71        2.19414  -0.00020  -0.00041  -0.00041  -0.00075   2.19339
   A72        1.91726  -0.00058  -0.00054  -0.00116  -0.00174   1.91552
   A73        2.18428   0.00046   0.00146   0.00015   0.00168   2.18597
   A74        2.17995   0.00015  -0.00038   0.00132   0.00102   2.18097
   A75        1.86615  -0.00009  -0.00029   0.00029   0.00004   1.86619
   A76        2.19301  -0.00055   0.00592  -0.00940  -0.00350   2.18951
   A77        2.22087   0.00063  -0.00694   0.00896   0.00217   2.22304
   A78        1.75370   0.00013   0.00295   0.00123   0.00501   1.75871
   A79        2.13764  -0.00158   0.01704  -0.02226  -0.00525   2.13239
   A80        2.05496   0.00162   0.00962   0.01536   0.02605   2.08101
   A81        2.10948  -0.00011  -0.00242   0.00376   0.00110   2.11058
   A82        2.13959  -0.00070  -0.00150  -0.00261  -0.00408   2.13551
   A83        2.10557   0.00051   0.00116   0.00161   0.00274   2.10831
   A84        2.03792   0.00019   0.00030   0.00092   0.00119   2.03911
   A85        2.37256   0.00048  -0.00807   0.00753  -0.00070   2.37186
   A86        2.15699   0.00005   0.00018   0.00034   0.00056   2.15754
   A87        2.06285   0.00016   0.00046   0.00056   0.00100   2.06385
   A88        2.06236  -0.00021  -0.00075  -0.00055  -0.00132   2.06104
   A89        1.98177   0.00011  -0.00084   0.00048  -0.00038   1.98139
   A90        1.91304  -0.00041  -0.00175  -0.00133  -0.00307   1.90997
   A91        1.89728  -0.00009   0.00026  -0.00090  -0.00065   1.89663
   A92        1.81469   0.00033   0.00176   0.00164   0.00341   1.81809
   A93        1.95165  -0.00005   0.00015  -0.00076  -0.00060   1.95106
   A94        1.90284   0.00012   0.00044   0.00099   0.00143   1.90426
   A95        2.09606  -0.00001  -0.00159  -0.00100  -0.00259   2.09347
   A96        2.03853  -0.00050   0.00059  -0.00124  -0.00065   2.03789
   A97        2.14638   0.00051   0.00141   0.00129   0.00270   2.14909
   A98        2.05634  -0.00053   0.00544  -0.00572  -0.00044   2.05590
   A99        2.06490   0.00001   0.00007   0.00051   0.00056   2.06547
   A100       2.15238   0.00016   0.00142   0.00048   0.00188   2.15426
   A101       2.04297  -0.00012  -0.00160   0.00124  -0.00038   2.04259
   A102       1.90893  -0.00004   0.00097  -0.00102  -0.00006   1.90888
   A103       1.89559  -0.00002  -0.00021   0.00008  -0.00014   1.89545
   A104       1.90470   0.00043  -0.00205   0.00429   0.00224   1.90694
   A105       1.91161  -0.00008  -0.00007  -0.00075  -0.00082   1.91078
   A106       1.93163  -0.00011   0.00180  -0.00269  -0.00089   1.93075
   A107       1.91099  -0.00019  -0.00048   0.00016  -0.00032   1.91067
   A108       1.90236  -0.00002   0.00048  -0.00031   0.00018   1.90254
   A109       1.90829  -0.00015  -0.00107   0.00017  -0.00090   1.90740
   A110       1.97538   0.00021   0.00061   0.00032   0.00094   1.97631
   A111       1.87501   0.00009   0.00031   0.00044   0.00075   1.87576
   A112       1.89358  -0.00009  -0.00004  -0.00060  -0.00064   1.89294
   A113       1.90656  -0.00004  -0.00030  -0.00001  -0.00032   1.90624
   A114       1.74607   0.00060  -0.00362   0.00323  -0.00042   1.74565
   A115       1.66713  -0.00066  -0.00653  -0.00442  -0.01089   1.65624
   A116       1.52630   0.00024   0.00539  -0.00158   0.00377   1.53008
   A117       1.63637  -0.00042  -0.00676   0.00069  -0.00602   1.63035
   A118       1.55522  -0.00033   0.00090  -0.00692  -0.00612   1.54910
   A119       1.46421   0.00004   0.00602   0.00075   0.00679   1.47101
   A120       1.50625   0.00020   0.01649  -0.00819   0.00814   1.51439
   A121       1.66742  -0.00064   0.00178  -0.01138  -0.00949   1.65793
   A122       1.42300  -0.00018   0.00327  -0.00213   0.00124   1.42424
   A123       1.54951   0.00084  -0.01883   0.02698   0.00832   1.55783
   A124       1.43516  -0.00005   0.00695  -0.00587   0.00112   1.43628
   A125       1.69033   0.00030  -0.00658   0.00802   0.00162   1.69194
   A126       1.85596  -0.00187  -0.01054  -0.00389  -0.01449   1.84147
   A127       1.91929   0.00206  -0.00116   0.00622   0.00490   1.92418
   A128       1.92257   0.00199  -0.00129   0.00048  -0.00085   1.92171
   A129       1.84919   0.00219   0.00818   0.01092   0.01922   1.86841
   A130       1.87036   0.00195   0.01449   0.00485   0.01949   1.88984
   A131       2.03599  -0.00607  -0.00924  -0.01725  -0.02645   2.00953
   A132       1.91834   0.00231   0.01445   0.00560   0.02005   1.93839
   A133       1.90813   0.00219   0.00474   0.00381   0.00846   1.91660
   A134       2.07826  -0.00406  -0.01116  -0.00544  -0.01664   2.06162
   A135       1.84959  -0.00155  -0.00920  -0.00148  -0.01067   1.83892
   A136       1.82627   0.00093   0.00668   0.00508   0.01177   1.83804
   A137       1.86930   0.00023  -0.00622  -0.00748  -0.01372   1.85558
   A138       2.69975  -0.00161  -0.00656  -0.00619  -0.01250   2.68725
   A139       2.09842   0.00105   0.00054   0.00282   0.00314   2.10156
   A140       2.09402  -0.00278  -0.01033  -0.00655  -0.01710   2.07693
   A141       2.09068   0.00173   0.00965   0.00317   0.01257   2.10325
   A142       2.13028  -0.00075  -0.00912   0.00630  -0.00270   2.12758
   A143       2.07303   0.00028   0.00230  -0.00337  -0.00096   2.07208
   A144       2.07946   0.00048   0.00562  -0.00169   0.00405   2.08350
   A145       1.93257   0.00062   0.00289  -0.00609  -0.00331   1.92926
   A146       1.91675   0.00107   0.00933   0.00347   0.01284   1.92958
   A147       1.99538  -0.00323  -0.00875  -0.01000  -0.01889   1.97648
   A148       1.88345  -0.00075  -0.00480   0.00229  -0.00243   1.88102
   A149       1.87974   0.00022  -0.00221  -0.00925  -0.01173   1.86801
   A150       1.85117   0.00220   0.00342   0.02107   0.02450   1.87566
   A151       2.89853   0.00020   0.00060  -0.00667  -0.00644   2.89209
   A152       3.21029   0.00065   0.00240   0.00397   0.00637   3.21666
   A153       3.41320  -0.00005  -0.01015  -0.00119  -0.01131   3.40189
   A154       3.16267  -0.00019  -0.00137  -0.00089  -0.00225   3.16042
   A155       3.13403   0.00145  -0.01229   0.06817   0.05560   3.18963
   A156       3.32430  -0.00015  -0.01259   0.00809  -0.00448   3.31982
   A157       3.21072  -0.00092   0.00441  -0.01891  -0.01436   3.19636
   A158       3.21936   0.00016  -0.01741   0.01551  -0.00167   3.21769
    D1        1.07953   0.00001   0.00164   0.00608   0.00770   1.08723
    D2       -3.08059   0.00002   0.00034   0.00779   0.00813  -3.07245
    D3       -1.02758  -0.00009  -0.00160   0.00754   0.00594  -1.02164
    D4       -1.02569   0.00009   0.00335   0.00643   0.00975  -1.01594
    D5        1.09738   0.00010   0.00206   0.00814   0.01018   1.10756
    D6       -3.13280  -0.00002   0.00011   0.00789   0.00799  -3.12481
    D7       -3.11794   0.00006   0.00306   0.00595   0.00902  -3.10892
    D8       -0.99487   0.00007   0.00176   0.00766   0.00945  -0.98542
    D9        1.05814  -0.00005  -0.00018   0.00741   0.00726   1.06540
   D10       -1.15480   0.00001   0.00705   0.02665   0.03373  -1.12106
   D11        0.98234   0.00005   0.00945   0.02480   0.03427   1.01661
   D12        3.03974   0.00023   0.01227   0.02550   0.03784   3.07757
   D13        2.99933  -0.00004   0.00842   0.02512   0.03354   3.03287
   D14       -1.14671   0.00000   0.01082   0.02327   0.03408  -1.11264
   D15        0.91068   0.00017   0.01364   0.02398   0.03765   0.94833
   D16        0.96155  -0.00003   0.00986   0.02423   0.03409   0.99564
   D17        3.09869   0.00001   0.01226   0.02238   0.03462   3.13331
   D18       -1.12710   0.00018   0.01509   0.02309   0.03819  -1.08891
   D19       -0.65111   0.00031  -0.04169   0.05369   0.01196  -0.63915
   D20        2.50775  -0.00037  -0.04513   0.02488  -0.02023   2.48752
   D21       -2.81443   0.00028  -0.04343   0.05478   0.01133  -2.80310
   D22        0.34443  -0.00039  -0.04686   0.02597  -0.02085   0.32358
   D23        1.45898   0.00024  -0.05003   0.05820   0.00815   1.46712
   D24       -1.66535  -0.00043  -0.05346   0.02939  -0.02404  -1.68939
   D25       -3.11456  -0.00022  -0.04157   0.01994  -0.02156  -3.13612
   D26        0.00868   0.00050  -0.03792   0.05051   0.01266   0.02134
   D27        3.11831   0.00106   0.02834   0.03045   0.05918  -3.10570
   D28       -0.00578   0.00039   0.02487   0.00125   0.02647   0.02069
   D29       -0.02246  -0.00087   0.03980  -0.08233  -0.04240  -0.06485
   D30       -0.01268  -0.00034   0.00123  -0.02860  -0.02745  -0.04013
   D31        2.29294  -0.00093   0.03580  -0.03468   0.00207   2.29501
   D32       -1.04413   0.00006  -0.00016   0.00259   0.00242  -1.04171
   D33        1.07935   0.00000  -0.00019   0.00158   0.00137   1.08072
   D34        3.10334  -0.00002  -0.00060   0.00270   0.00209   3.10543
   D35       -3.13390   0.00005  -0.00011   0.00201   0.00190  -3.13200
   D36       -1.01042  -0.00001  -0.00014   0.00100   0.00085  -1.00957
   D37        1.01357  -0.00003  -0.00055   0.00211   0.00157   1.01514
   D38        1.06405   0.00004  -0.00016   0.00185   0.00170   1.06576
   D39       -3.09566  -0.00002  -0.00019   0.00084   0.00065  -3.09500
   D40       -1.07167  -0.00003  -0.00060   0.00195   0.00137  -1.07029
   D41       -0.08050  -0.00010   0.00076   0.00112   0.00188  -0.07863
   D42        3.04309  -0.00021  -0.00090  -0.00216  -0.00305   3.04003
   D43       -2.20229   0.00003   0.00135   0.00162   0.00297  -2.19932
   D44        0.92130  -0.00008  -0.00031  -0.00166  -0.00196   0.91934
   D45        2.05208   0.00003   0.00067   0.00139   0.00205   2.05413
   D46       -1.10751  -0.00008  -0.00099  -0.00189  -0.00288  -1.11039
   D47        3.12185  -0.00024  -0.00010  -0.00332  -0.00343   3.11842
   D48        0.01279  -0.00008  -0.00078  -0.00348  -0.00428   0.00852
   D49       -0.00402  -0.00014   0.00131  -0.00045   0.00085  -0.00318
   D50       -3.11308   0.00001   0.00064  -0.00060   0.00000  -3.11308
   D51       -3.12260   0.00025   0.00020   0.00446   0.00466  -3.11794
   D52        0.00157   0.00002  -0.00212   0.00069  -0.00144   0.00014
   D53        0.00534   0.00017  -0.00109   0.00198   0.00090   0.00624
   D54        3.12952  -0.00006  -0.00341  -0.00179  -0.00520   3.12432
   D55        0.00125   0.00007  -0.00107  -0.00126  -0.00232  -0.00107
   D56       -2.94877   0.00027   0.01173  -0.00852   0.00310  -2.94567
   D57        3.11355  -0.00008  -0.00049  -0.00114  -0.00160   3.11195
   D58        0.16353   0.00013   0.01230  -0.00840   0.00382   0.16735
   D59       -0.00483  -0.00014   0.00046  -0.00288  -0.00242  -0.00725
   D60        3.11244  -0.00026  -0.00415  -0.00438  -0.00857   3.10387
   D61       -3.12896   0.00009   0.00280   0.00091   0.00372  -3.12523
   D62       -0.01169  -0.00003  -0.00181  -0.00059  -0.00242  -0.01412
   D63        0.00221   0.00005   0.00036   0.00253   0.00288   0.00509
   D64        2.94108   0.00004  -0.01176   0.01015  -0.00171   2.93937
   D65       -3.11502   0.00017   0.00501   0.00401   0.00904  -3.10599
   D66       -0.17615   0.00017  -0.00711   0.01163   0.00445  -0.17170
   D67       -2.02745  -0.00052   0.00692  -0.01582  -0.00883  -2.03627
   D68        1.04502   0.00040   0.00251   0.00309   0.00553   1.05055
   D69        2.70867  -0.00019   0.00493  -0.00834  -0.00330   2.70537
   D70       -0.51069  -0.00036   0.02234  -0.02385  -0.00162  -0.51232
   D71        1.34816  -0.00040   0.02156  -0.02458  -0.00294   1.34523
   D72       -1.86256   0.00052   0.01715  -0.00567   0.01142  -1.85114
   D73       -0.19891  -0.00007   0.01958  -0.01710   0.00260  -0.19631
   D74        2.86491  -0.00023   0.03699  -0.03261   0.00427   2.86918
   D75       -1.05647  -0.00008  -0.00120  -0.00488  -0.00611  -1.06258
   D76        3.09367   0.00007  -0.00102  -0.00236  -0.00339   3.09028
   D77        1.07196   0.00001  -0.00167  -0.00294  -0.00464   1.06732
   D78        1.05328  -0.00011  -0.00156  -0.00463  -0.00618   1.04710
   D79       -1.07977   0.00003  -0.00138  -0.00211  -0.00346  -1.08323
   D80       -3.10147  -0.00003  -0.00203  -0.00269  -0.00471  -3.10618
   D81       -3.13904  -0.00008  -0.00070  -0.00482  -0.00552   3.13863
   D82        1.01110   0.00007  -0.00052  -0.00230  -0.00280   1.00830
   D83       -1.01061   0.00001  -0.00117  -0.00287  -0.00405  -1.01465
   D84        0.21545   0.00004   0.02378  -0.02095   0.00285   0.21830
   D85       -2.94680   0.00015   0.02316  -0.01010   0.01306  -2.93374
   D86        2.34475  -0.00009   0.02453  -0.02375   0.00078   2.34553
   D87       -0.81751   0.00002   0.02390  -0.01291   0.01099  -0.80652
   D88       -1.90895  -0.00003   0.02417  -0.02257   0.00162  -1.90733
   D89        1.21198   0.00008   0.02355  -0.01172   0.01183   1.22381
   D90        3.12717   0.00015  -0.00238   0.01323   0.01087   3.13804
   D91       -0.01432  -0.00001  -0.00206   0.00342   0.00140  -0.01291
   D92        0.00350   0.00005  -0.00181   0.00378   0.00200   0.00550
   D93       -3.13799  -0.00011  -0.00150  -0.00604  -0.00747   3.13773
   D94       -3.12732  -0.00026   0.00204  -0.01575  -0.01374  -3.14106
   D95        0.02987  -0.00031  -0.00894  -0.01021  -0.01912   0.01075
   D96       -0.00153  -0.00017   0.00159  -0.00749  -0.00594  -0.00746
   D97       -3.12752  -0.00022  -0.00938  -0.00195  -0.01131  -3.13884
   D98       -0.00424   0.00008   0.00138   0.00136   0.00273  -0.00151
   D99        3.05712  -0.00004  -0.01241   0.00001  -0.01218   3.04493
   D100       3.13726   0.00023   0.00110   0.01029   0.01134  -3.13458
   D101      -0.08457   0.00011  -0.01269   0.00894  -0.00357  -0.08814
   D102      -0.00108   0.00023  -0.00080   0.00876   0.00798   0.00691
   D103      -3.08259  -0.00023  -0.01578   0.00315  -0.01252  -3.09510
   D104       3.12489   0.00028   0.01020   0.00320   0.01337   3.13826
   D105       0.04338  -0.00018  -0.00478  -0.00241  -0.00713   0.03625
   D106       0.00322  -0.00019  -0.00034  -0.00620  -0.00654  -0.00332
   D107      -3.05647   0.00001   0.01255  -0.00370   0.00910  -3.04738
   D108       3.08490   0.00028   0.01461  -0.00065   0.01392   3.09882
   D109       0.02521   0.00048   0.02750   0.00185   0.02955   0.05477
   D110       0.47106   0.00001  -0.03195   0.05369   0.02180   0.49286
   D111       1.99390   0.00018  -0.02625   0.05077   0.02456   2.01846
   D112      -2.85324   0.00016  -0.01937   0.04560   0.02628  -2.82696
   D113      -1.15501   0.00044  -0.02799   0.05459   0.02649  -1.12852
   D114      -2.76701  -0.00019  -0.04781   0.05141   0.00366  -2.76335
   D115      -1.24416  -0.00002  -0.04211   0.04849   0.00641  -1.23775
   D116       0.19188  -0.00004  -0.03523   0.04332   0.00813   0.20001
   D117       1.89012   0.00024  -0.04385   0.05231   0.00834   1.89846
   D118       0.02248  -0.00023  -0.01347   0.01687   0.00370   0.02618
   D119      -2.29452  -0.00140  -0.04792   0.01198  -0.03528  -2.32980
   D120      -0.02158   0.00010   0.01296  -0.00113   0.01178  -0.00980
   D121      -1.55684  -0.00002   0.00802   0.00195   0.00978  -1.54706
   D122      -2.97527  -0.00005   0.00083   0.00630   0.00694  -2.96833
   D123       1.61305  -0.00024   0.00490   0.00221   0.00661   1.61966
   D124      -2.20909  -0.00026  -0.02534   0.00357  -0.02131  -2.23040
   D125       2.53884  -0.00038  -0.03029   0.00664  -0.02331   2.51553
   D126       1.12041  -0.00041  -0.03747   0.01100  -0.02615   1.09426
   D127      -0.57446  -0.00059  -0.03341   0.00691  -0.02648  -0.60094
   D128       0.76254   0.00033   0.00781  -0.00316   0.00451   0.76705
   D129      -2.39503   0.00013   0.00478  -0.00959  -0.00492  -2.39996
   D130       0.10867  -0.00027  -0.00673  -0.01448  -0.02123   0.08744
   D131      -3.08157  -0.00028  -0.00933  -0.00573  -0.01505  -3.09662
   D132      -3.01751  -0.00008  -0.00382  -0.00829  -0.01217  -3.02968
   D133       0.07543  -0.00009  -0.00642   0.00046  -0.00599   0.06944
   D134      -1.15369   0.00008   0.00017   0.00119   0.00135  -1.15234
   D135       0.89122   0.00009   0.00022   0.00164   0.00185   0.89306
   D136       3.02076   0.00007  -0.00053   0.00196   0.00143   3.02219
   D137       1.97282  -0.00012  -0.00272  -0.00491  -0.00762   1.96519
   D138      -2.26546  -0.00010  -0.00267  -0.00446  -0.00713  -2.27259
   D139      -0.13592  -0.00012  -0.00341  -0.00414  -0.00754  -0.14346
   D140      -3.13731   0.00063  -0.00268   0.02136   0.01894  -3.11837
   D141       1.39890   0.00001   0.00108   0.01776   0.01917   1.41808
   D142      -1.47396   0.00001  -0.00877   0.01718   0.00866  -1.46531
   D143      -0.06644  -0.00008  -0.00486   0.01606   0.01150  -0.05494
   D144       0.22008  -0.00019   0.11596  -0.11851  -0.00398   0.21610
   D145      -1.41460  -0.00005   0.00239   0.00643   0.00884  -1.40576
   D146       0.60611   0.00016   0.00294   0.00789   0.01085   0.61696
   D147       2.68439   0.00001   0.00260   0.00778   0.01039   2.69478
   D148       1.77563  -0.00005   0.00496  -0.00234   0.00261   1.77824
   D149      -2.48685   0.00016   0.00550  -0.00088   0.00462  -2.48223
   D150      -0.40857   0.00001   0.00516  -0.00099   0.00416  -0.40441
   D151       0.72132   0.00005   0.00621   0.00961   0.01583   0.73715
   D152      -2.48954   0.00007   0.01331  -0.00524   0.00809  -2.48145
   D153      -1.35664   0.00027   0.00765   0.00993   0.01759  -1.33905
   D154       1.71569   0.00030   0.01476  -0.00492   0.00984   1.72554
   D155       2.87609  -0.00003   0.00603   0.00818   0.01421   2.89030
   D156      -0.33477  -0.00001   0.01313  -0.00667   0.00647  -0.32830
   D157       0.95528   0.00007  -0.00451  -0.00508  -0.00962   0.94566
   D158      -2.11260   0.00009  -0.01203   0.01084  -0.00121  -2.11381
   D159      -0.00205   0.00001  -0.00748   0.01545   0.00800   0.00595
   D160      -2.90818  -0.00024  -0.00665   0.00402  -0.00261  -2.91079
   D161       3.06810   0.00001  -0.00026   0.00003  -0.00025   3.06785
   D162       0.16197  -0.00024   0.00057  -0.01140  -0.01086   0.15111
   D163      -2.78990   0.00015   0.00222  -0.00253  -0.00020  -2.79009
   D164       0.46953  -0.00080   0.00196  -0.01937  -0.01752   0.45200
   D165      -1.22031  -0.00019   0.00171  -0.00903  -0.00745  -1.22776
   D166       2.00076  -0.00002  -0.01582   0.00661  -0.00914   1.99162
   D167      -2.59679   0.00020   0.02535  -0.01242   0.01293  -2.58386
   D168      -0.51131   0.00007   0.02570  -0.01388   0.01182  -0.49949
   D169       1.57096   0.00009   0.02381  -0.01115   0.01266   1.58362
   D170       0.77752  -0.00006   0.02596  -0.02362   0.00234   0.77986
   D171       2.86300  -0.00018   0.02631  -0.02509   0.00123   2.86423
   D172      -1.33792  -0.00017   0.02443  -0.02236   0.00207  -1.33585
   D173      -2.95799  -0.00064   0.12976  -0.15115  -0.02134  -2.97933
   D174      -1.21547   0.00000   0.12716  -0.14841  -0.02103  -1.23650
   D175       1.65924  -0.00004   0.13697  -0.14844  -0.01101   1.64824
   D176       0.23994   0.00005   0.13546  -0.14934  -0.01324   0.22669
   D177       1.20725  -0.00004   0.00320   0.02228   0.02551   1.23276
   D178      -3.05262   0.00065   0.00324   0.02585   0.02914  -3.02348
   D179      -0.89751  -0.00026  -0.00984   0.01460   0.00479  -0.89272
   D180      -0.79163  -0.00001   0.01178   0.01805   0.02978  -0.76185
   D181       1.23169   0.00068   0.01182   0.02163   0.03341   1.26510
   D182      -2.89639  -0.00023  -0.00126   0.01038   0.00906  -2.88733
   D183      -2.87093  -0.00043  -0.00700   0.01434   0.00735  -2.86358
   D184      -0.84761   0.00027  -0.00696   0.01791   0.01098  -0.83663
   D185       1.30750  -0.00064  -0.02004   0.00666  -0.01337   1.29413
   D186      -2.97038  -0.00080  -0.24975   0.17334  -0.07628  -3.04666
   D187      -0.89209  -0.00067  -0.24781   0.17458  -0.07322  -0.96530
   D188       1.18593   0.00078  -0.24270   0.19745  -0.04528   1.14065
   D189      -0.95843  -0.00091  -0.25489   0.17165  -0.08312  -1.04155
   D190       1.11987  -0.00078  -0.25295   0.17289  -0.08006   1.03980
   D191      -3.08530   0.00067  -0.24784   0.19577  -0.05213  -3.13743
   D192       1.10943  -0.00044  -0.23953   0.17847  -0.06103   1.04839
   D193      -3.09547  -0.00031  -0.23760   0.17971  -0.05797   3.12975
   D194      -1.01745   0.00114  -0.23248   0.20258  -0.03004  -1.04749
   D195       3.11081   0.00044  -0.07242   0.15176   0.07949  -3.09288
   D196      -0.01877   0.00070  -0.08059   0.20595   0.12514   0.10636
   D197       0.96005  -0.00066  -0.08953   0.14376   0.05441   1.01446
   D198      -2.16954  -0.00040  -0.09769   0.19795   0.10005  -2.06948
   D199      -0.99834   0.00058  -0.07957   0.14624   0.06691  -0.93142
   D200       2.15526   0.00084  -0.08774   0.20043   0.11255   2.26782
   D201      -2.06552  -0.00067  -0.04490   0.01384  -0.03060  -2.09611
   D202       1.06409  -0.00096  -0.03636  -0.04031  -0.07714   0.98695
   D203      -0.03286  -0.00015  -0.00283  -0.01565  -0.01853  -0.05139
   D204       3.14024  -0.00049   0.01983  -0.06175  -0.04196   3.09828
   D205       3.12068   0.00012  -0.01111   0.03830   0.02723  -3.13527
   D206       0.01060  -0.00023   0.01156  -0.00781   0.00379   0.01439
         Item               Value     Threshold  Converged?
 Maximum Force            0.006201     0.000450     NO 
 RMS     Force            0.000711     0.000300     NO 
 Maximum Displacement     0.917302     0.001800     NO 
 RMS     Displacement     0.129453     0.001200     NO 
 Predicted change in Energy=-9.956663D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.643190   -1.042440    0.011971
      2          6           0        6.102966    0.328885   -0.528608
      3          6           0        5.238724    1.500349   -0.010875
      4          6           0        3.786646    1.425965   -0.486788
      5          8           0        3.499955    1.001466   -1.656043
      6          8           0        2.855219    1.809083    0.388580
      7          6           0        2.383220   -3.850667   -3.336098
      8          6           0        1.060668   -3.544119   -4.068847
      9          6           0        0.205153   -2.541474   -3.340975
     10          6           0        0.335048   -1.907396   -2.115904
     11          7           0       -0.985208   -2.026950   -3.885813
     12          6           0       -1.520566   -1.118437   -3.005994
     13          7           0       -0.742704   -1.027835   -1.920178
     14          6           0       -4.170780   -4.305829    1.687226
     15          6           0       -4.789784   -2.961079    2.123857
     16          6           0       -3.975904   -1.774786    1.679576
     17          6           0       -2.924227   -1.647431    0.782992
     18          7           0       -4.196493   -0.470345    2.156409
     19          6           0       -3.292450    0.379586    1.559438
     20          7           0       -2.511147   -0.308741    0.720176
     21          1           0        4.621338   -1.263197   -0.323911
     22          1           0        5.661887   -1.061781    1.111878
     23          1           0        6.297471   -1.847187   -0.348223
     24          1           0        7.150410    0.504339   -0.244176
     25          1           0        6.056319    0.320178   -1.624470
     26          1           0        5.245805    1.547180    1.085185
     27          1           0        5.654198    2.451756   -0.376472
     28          1           0        2.986414   -2.943606   -3.212490
     29          1           0        2.972829   -4.575534   -3.908168
     30          1           0        2.197190   -4.278502   -2.343021
     31          1           0        1.288211   -3.162812   -5.075759
     32          1           0        0.496952   -4.479172   -4.209585
     33          1           0        1.119250   -1.992717   -1.383096
     34          1           0       -1.370222   -2.271781   -4.789226
     35          1           0       -2.415067   -0.543509   -3.178027
     36          1           0       -4.101054   -4.375170    0.594775
     37          1           0       -3.165248   -4.436744    2.105101
     38          1           0       -4.793151   -5.138046    2.033831
     39          1           0       -4.892896   -2.947816    3.219435
     40          1           0       -5.808797   -2.883131    1.715989
     41          1           0       -2.439551   -2.409433    0.196120
     42          1           0       -4.898893   -0.203208    2.834689
     43          1           0       -3.200121    1.433178    1.765089
     44          8           0        0.840311    1.415462   -0.972483
     45          1           0        1.367255    1.132878   -1.755476
     46          1           0        1.636490    1.608341   -0.249447
     47          6           0       -2.860389    2.705527   -1.586469
     48          8           0       -2.246346    1.598164   -1.676858
     49          7           0       -2.257771    3.839350   -1.122949
     50          6           0       -0.831314    3.922351   -0.787154
     51          6           0       -0.493820    3.353342    0.597889
     52          8           0       -1.033556    2.263380    0.988317
     53          7           0        0.447840    4.006412    1.310008
     54          1           0       -0.255374    3.297105   -1.482243
     55          1           0       -0.507290    4.963316   -0.888846
     56          1           0       -2.817146    4.679797   -1.039395
     57          1           0        0.874766    4.831527    0.901576
     58          6           0        1.088724    3.446835    2.517643
     59          1           0        1.337914    4.260099    3.206256
     60          1           0        0.386311    2.763535    2.999969
     61          1           0        1.992168    2.896906    2.226043
     62          6           0       -4.307551    2.829914   -2.027103
     63          1           0       -4.364516    2.681665   -3.112001
     64          1           0       -4.898295    2.038153   -1.555743
     65          1           0       -4.750271    3.801725   -1.786374
     66         30           0       -0.828216    0.416632   -0.370975
     67          6           0        3.024694   -1.496659    3.612296
     68          1           0        2.587524   -0.872616    4.405808
     69          1           0        4.091985   -1.240390    3.591818
     70          6           0        2.437099   -1.102727    2.236547
     71          1           0        2.805350   -0.116723    1.917118
     72          1           0        2.784834   -1.806261    1.467895
     73          8           0        0.397447   -0.763655    0.973802
     74          6           0        0.928067   -1.031118    2.097469
     75          7           0        0.152466   -1.190632    3.209871
     76          1           0        0.552175   -1.398100    4.114040
     77          1           0       -0.852465   -1.104225    3.118962
     78          6           0        2.892070   -2.993585    3.979233
     79          1           0        3.410074   -3.617921    3.241401
     80          1           0        3.342299   -3.191215    4.960545
     81          1           0        1.849402   -3.339885    4.018764
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0954832      0.0734979      0.0685998
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4772.9976962415 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32877 LenP2D=  118270.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999488   -0.027672    0.012278    0.010387 Ang=  -3.67 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97702344     A.U. after   12 cycles
            NFock= 12  Conv=0.56D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32877 LenP2D=  118270.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000361413    0.000147457    0.000185104
      3        6          -0.000302325    0.000285714    0.000359577
      4        6           0.000705807   -0.001413345   -0.002310098
      5        8           0.000188238    0.000656912    0.000799171
      6        8           0.000741005   -0.001137775   -0.000250553
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000045426    0.000032436   -0.000025837
      9        6           0.000080848   -0.000258749    0.000578779
     10        6           0.000073072    0.000111748   -0.000436665
     11        7          -0.000015929    0.000216697   -0.000265023
     12        6           0.000167821   -0.000166860   -0.000099452
     13        7          -0.000840023    0.000002789    0.000008008
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002918    0.000170122   -0.000028917
     16        6          -0.000190421    0.000014828    0.000886161
     17        6           0.000200528    0.000183462   -0.000344441
     18        7          -0.000359857   -0.000110136   -0.000703559
     19        6           0.000065222   -0.000223907    0.000002135
     20        7           0.000127007    0.000435682    0.000121250
     21        1          -0.000276311    0.000198436    0.000049231
     22        1          -0.000082310    0.000036559   -0.000038212
     23        1          -0.000017539    0.000048848   -0.000033403
     24        1          -0.000001843    0.000145348   -0.000060790
     25        1           0.000010638   -0.000078002   -0.000099229
     26        1           0.000081014    0.000019927    0.000134243
     27        1          -0.000348485   -0.000019357    0.000002581
     28        1          -0.000012017    0.000030021    0.000105141
     29        1          -0.000026257   -0.000012999   -0.000002806
     30        1           0.000048264   -0.000058348    0.000011969
     31        1          -0.000043280   -0.000009261   -0.000021126
     32        1          -0.000030086    0.000019219   -0.000002267
     33        1           0.000083154   -0.000136760    0.000068840
     34        1           0.000033616    0.000010509    0.000018769
     35        1           0.000043663   -0.000025051    0.000123546
     36        1          -0.000021405    0.000031575   -0.000027204
     37        1           0.000048258    0.000059455    0.000040899
     38        1           0.000004173   -0.000076504   -0.000005328
     39        1           0.000010664    0.000001737    0.000050613
     40        1           0.000091449   -0.000068655   -0.000091331
     41        1          -0.000031607    0.000044508   -0.000069538
     42        1           0.000101401   -0.000027659    0.000117031
     43        1           0.000223667   -0.000023461    0.000120650
     44        8           0.001468273   -0.001740011   -0.001108793
     45        1          -0.000149386   -0.000574464   -0.000041072
     46        1          -0.001876470    0.001924922    0.000597438
     47        6          -0.000614757    0.000052179    0.000604079
     48        8           0.000063369    0.000075035   -0.000529828
     49        7           0.000437197    0.000225360   -0.000341449
     50        6           0.000397744    0.000825965    0.000139133
     51        6          -0.001159593   -0.000263459    0.000508673
     52        8           0.000446347   -0.000089840   -0.000483432
     53        7           0.000283899   -0.000231032   -0.000117939
     54        1           0.000036158    0.000165972   -0.000356760
     55        1           0.000090493    0.000041161    0.000089596
     56        1           0.000085565    0.000038178    0.000074372
     57        1          -0.000179294   -0.000212057   -0.000084550
     58        6           0.000292446   -0.000170855    0.000102627
     59        1          -0.000030968    0.000017648   -0.000051504
     60        1           0.000172575    0.000127291   -0.000095126
     61        1          -0.000040362    0.000402474    0.000583579
     62        6          -0.000020189    0.000079775   -0.000105463
     63        1          -0.000020779   -0.000023498   -0.000033204
     64        1           0.000018430   -0.000030044   -0.000000607
     65        1          -0.000004795    0.000001103   -0.000045920
     66       30           0.000309384   -0.000180596    0.000112325
     67        6           0.000402645   -0.000359099    0.001111195
     68        1          -0.000603749    0.001429070   -0.000633169
     69        1           0.000293253    0.000134341   -0.000440918
     70        6          -0.001897247   -0.003516600   -0.001088571
     71        1           0.000434930    0.000390704    0.000549873
     72        1          -0.000862857    0.000524064    0.000318549
     73        8          -0.001033536   -0.002698183   -0.001001568
     74        6           0.002374133    0.005799497   -0.000643714
     75        7           0.000005383   -0.000443073    0.002369408
     76        1           0.000061453   -0.000191607    0.000284962
     77        1           0.000219803    0.000033011   -0.000286206
     78        6           0.000476844   -0.000505039   -0.000019530
     79        1          -0.000640730   -0.000358409    0.000121255
     80        1          -0.000160996   -0.000242427    0.000555818
     81        1          -0.000097521    0.000947084    0.000520264
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005799497 RMS     0.000692625

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003074981 RMS     0.000544695
 Search for a local minimum.
 Step number  14 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -6.39D-04 DEPred=-9.96D-04 R= 6.41D-01
 TightC=F SS=  1.41D+00  RLast= 3.90D-01 DXNew= 5.0454D+00 1.1696D+00
 Trust test= 6.41D-01 RLast= 3.90D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00079   0.00183   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00251   0.00260   0.00286   0.00365   0.00432
     Eigenvalues ---    0.00547   0.00550   0.00669   0.00697   0.00728
     Eigenvalues ---    0.00761   0.00775   0.00783   0.01001   0.01077
     Eigenvalues ---    0.01190   0.01221   0.01318   0.01344   0.01365
     Eigenvalues ---    0.01375   0.01502   0.01559   0.01586   0.01810
     Eigenvalues ---    0.01827   0.01889   0.01915   0.01949   0.01961
     Eigenvalues ---    0.02108   0.02112   0.02227   0.02249   0.02262
     Eigenvalues ---    0.02270   0.02574   0.02667   0.02880   0.02901
     Eigenvalues ---    0.03151   0.03348   0.03434   0.03535   0.03601
     Eigenvalues ---    0.03822   0.04027   0.04108   0.04552   0.04612
     Eigenvalues ---    0.04808   0.04948   0.05140   0.05178   0.05369
     Eigenvalues ---    0.05379   0.05392   0.05409   0.05417   0.05427
     Eigenvalues ---    0.05495   0.05499   0.05525   0.05527   0.05805
     Eigenvalues ---    0.06504   0.06908   0.07074   0.07139   0.07479
     Eigenvalues ---    0.07500   0.07566   0.07604   0.07657   0.08109
     Eigenvalues ---    0.08286   0.08546   0.08737   0.09037   0.09391
     Eigenvalues ---    0.09417   0.09428   0.09640   0.09705   0.10017
     Eigenvalues ---    0.10073   0.10682   0.10844   0.12101   0.12476
     Eigenvalues ---    0.12520   0.12700   0.12859   0.12950   0.13285
     Eigenvalues ---    0.13504   0.13693   0.14237   0.14619   0.14736
     Eigenvalues ---    0.14950   0.15617   0.15758   0.15830   0.15961
     Eigenvalues ---    0.15984   0.15988   0.15989   0.15991   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16006   0.16009   0.16023
     Eigenvalues ---    0.16063   0.16093   0.16461   0.16756   0.19323
     Eigenvalues ---    0.19989   0.20469   0.21016   0.21639   0.21783
     Eigenvalues ---    0.21849   0.21966   0.22252   0.22426   0.22736
     Eigenvalues ---    0.22830   0.23263   0.23485   0.23613   0.23682
     Eigenvalues ---    0.24474   0.24735   0.24884   0.24965   0.24995
     Eigenvalues ---    0.26689   0.27138   0.27719   0.28017   0.28096
     Eigenvalues ---    0.28201   0.28268   0.28421   0.28665   0.29585
     Eigenvalues ---    0.30706   0.30943   0.31618   0.32679   0.33147
     Eigenvalues ---    0.33581   0.33630   0.33665   0.33673   0.33752
     Eigenvalues ---    0.33756   0.33780   0.33855   0.33924   0.33988
     Eigenvalues ---    0.33995   0.34030   0.34043   0.34056   0.34069
     Eigenvalues ---    0.34093   0.34112   0.34152   0.34167   0.34169
     Eigenvalues ---    0.34284   0.34286   0.34300   0.34303   0.34459
     Eigenvalues ---    0.34638   0.34704   0.35292   0.36235   0.36301
     Eigenvalues ---    0.36317   0.36338   0.36429   0.37122   0.37175
     Eigenvalues ---    0.37230   0.37245   0.37273   0.37460   0.38509
     Eigenvalues ---    0.39189   0.39725   0.42378   0.42614   0.45162
     Eigenvalues ---    0.45247   0.45471   0.45569   0.45603   0.45622
     Eigenvalues ---    0.47681   0.48630   0.48755   0.49013   0.49233
     Eigenvalues ---    0.49395   0.54878   0.55351   0.55765   0.56626
     Eigenvalues ---    0.70849   0.71361   0.73525   0.756901000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-3.71817670D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.44471    0.30682   -0.08986   -0.02987    0.36820
 Iteration  1 RMS(Cart)=  0.08600877 RMS(Int)=  0.00260444
 Iteration  2 RMS(Cart)=  0.00702047 RMS(Int)=  0.00011274
 Iteration  3 RMS(Cart)=  0.00004110 RMS(Int)=  0.00011211
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011211
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00018   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00019   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00013   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00010   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00026   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00030   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00018   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00013   0.00000   0.00000   0.00000  -2.60749
    R1        2.91787  -0.00033  -0.00111   0.00102  -0.00002   2.91785
    R2        2.07503  -0.00028  -0.00004  -0.00035  -0.00046   2.07457
    R3        2.07914   0.00004  -0.00001  -0.00009  -0.00007   2.07907
    R4        2.07478  -0.00003   0.00005  -0.00015  -0.00011   2.07467
    R5        2.91979  -0.00013   0.00085  -0.00096  -0.00010   2.91969
    R6        2.07769   0.00004   0.00009  -0.00004   0.00006   2.07775
    R7        2.07282  -0.00009  -0.00001  -0.00016  -0.00017   2.07265
    R8        2.89107   0.00049  -0.00028   0.00048   0.00014   2.89121
    R9        2.07319  -0.00012  -0.00035   0.00011  -0.00024   2.07294
   R10        2.07995   0.00014  -0.00005  -0.00009  -0.00014   2.07981
   R11        2.41231   0.00073   0.00057   0.00068   0.00141   2.41372
   R12        2.52164  -0.00039  -0.00063  -0.00078  -0.00132   2.52032
   R13        4.04223   0.00012  -0.00429   0.00517   0.00092   4.04315
   R14        2.62711  -0.00061   0.00209  -0.00595  -0.00403   2.62308
   R15        2.91535   0.00012   0.00048  -0.00028   0.00034   2.91569
   R16        2.07171   0.00003   0.00003  -0.00007  -0.00011   2.07160
   R17        2.07038   0.00002   0.00010  -0.00007   0.00001   2.07039
   R18        2.07341   0.00002  -0.00005   0.00009   0.00007   2.07348
   R19        2.84528   0.00004   0.00065  -0.00029   0.00039   2.84566
   R20        2.07959  -0.00001  -0.00005  -0.00009  -0.00015   2.07944
   R21        2.08034  -0.00003  -0.00005  -0.00010  -0.00014   2.08019
   R22        2.61829   0.00028   0.00119  -0.00036   0.00077   2.61907
   R23        2.65810  -0.00005  -0.00046   0.00046   0.00005   2.65815
   R24        2.65470   0.00002  -0.00036   0.00042   0.00004   2.65474
   R25        2.03465  -0.00011  -0.00005  -0.00030  -0.00034   2.03430
   R26        2.59525  -0.00010   0.00026  -0.00041  -0.00009   2.59516
   R27        1.91258   0.00002   0.00008  -0.00010  -0.00002   1.91256
   R28        2.52989   0.00011   0.00023   0.00005   0.00026   2.53015
   R29        2.03553   0.00006   0.00021  -0.00004   0.00017   2.03570
   R30        4.00596   0.00018   0.00362   0.00256   0.00616   4.01212
   R31        2.91665   0.00004  -0.00050   0.00011  -0.00044   2.91622
   R32        2.07278  -0.00003   0.00002  -0.00009  -0.00003   2.07275
   R33        2.07255  -0.00007   0.00014  -0.00045  -0.00029   2.07226
   R34        2.07015   0.00006   0.00003   0.00008   0.00008   2.07023
   R35        2.84533   0.00028  -0.00049   0.00054   0.00007   2.84540
   R36        2.07964  -0.00005  -0.00015   0.00005  -0.00009   2.07955
   R37        2.07940   0.00004   0.00020  -0.00004   0.00016   2.07956
   R38        2.62264  -0.00027  -0.00001  -0.00093  -0.00086   2.62178
   R39        2.65746  -0.00016  -0.00026  -0.00030  -0.00057   2.65689
   R40        2.65012   0.00009   0.00069  -0.00019   0.00054   2.65066
   R41        2.03528  -0.00005   0.00035  -0.00056  -0.00020   2.03507
   R42        2.60210  -0.00003  -0.00105   0.00145   0.00036   2.60246
   R43        1.91301   0.00000   0.00002  -0.00009  -0.00007   1.91294
   R44        2.52729   0.00004   0.00040  -0.00040  -0.00001   2.52728
   R45        2.03606  -0.00006  -0.00011  -0.00001  -0.00011   2.03595
   R46        4.03049   0.00033   0.00301   0.00000   0.00305   4.03354
   R47        1.86174   0.00011   0.00012  -0.00009  -0.00008   1.86166
   R48        2.06481   0.00092   0.00003   0.00040   0.00023   2.06504
   R49        3.84663  -0.00145  -0.00407  -0.00650  -0.01061   3.83601
   R50        2.39889   0.00045   0.00033  -0.00078  -0.00045   2.39844
   R51        2.57970   0.00005   0.00007   0.00013   0.00018   2.57989
   R52        2.86834  -0.00009  -0.00016  -0.00010  -0.00026   2.86809
   R53        4.27280   0.00016   0.00060  -0.00243  -0.00181   4.27099
   R54        2.77373  -0.00018   0.00055  -0.00185  -0.00132   2.77242
   R55        1.91435   0.00008   0.00006   0.00001   0.00007   1.91443
   R56        2.90060  -0.00002  -0.00018   0.00028   0.00011   2.90071
   R57        2.07508  -0.00031  -0.00025   0.00023  -0.00003   2.07505
   R58        2.06918   0.00002   0.00002   0.00007   0.00009   2.06927
   R59        2.41395   0.00081   0.00096  -0.00081   0.00017   2.41412
   R60        2.54961  -0.00054  -0.00125   0.00088  -0.00037   2.54925
   R61        4.35061   0.00043  -0.02499   0.02040  -0.00459   4.34602
   R62        1.91777  -0.00011   0.00008  -0.00003   0.00005   1.91782
   R63        2.79158  -0.00072  -0.00077   0.00045  -0.00033   2.79125
   R64        2.06809   0.00005   0.00013   0.00007   0.00020   2.06829
   R65        2.06398   0.00010  -0.00001  -0.00011  -0.00012   2.06386
   R66        2.07325  -0.00013  -0.00017  -0.00037  -0.00054   2.07271
   R67        2.07201  -0.00002   0.00002  -0.00008  -0.00005   2.07196
   R68        2.06840   0.00003   0.00003  -0.00008  -0.00005   2.06835
   R69        2.06868   0.00000   0.00000   0.00006   0.00006   2.06875
   R70        4.09847  -0.00124  -0.00469  -0.00496  -0.00966   4.08880
   R71        2.07888   0.00109   0.00092   0.00054   0.00146   2.08033
   R72        2.07457  -0.00024  -0.00019  -0.00153  -0.00172   2.07285
   R73        2.92336  -0.00120  -0.00179  -0.00458  -0.00637   2.91699
   R74        2.92329  -0.00035   0.00505  -0.00703  -0.00198   2.92131
   R75        2.07857   0.00036  -0.00024  -0.00026  -0.00050   2.07807
   R76        2.07587   0.00008   0.00201  -0.00274  -0.00073   2.07514
   R77        2.86694   0.00252   0.00447  -0.00072   0.00375   2.87069
   R78        2.40205  -0.00290   0.00048  -0.00653  -0.00604   2.39601
   R79        2.58032  -0.00165   0.00070   0.00063   0.00133   2.58165
   R80        1.90884  -0.00027   0.00027  -0.00223  -0.00196   1.90688
   R81        1.91378   0.00016   0.00143  -0.00288  -0.00146   1.91232
   R82        2.07226   0.00063   0.00138  -0.00221  -0.00084   2.07142
   R83        2.07417  -0.00046  -0.00063  -0.00154  -0.00217   2.07200
   R84        2.07753  -0.00035   0.00118  -0.00384  -0.00266   2.07488
    A1        1.92683  -0.00027   0.00049  -0.00067  -0.00016   1.92667
    A2        1.93965  -0.00003  -0.00070  -0.00005  -0.00079   1.93886
    A3        1.93763   0.00002  -0.00037   0.00053   0.00014   1.93777
    A4        1.89450   0.00017  -0.00026   0.00030   0.00006   1.89456
    A5        1.88269   0.00012   0.00041  -0.00007   0.00039   1.88307
    A6        1.88069   0.00001   0.00045  -0.00003   0.00041   1.88110
    A7        1.97088   0.00073   0.00190  -0.00073   0.00117   1.97204
    A8        1.91223  -0.00020  -0.00123   0.00012  -0.00107   1.91115
    A9        1.90716  -0.00022   0.00068  -0.00007   0.00058   1.90774
   A10        1.90202  -0.00035  -0.00132  -0.00009  -0.00141   1.90061
   A11        1.89336  -0.00012   0.00004   0.00113   0.00118   1.89455
   A12        1.87574   0.00013  -0.00017  -0.00033  -0.00051   1.87524
   A13        1.97121   0.00102  -0.00080   0.00316   0.00217   1.97339
   A14        1.94285   0.00000   0.00041  -0.00018   0.00028   1.94313
   A15        1.91021  -0.00068  -0.00436   0.00151  -0.00280   1.90741
   A16        1.89546  -0.00039   0.00146  -0.00051   0.00098   1.89644
   A17        1.87232  -0.00012   0.00087  -0.00257  -0.00158   1.87075
   A18        1.86765   0.00014   0.00260  -0.00176   0.00082   1.86847
   A19        2.11095  -0.00013  -0.00278   0.00166  -0.00144   2.10951
   A20        2.03140   0.00049   0.00389  -0.00217   0.00161   2.03301
   A21        2.14074  -0.00034  -0.00110   0.00049  -0.00008   2.14066
   A22        1.81941   0.00052   0.00326  -0.00267   0.00144   1.82085
   A23        1.84356  -0.00026  -0.00395   0.00028  -0.00354   1.84002
   A24        1.93995  -0.00009  -0.00038  -0.00012  -0.00051   1.93945
   A25        1.92284   0.00004   0.00047   0.00015   0.00058   1.92342
   A26        1.94123  -0.00004  -0.00033  -0.00002  -0.00041   1.94083
   A27        1.88618   0.00000  -0.00028   0.00005  -0.00017   1.88601
   A28        1.89005   0.00010   0.00066  -0.00004   0.00065   1.89070
   A29        1.88164   0.00000  -0.00012  -0.00002  -0.00014   1.88150
   A30        1.97123  -0.00002   0.00040   0.00030   0.00070   1.97192
   A31        1.90305   0.00003  -0.00043  -0.00010  -0.00057   1.90248
   A32        1.90808  -0.00007  -0.00049   0.00031  -0.00013   1.90795
   A33        1.90612   0.00004   0.00048  -0.00035   0.00014   1.90626
   A34        1.91396   0.00001   0.00021  -0.00006   0.00015   1.91410
   A35        1.85794   0.00001  -0.00023  -0.00012  -0.00035   1.85759
   A36        2.31708  -0.00023  -0.00125   0.00146   0.00014   2.31723
   A37        2.13789   0.00036   0.00154  -0.00136   0.00027   2.13816
   A38        1.82804  -0.00012  -0.00027  -0.00011  -0.00039   1.82765
   A39        1.91537   0.00003   0.00014   0.00012   0.00028   1.91565
   A40        2.25726  -0.00011  -0.00017  -0.00063  -0.00081   2.25645
   A41        2.11013   0.00008   0.00003   0.00053   0.00054   2.11068
   A42        1.90046   0.00013   0.00015   0.00003   0.00019   1.90065
   A43        2.18853  -0.00003   0.00013  -0.00040  -0.00027   2.18826
   A44        2.19393  -0.00009  -0.00027   0.00030   0.00003   2.19396
   A45        1.91545   0.00003   0.00015   0.00015   0.00024   1.91569
   A46        2.18278  -0.00013  -0.00055  -0.00014  -0.00065   2.18212
   A47        2.18452   0.00011   0.00037  -0.00005   0.00035   2.18487
   A48        1.86543  -0.00006  -0.00016  -0.00021  -0.00033   1.86510
   A49        2.16445   0.00023   0.00057   0.00350   0.00391   2.16836
   A50        2.23369  -0.00013  -0.00220  -0.00128  -0.00319   2.23050
   A51        1.94157  -0.00003  -0.00021   0.00006  -0.00015   1.94142
   A52        1.94327  -0.00008   0.00050  -0.00066  -0.00015   1.94312
   A53        1.92254   0.00010  -0.00028   0.00031   0.00006   1.92260
   A54        1.88983   0.00002  -0.00036  -0.00002  -0.00042   1.88941
   A55        1.87886  -0.00001   0.00014   0.00018   0.00031   1.87917
   A56        1.88562   0.00000   0.00020   0.00016   0.00037   1.88598
   A57        1.96730   0.00035   0.00062  -0.00036   0.00035   1.96765
   A58        1.90679   0.00003   0.00102  -0.00092   0.00006   1.90685
   A59        1.90526  -0.00027  -0.00061   0.00036  -0.00027   1.90499
   A60        1.91230  -0.00014   0.00015  -0.00075  -0.00062   1.91168
   A61        1.91281  -0.00001  -0.00104   0.00161   0.00055   1.91336
   A62        1.85603   0.00001  -0.00020   0.00009  -0.00010   1.85594
   A63        2.30842   0.00048   0.00192  -0.00046   0.00158   2.31000
   A64        2.14836  -0.00045  -0.00271   0.00191  -0.00091   2.14746
   A65        1.82637  -0.00003   0.00073  -0.00138  -0.00065   1.82571
   A66        1.91744   0.00019  -0.00069   0.00171   0.00098   1.91842
   A67        2.24992  -0.00007   0.00035  -0.00092  -0.00054   2.24938
   A68        2.11579  -0.00011   0.00036  -0.00082  -0.00043   2.11536
   A69        1.89923   0.00002  -0.00030   0.00095   0.00067   1.89990
   A70        2.19051  -0.00005   0.00020  -0.00071  -0.00048   2.19003
   A71        2.19339   0.00004   0.00007  -0.00023  -0.00014   2.19325
   A72        1.91552   0.00007   0.00053  -0.00081  -0.00025   1.91527
   A73        2.18597  -0.00014   0.00029   0.00009   0.00041   2.18637
   A74        2.18097   0.00007  -0.00089   0.00105   0.00019   2.18116
   A75        1.86619  -0.00025  -0.00025  -0.00049  -0.00075   1.86545
   A76        2.18951  -0.00011   0.00726  -0.00697   0.00055   2.19005
   A77        2.22304   0.00038  -0.00747   0.00757  -0.00003   2.22301
   A78        1.75871   0.00000  -0.00002  -0.00191  -0.00145   1.75726
   A79        2.13239   0.00075   0.01809  -0.01681   0.00146   2.13384
   A80        2.08101  -0.00095  -0.00571   0.00904   0.00386   2.08487
   A81        2.11058  -0.00067  -0.00282  -0.00071  -0.00334   2.10724
   A82        2.13551   0.00090   0.00098   0.00000   0.00107   2.13657
   A83        2.10831  -0.00038  -0.00051   0.00042  -0.00013   2.10817
   A84        2.03911  -0.00052  -0.00042  -0.00043  -0.00089   2.03822
   A85        2.37186   0.00002  -0.00684   0.00790   0.00105   2.37291
   A86        2.15754  -0.00027  -0.00008   0.00031   0.00031   2.15785
   A87        2.06385   0.00008  -0.00018   0.00033   0.00012   2.06397
   A88        2.06104   0.00019   0.00002  -0.00052  -0.00052   2.06052
   A89        1.98139   0.00006  -0.00037   0.00013  -0.00024   1.98115
   A90        1.90997   0.00007   0.00013  -0.00107  -0.00092   1.90905
   A91        1.89663  -0.00005   0.00059  -0.00134  -0.00077   1.89587
   A92        1.81809  -0.00043  -0.00044   0.00124   0.00079   1.81889
   A93        1.95106   0.00031   0.00045   0.00019   0.00064   1.95170
   A94        1.90426   0.00003  -0.00042   0.00098   0.00055   1.90481
   A95        2.09347   0.00001   0.00011   0.00078   0.00096   2.09443
   A96        2.03789  -0.00024   0.00087  -0.00185  -0.00097   2.03691
   A97        2.14909   0.00026  -0.00032   0.00077   0.00046   2.14954
   A98        2.05590   0.00068   0.00525  -0.00068   0.00446   2.06036
   A99        2.06547   0.00006  -0.00029   0.00073   0.00045   2.06591
   A100       2.15426   0.00016   0.00016   0.00111   0.00128   2.15554
   A101       2.04259  -0.00024  -0.00123   0.00052  -0.00070   2.04189
   A102       1.90888   0.00015   0.00093  -0.00094  -0.00001   1.90886
   A103       1.89545   0.00014  -0.00008   0.00033   0.00025   1.89570
   A104       1.90694  -0.00094  -0.00315   0.00195  -0.00120   1.90574
   A105       1.91078  -0.00004   0.00041  -0.00074  -0.00032   1.91046
   A106       1.93075   0.00017   0.00209  -0.00188   0.00021   1.93095
   A107       1.91067   0.00051  -0.00025   0.00132   0.00108   1.91175
   A108       1.90254  -0.00003   0.00034  -0.00043  -0.00009   1.90245
   A109       1.90740   0.00001  -0.00045   0.00004  -0.00041   1.90698
   A110       1.97631  -0.00002   0.00001   0.00044   0.00046   1.97677
   A111       1.87576   0.00000  -0.00014   0.00028   0.00014   1.87590
   A112       1.89294   0.00005   0.00032  -0.00031   0.00002   1.89296
   A113       1.90624   0.00000  -0.00009  -0.00003  -0.00012   1.90612
   A114       1.74565  -0.00028  -0.00297   0.00189  -0.00087   1.74478
   A115       1.65624   0.00026   0.00003  -0.00111  -0.00122   1.65502
   A116       1.53008   0.00049   0.00289  -0.00122   0.00169   1.53177
   A117       1.63035  -0.00016  -0.00304   0.00168  -0.00139   1.62896
   A118       1.54910  -0.00078   0.00413  -0.00427  -0.00029   1.54881
   A119       1.47101  -0.00004   0.00176  -0.00206  -0.00035   1.47066
   A120       1.51439   0.00212   0.01018   0.00073   0.01084   1.52523
   A121       1.65793   0.00147   0.00691  -0.00428   0.00274   1.66068
   A122       1.42424   0.00020   0.00220   0.00047   0.00285   1.42709
   A123       1.55783  -0.00292  -0.02134   0.00775  -0.01347   1.54436
   A124       1.43628  -0.00038   0.00572  -0.00652  -0.00076   1.43552
   A125       1.69194  -0.00006  -0.00672   0.00631  -0.00033   1.69162
   A126       1.84147  -0.00086  -0.00144  -0.00854  -0.00998   1.83149
   A127       1.92418   0.00084  -0.00382   0.00909   0.00529   1.92947
   A128       1.92171   0.00136  -0.00095   0.00840   0.00746   1.92918
   A129       1.86841   0.00100  -0.00316   0.00965   0.00653   1.87494
   A130       1.88984   0.00061   0.00244   0.00336   0.00582   1.89566
   A131       2.00953  -0.00282   0.00633  -0.02119  -0.01484   1.99470
   A132       1.93839   0.00045   0.00203   0.00566   0.00769   1.94608
   A133       1.91660  -0.00052  -0.00051   0.00365   0.00316   1.91976
   A134       2.06162   0.00090  -0.00101  -0.00159  -0.00261   2.05901
   A135       1.83892  -0.00020  -0.00247  -0.00542  -0.00787   1.83106
   A136       1.83804  -0.00099  -0.00019  -0.00042  -0.00063   1.83741
   A137       1.85558   0.00023   0.00192  -0.00288  -0.00096   1.85462
   A138       2.68725  -0.00153   0.00108  -0.00579  -0.00454   2.68271
   A139       2.10156  -0.00249  -0.00113  -0.00382  -0.00467   2.09689
   A140       2.07693   0.00307   0.00029   0.00304   0.00361   2.08054
   A141       2.10325  -0.00055   0.00150   0.00051   0.00228   2.10552
   A142       2.12758  -0.00027  -0.00664   0.00414  -0.00216   2.12542
   A143       2.07208   0.00044   0.00270  -0.00050   0.00254   2.07462
   A144       2.08350  -0.00018   0.00259  -0.00330  -0.00038   2.08313
   A145       1.92926   0.00011   0.00436  -0.00331   0.00107   1.93033
   A146       1.92958   0.00050   0.00129   0.00439   0.00569   1.93527
   A147       1.97648  -0.00146   0.00258  -0.01393  -0.01135   1.96514
   A148       1.88102  -0.00033  -0.00289   0.00041  -0.00245   1.87857
   A149       1.86801   0.00064   0.00444  -0.00713  -0.00268   1.86534
   A150       1.87566   0.00059  -0.01041   0.02037   0.00995   1.88561
   A151       2.89209   0.00080   0.00404   0.00399   0.00777   2.89986
   A152       3.21666  -0.00032  -0.00121  -0.00017  -0.00122   3.21543
   A153       3.40189  -0.00002  -0.00294   0.00078  -0.00209   3.39980
   A154       3.16042   0.00034  -0.00015   0.00046   0.00031   3.16073
   A155       3.18963  -0.00209  -0.03878  -0.00291  -0.04199   3.14764
   A156       3.31982  -0.00007  -0.00906   0.00817  -0.00096   3.31886
   A157       3.19636   0.00082   0.01193  -0.00900   0.00298   3.19935
   A158       3.21769  -0.00142  -0.01448   0.00351  -0.01079   3.20690
    D1        1.08723   0.00010  -0.00335   0.00915   0.00576   1.09299
    D2       -3.07245   0.00000  -0.00464   0.00862   0.00398  -3.06848
    D3       -1.02164  -0.00007  -0.00516   0.00824   0.00308  -1.01856
    D4       -1.01594   0.00009  -0.00290   0.00926   0.00631  -1.00963
    D5        1.10756  -0.00001  -0.00418   0.00872   0.00453   1.11209
    D6       -3.12481  -0.00008  -0.00470   0.00835   0.00363  -3.12118
    D7       -3.10892   0.00009  -0.00276   0.00897   0.00623  -3.10269
    D8       -0.98542  -0.00001  -0.00404   0.00844   0.00445  -0.98097
    D9        1.06540  -0.00008  -0.00456   0.00806   0.00355   1.06895
   D10       -1.12106  -0.00017  -0.01097   0.00217  -0.00873  -1.12980
   D11        1.01661   0.00006  -0.00935   0.00368  -0.00563   1.01098
   D12        3.07757  -0.00020  -0.00865   0.00235  -0.00622   3.07135
   D13        3.03287  -0.00015  -0.00973   0.00258  -0.00713   3.02574
   D14       -1.11264   0.00007  -0.00811   0.00409  -0.00404  -1.11667
   D15        0.94833  -0.00019  -0.00741   0.00276  -0.00462   0.94370
   D16        0.99564  -0.00005  -0.00883   0.00240  -0.00641   0.98922
   D17        3.13331   0.00017  -0.00721   0.00391  -0.00332   3.13000
   D18       -1.08891  -0.00008  -0.00651   0.00258  -0.00390  -1.09281
   D19       -0.63915  -0.00009  -0.04376   0.03349  -0.01022  -0.64938
   D20        2.48752   0.00086  -0.02947   0.03216   0.00266   2.49018
   D21       -2.80310  -0.00049  -0.04480   0.03192  -0.01282  -2.81592
   D22        0.32358   0.00046  -0.03050   0.03058   0.00007   0.32364
   D23        1.46712  -0.00040  -0.04906   0.03557  -0.01345   1.45367
   D24       -1.68939   0.00055  -0.03477   0.03424  -0.00056  -1.68995
   D25       -3.13612   0.00043  -0.02534   0.01994  -0.00540  -3.14152
   D26        0.02134  -0.00059  -0.04054   0.02138  -0.01911   0.00223
   D27       -3.10570  -0.00166  -0.00517  -0.01718  -0.02212  -3.12782
   D28        0.02069  -0.00068   0.00936  -0.01853  -0.00899   0.01170
   D29       -0.06485   0.00119   0.05674  -0.02345   0.03343  -0.03142
   D30       -0.04013   0.00051   0.01450  -0.00158   0.01289  -0.02725
   D31        2.29501   0.00056   0.03006  -0.02281   0.00737   2.30238
   D32       -1.04171  -0.00006  -0.00151   0.00114  -0.00033  -1.04204
   D33        1.08072   0.00000  -0.00092   0.00083  -0.00009   1.08063
   D34        3.10543  -0.00001  -0.00170   0.00079  -0.00090   3.10453
   D35       -3.13200  -0.00003  -0.00121   0.00105  -0.00017  -3.13217
   D36       -1.00957   0.00003  -0.00063   0.00074   0.00006  -1.00951
   D37        1.01514   0.00002  -0.00140   0.00071  -0.00075   1.01439
   D38        1.06576  -0.00002  -0.00116   0.00099  -0.00012   1.06563
   D39       -3.09500   0.00003  -0.00057   0.00068   0.00011  -3.09489
   D40       -1.07029   0.00002  -0.00135   0.00065  -0.00069  -1.07098
   D41       -0.07863   0.00008  -0.00044   0.00045  -0.00005  -0.07868
   D42        3.04003   0.00016   0.00104   0.00013   0.00109   3.04112
   D43       -2.19932   0.00002  -0.00051   0.00063   0.00011  -2.19921
   D44        0.91934   0.00010   0.00097   0.00031   0.00126   0.92059
   D45        2.05413  -0.00001  -0.00063   0.00101   0.00037   2.05450
   D46       -1.11039   0.00007   0.00084   0.00069   0.00151  -1.10889
   D47        3.11842   0.00014   0.00148  -0.00237  -0.00096   3.11745
   D48        0.00852   0.00000   0.00174  -0.00310  -0.00139   0.00713
   D49       -0.00318   0.00006   0.00017  -0.00207  -0.00196  -0.00514
   D50       -3.11308  -0.00008   0.00043  -0.00281  -0.00239  -3.11547
   D51       -3.11794  -0.00016  -0.00212   0.00280   0.00075  -3.11719
   D52        0.00014  -0.00004  -0.00107  -0.00018  -0.00123  -0.00110
   D53        0.00624  -0.00010  -0.00102   0.00258   0.00162   0.00786
   D54        3.12432   0.00002   0.00003  -0.00039  -0.00036   3.12396
   D55       -0.00107   0.00000   0.00074   0.00081   0.00161   0.00053
   D56       -2.94567  -0.00015   0.00909  -0.00891   0.00017  -2.94550
   D57        3.11195   0.00012   0.00051   0.00145   0.00197   3.11392
   D58        0.16735  -0.00003   0.00886  -0.00827   0.00053   0.16788
   D59       -0.00725   0.00011   0.00154  -0.00220  -0.00069  -0.00793
   D60        3.10387   0.00010   0.00080  -0.00353  -0.00281   3.10106
   D61       -3.12523  -0.00001   0.00048   0.00080   0.00131  -3.12393
   D62       -0.01412  -0.00002  -0.00026  -0.00054  -0.00081  -0.01493
   D63        0.00509  -0.00007  -0.00139   0.00086  -0.00055   0.00454
   D64        2.93937   0.00015  -0.00962   0.01181   0.00204   2.94141
   D65       -3.10599  -0.00005  -0.00063   0.00220   0.00160  -3.10439
   D66       -0.17170   0.00016  -0.00886   0.01315   0.00418  -0.16752
   D67       -2.03627  -0.00025   0.01140  -0.00964   0.00169  -2.03458
   D68        1.05055  -0.00107  -0.00053  -0.00064  -0.00129   1.04926
   D69        2.70537   0.00044   0.00660  -0.00500   0.00164   2.70701
   D70       -0.51232   0.00186   0.02109  -0.00851   0.01243  -0.49989
   D71        1.34523  -0.00046   0.02114  -0.02179  -0.00065   1.34458
   D72       -1.85114  -0.00128   0.00921  -0.01279  -0.00363  -1.85477
   D73       -0.19631   0.00023   0.01634  -0.01715  -0.00070  -0.19701
   D74        2.86918   0.00165   0.03083  -0.02066   0.01009   2.87927
   D75       -1.06258   0.00004   0.00252  -0.00403  -0.00150  -1.06407
   D76        3.09028  -0.00004   0.00117  -0.00217  -0.00099   3.08929
   D77        1.06732   0.00008   0.00118  -0.00196  -0.00075   1.06657
   D78        1.04710  -0.00001   0.00226  -0.00446  -0.00223   1.04487
   D79       -1.08323  -0.00009   0.00091  -0.00261  -0.00173  -1.08496
   D80       -3.10618   0.00003   0.00092  -0.00240  -0.00149  -3.10767
   D81        3.13863   0.00001   0.00265  -0.00449  -0.00183   3.13680
   D82        1.00830  -0.00007   0.00131  -0.00263  -0.00132   1.00697
   D83       -1.01465   0.00005   0.00131  -0.00242  -0.00109  -1.01574
   D84        0.21830  -0.00022   0.01955  -0.02042  -0.00085   0.21746
   D85       -2.93374  -0.00023   0.01328  -0.01058   0.00270  -2.93104
   D86        2.34553  -0.00004   0.02139  -0.02238  -0.00097   2.34456
   D87       -0.80652  -0.00005   0.01511  -0.01254   0.00258  -0.80394
   D88       -1.90733  -0.00011   0.02065  -0.02178  -0.00113  -1.90846
   D89        1.22381  -0.00012   0.01437  -0.01194   0.00242   1.22623
   D90        3.13804  -0.00041  -0.00823   0.00706  -0.00115   3.13689
   D91       -0.01291  -0.00004  -0.00261   0.00252  -0.00005  -0.01297
   D92        0.00550  -0.00040  -0.00276  -0.00147  -0.00422   0.00128
   D93        3.13773  -0.00003   0.00286  -0.00601  -0.00312   3.13461
   D94       -3.14106   0.00041   0.00960  -0.01016  -0.00055   3.14158
   D95        0.01075  -0.00002   0.00271  -0.01110  -0.00836   0.00239
   D96       -0.00746   0.00041   0.00483  -0.00264   0.00218  -0.00529
   D97       -3.13884  -0.00002  -0.00206  -0.00357  -0.00564   3.13871
   D98       -0.00151   0.00024  -0.00034   0.00512   0.00478   0.00326
   D99        3.04493   0.00048  -0.00456   0.00678   0.00234   3.04727
   D100      -3.13458  -0.00009  -0.00546   0.00926   0.00378  -3.13081
   D101      -0.08814   0.00014  -0.00968   0.01092   0.00134  -0.08680
   D102       0.00691  -0.00027  -0.00531   0.00602   0.00073   0.00764
   D103      -3.09510  -0.00038  -0.00722  -0.00304  -0.01021  -3.10531
   D104       3.13826   0.00015   0.00160   0.00696   0.00856  -3.13637
   D105       0.03625   0.00005  -0.00031  -0.00211  -0.00238   0.03387
   D106      -0.00332   0.00002   0.00346  -0.00676  -0.00331  -0.00663
   D107      -3.04738  -0.00019   0.00646  -0.00742  -0.00085  -3.04823
   D108       3.09882   0.00012   0.00536   0.00225   0.00760   3.10642
   D109       0.05477  -0.00008   0.00837   0.00159   0.01006   0.06482
   D110       0.49286  -0.00038  -0.04245   0.02888  -0.01357   0.47928
   D111       2.01846  -0.00001  -0.03873   0.02682  -0.01188   2.00658
   D112      -2.82696  -0.00031  -0.03339   0.02071  -0.01261  -2.83958
   D113      -1.12852  -0.00060  -0.04116   0.02713  -0.01409  -1.14261
   D114      -2.76335  -0.00013  -0.04674   0.03020  -0.01654  -2.77989
   D115      -1.23775   0.00024  -0.04302   0.02815  -0.01485  -1.25260
   D116       0.20001  -0.00006  -0.03769   0.02204  -0.01558   0.18443
   D117       1.89846  -0.00035  -0.04545   0.02846  -0.01706   1.88140
   D118       0.02618   0.00033  -0.01372   0.01440   0.00069   0.02688
   D119      -2.32980   0.00106  -0.02328   0.01813  -0.00480  -2.33460
   D120      -0.00980   0.00021   0.00508  -0.00851  -0.00342  -0.01323
   D121      -1.54706  -0.00044   0.00162  -0.00684  -0.00525  -1.55231
   D122      -2.96833   0.00017  -0.00335  -0.00096  -0.00435  -2.97268
   D123       1.61966  -0.00020   0.00042  -0.00616  -0.00593   1.61373
   D124      -2.23040   0.00047  -0.01124   0.00354  -0.00745  -2.23785
   D125       2.51553  -0.00017  -0.01470   0.00521  -0.00927   2.50626
   D126       1.09426   0.00043  -0.01967   0.01110  -0.00837   1.08589
   D127      -0.60094   0.00006  -0.01590   0.00590  -0.00995  -0.61089
   D128       0.76705  -0.00030   0.00458  -0.00252   0.00198   0.76904
   D129      -2.39996   0.00003   0.00741  -0.00330   0.00405  -2.39590
   D130       0.08744   0.00040   0.00649  -0.00564   0.00084   0.08828
   D131      -3.09662   0.00039   0.00040  -0.00215  -0.00174  -3.09836
   D132      -3.02968   0.00008   0.00377  -0.00491  -0.00116  -3.03085
   D133       0.06944   0.00007  -0.00232  -0.00142  -0.00374   0.06570
   D134      -1.15234  -0.00016  -0.00077  -0.00194  -0.00272  -1.15506
   D135       0.89306  -0.00018  -0.00099  -0.00183  -0.00283   0.89023
   D136       3.02219  -0.00019  -0.00143  -0.00153  -0.00298   3.01921
   D137       1.96519   0.00017   0.00192  -0.00267  -0.00074   1.96446
   D138      -2.27259   0.00016   0.00169  -0.00256  -0.00085  -2.27344
   D139      -0.14346   0.00015   0.00125  -0.00226  -0.00100  -0.14446
   D140      -3.11837  -0.00016  -0.01350   0.00827  -0.00492  -3.12329
   D141       1.41808   0.00010  -0.01030   0.00615  -0.00401   1.41407
   D142      -1.46531   0.00009  -0.01341   0.00720  -0.00609  -1.47140
   D143      -0.05494   0.00003  -0.01151   0.00760  -0.00370  -0.05864
   D144       0.21610  -0.00129   0.10368  -0.20654  -0.10389   0.11221
   D145      -1.40576   0.00046  -0.00267   0.00581   0.00315  -1.40261
   D146       0.61696   0.00000  -0.00336   0.00673   0.00339   0.62035
   D147       2.69478   0.00005  -0.00344   0.00650   0.00307   2.69785
   D148       1.77824   0.00047   0.00341   0.00230   0.00571   1.78395
   D149      -2.48223   0.00001   0.00272   0.00323   0.00595  -2.47628
   D150      -0.40441   0.00006   0.00264   0.00299   0.00563  -0.39877
   D151       0.73715  -0.00038  -0.00434   0.00329  -0.00101   0.73614
   D152      -2.48145  -0.00009   0.00636  -0.00087   0.00551  -2.47593
   D153      -1.33905  -0.00022  -0.00402   0.00372  -0.00028  -1.33933
   D154       1.72554   0.00007   0.00668  -0.00043   0.00625   1.73178
   D155       2.89030  -0.00016  -0.00348   0.00175  -0.00171   2.88859
   D156      -0.32830   0.00014   0.00722  -0.00241   0.00481  -0.32349
   D157       0.94566   0.00040   0.00202  -0.00257  -0.00054   0.94512
   D158      -2.11381   0.00011  -0.00943   0.00198  -0.00744  -2.12126
   D159       0.00595  -0.00020  -0.01090   0.00448  -0.00640  -0.00045
   D160      -2.91079  -0.00005  -0.00371  -0.00814  -0.01185  -2.92264
   D161       3.06785   0.00010   0.00020   0.00018   0.00037   3.06822
   D162       0.15111   0.00024   0.00738  -0.01245  -0.00508   0.14603
   D163      -2.79009   0.00093   0.00250   0.00059   0.00317  -2.78692
   D164       0.45200   0.00172   0.01180  -0.00619   0.00550   0.45750
   D165      -1.22776   0.00019   0.00595  -0.00282   0.00301  -1.22475
   D166       1.99162  -0.00121  -0.00864   0.00081  -0.00780   1.98381
   D167      -2.58386  -0.00015   0.01523  -0.00645   0.00877  -2.57509
   D168      -0.49949  -0.00003   0.01622  -0.00770   0.00852  -0.49096
   D169       1.58362   0.00013   0.01406  -0.00478   0.00927   1.59289
   D170       0.77986  -0.00004   0.02221  -0.01895   0.00326   0.78312
   D171       2.86423   0.00008   0.02320  -0.02019   0.00301   2.86724
   D172      -1.33585   0.00024   0.02103  -0.01727   0.00376  -1.33208
   D173      -2.97933  -0.00022   0.12598  -0.22259  -0.09670  -3.07603
   D174      -1.23650  -0.00039   0.12352  -0.22074  -0.09697  -1.33347
   D175       1.64824  -0.00032   0.12684  -0.22192  -0.09473   1.55351
   D176       0.22669  -0.00015   0.12675  -0.22316  -0.09592   0.13078
   D177       1.23276  -0.00021  -0.00909   0.00497  -0.00411   1.22865
   D178      -3.02348  -0.00050  -0.01115   0.00389  -0.00726  -3.03074
   D179      -0.89272   0.00005  -0.00974   0.00188  -0.00786  -0.90058
   D180      -0.76185  -0.00017  -0.00380   0.00522   0.00144  -0.76041
   D181       1.26510  -0.00046  -0.00586   0.00415  -0.00172   1.26338
   D182      -2.88733   0.00009  -0.00445   0.00213  -0.00232  -2.88964
   D183      -2.86358   0.00012  -0.00861   0.00734  -0.00126  -2.86484
   D184      -0.83663  -0.00017  -0.01066   0.00626  -0.00442  -0.84104
   D185       1.29413   0.00038  -0.00925   0.00425  -0.00501   1.28912
   D186      -3.04666   0.00001  -0.17998   0.12293  -0.05705  -3.10371
   D187      -0.96530  -0.00001  -0.17988   0.12413  -0.05576  -1.02106
   D188       1.14065   0.00010  -0.19066   0.14394  -0.04673   1.09392
   D189      -1.04155   0.00005  -0.18083   0.11912  -0.06169  -1.10324
   D190       1.03980   0.00004  -0.18073   0.12032  -0.06040   0.97940
   D191      -3.13743   0.00015  -0.19151   0.14013  -0.05137   3.09439
   D192       1.04839  -0.00006  -0.17895   0.12018  -0.05877   0.98962
   D193       3.12975  -0.00007  -0.17884   0.12138  -0.05748   3.07227
   D194      -1.04749   0.00004  -0.18963   0.14119  -0.04845  -1.09593
   D195      -3.09288   0.00076  -0.10483   0.19278   0.08801  -3.00487
   D196       0.10636  -0.00006  -0.14425   0.19802   0.05373   0.16009
   D197       1.01446   0.00035  -0.10662   0.18669   0.08012   1.09458
   D198      -2.06948  -0.00048  -0.14604   0.19193   0.04584  -2.02364
   D199      -0.93142   0.00089  -0.10458   0.19412   0.08958  -0.84185
   D200       2.26782   0.00007  -0.14400   0.19935   0.05530   2.32312
   D201      -2.09611  -0.00046  -0.02865  -0.01911  -0.04763  -2.14374
   D202       0.98695   0.00050   0.01165  -0.02434  -0.01282   0.97414
   D203      -0.05139   0.00021   0.01029  -0.00270   0.00758  -0.04380
   D204       3.09828   0.00036   0.04416  -0.05183  -0.00768   3.09060
   D205      -3.13527  -0.00055  -0.02932   0.00269  -0.02663   3.12128
   D206       0.01439  -0.00040   0.00455  -0.04644  -0.04189  -0.02750
         Item               Value     Threshold  Converged?
 Maximum Force            0.003075     0.000450     NO 
 RMS     Force            0.000550     0.000300     NO 
 Maximum Displacement     0.556019     0.001800     NO 
 RMS     Displacement     0.085816     0.001200     NO 
 Predicted change in Energy=-7.322938D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.654082   -0.959195    0.057398
      2          6           0        6.081449    0.408004   -0.519005
      3          6           0        5.192396    1.573365   -0.030492
      4          6           0        3.743636    1.463828   -0.509946
      5          8           0        3.471154    1.020097   -1.676269
      6          8           0        2.801406    1.851048    0.350872
      7          6           0        2.440188   -3.924619   -3.198404
      8          6           0        1.108411   -3.668288   -3.934103
      9          6           0        0.237852   -2.655481   -3.238426
     10          6           0        0.361559   -1.974812   -2.037490
     11          7           0       -0.965001   -2.183582   -3.794374
     12          6           0       -1.512169   -1.252701   -2.945837
     13          7           0       -0.730563   -1.107488   -1.868502
     14          6           0       -4.109432   -4.317931    1.835845
     15          6           0       -4.742512   -2.969720    2.239563
     16          6           0       -3.946502   -1.785671    1.758332
     17          6           0       -2.901558   -1.667356    0.853379
     18          7           0       -4.179763   -0.472827    2.204172
     19          6           0       -3.291081    0.373816    1.579661
     20          7           0       -2.507822   -0.324986    0.750949
     21          1           0        4.639484   -1.214294   -0.275341
     22          1           0        5.669024   -0.947169    1.157428
     23          1           0        6.329686   -1.756788   -0.278340
     24          1           0        7.124539    0.614404   -0.239264
     25          1           0        6.036142    0.369949   -1.614207
     26          1           0        5.195294    1.645812    1.064063
     27          1           0        5.592242    2.522750   -0.417897
     28          1           0        3.027259   -3.002910   -3.111514
     29          1           0        3.040216   -4.659071   -3.746941
     30          1           0        2.266572   -4.319542   -2.189532
     31          1           0        1.324453   -3.319792   -4.955252
     32          1           0        0.561359   -4.617819   -4.038341
     33          1           0        1.150210   -2.020533   -1.306185
     34          1           0       -1.349611   -2.468040   -4.686263
     35          1           0       -2.417005   -0.699686   -3.135328
     36          1           0       -4.046761   -4.416654    0.745246
     37          1           0       -3.099172   -4.423865    2.248968
     38          1           0       -4.718277   -5.148092    2.210413
     39          1           0       -4.838843   -2.927602    3.334978
     40          1           0       -5.765129   -2.916080    1.836600
     41          1           0       -2.409395   -2.438067    0.284587
     42          1           0       -4.884756   -0.197107    2.876244
     43          1           0       -3.216620    1.434711    1.751998
     44          8           0        0.802363    1.397358   -1.014531
     45          1           0        1.335658    1.093823   -1.785230
     46          1           0        1.595110    1.640545   -0.302800
     47          6           0       -2.928137    2.593316   -1.661553
     48          8           0       -2.288283    1.498487   -1.714540
     49          7           0       -2.352764    3.757632   -1.240678
     50          6           0       -0.928636    3.888406   -0.913357
     51          6           0       -0.572655    3.373555    0.488216
     52          8           0       -1.083137    2.283883    0.917190
     53          7           0        0.348876    4.078023    1.176920
     54          1           0       -0.339516    3.255943   -1.590617
     55          1           0       -0.632888    4.933789   -1.050292
     56          1           0       -2.932160    4.586928   -1.187012
     57          1           0        0.753643    4.899500    0.739548
     58          6           0        0.998843    3.585194    2.408339
     59          1           0        1.216013    4.431315    3.067757
     60          1           0        0.315914    2.897467    2.911750
     61          1           0        1.921851    3.055979    2.141826
     62          6           0       -4.379535    2.666884   -2.099187
     63          1           0       -4.436982    2.480423   -3.178121
     64          1           0       -4.948169    1.877103   -1.598303
     65          1           0       -4.845803    3.634888   -1.889416
     66         30           0       -0.842252    0.395281   -0.372888
     67          6           0        3.171242   -1.436493    3.495519
     68          1           0        2.837615   -0.759537    4.296973
     69          1           0        4.250106   -1.259388    3.406686
     70          6           0        2.525768   -1.042581    2.149815
     71          1           0        2.935360   -0.096135    1.768054
     72          1           0        2.773468   -1.787735    1.382192
     73          8           0        0.427889   -0.696159    0.997186
     74          6           0        1.016880   -0.872239    2.106098
     75          7           0        0.310572   -0.883744    3.275441
     76          1           0        0.759235   -1.039576    4.165753
     77          1           0       -0.688409   -0.725227    3.244366
     78          6           0        2.945046   -2.910782    3.901830
     79          1           0        3.312143   -3.586733    3.120885
     80          1           0        3.483686   -3.148317    4.826850
     81          1           0        1.884088   -3.147911    4.055750
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0961001      0.0738744      0.0682993
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4777.2523612607 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32900 LenP2D=  118357.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999833    0.015685   -0.003408   -0.008694 Ang=   2.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97756418     A.U. after   12 cycles
            NFock= 12  Conv=0.51D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32900 LenP2D=  118357.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000077254    0.000033774   -0.000068078
      3        6          -0.000227619   -0.000134722    0.000392865
      4        6          -0.000161982   -0.000659226   -0.000170830
      5        8           0.000043615    0.000338979   -0.000268593
      6        8           0.000549904   -0.000234690    0.000057950
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000032082   -0.000040124   -0.000051328
      9        6           0.000269259   -0.000078430    0.000170986
     10        6           0.000042886    0.000030591   -0.000020162
     11        7          -0.000220235    0.000163530   -0.000045212
     12        6           0.000113679   -0.000073628   -0.000063132
     13        7          -0.000616946   -0.000038068    0.000002470
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000032964    0.000230959   -0.000061829
     16        6          -0.000300169    0.000299634    0.000628440
     17        6          -0.000020636    0.000180242    0.000435373
     18        7          -0.000105696    0.000246128   -0.000569546
     19        6           0.000591421   -0.000316800    0.000246465
     20        7          -0.000443989   -0.000276527   -0.000499154
     21        1          -0.000281504    0.000051578    0.000051351
     22        1          -0.000142290   -0.000077773   -0.000008543
     23        1           0.000004803    0.000069650   -0.000032178
     24        1          -0.000029481    0.000133428   -0.000020157
     25        1           0.000113868    0.000003532   -0.000052073
     26        1          -0.000002044    0.000094119   -0.000007246
     27        1          -0.000163446    0.000145030   -0.000078242
     28        1          -0.000062787    0.000062686    0.000027943
     29        1           0.000034643   -0.000010367    0.000048529
     30        1           0.000007268   -0.000019753    0.000017333
     31        1          -0.000028949    0.000049074    0.000038690
     32        1           0.000015181   -0.000017395   -0.000028601
     33        1           0.000070812   -0.000012789   -0.000038163
     34        1           0.000051334    0.000009321    0.000020775
     35        1           0.000059932   -0.000037786   -0.000008871
     36        1           0.000011876   -0.000007838    0.000018503
     37        1           0.000019098    0.000074837   -0.000041320
     38        1          -0.000012973   -0.000078649    0.000019340
     39        1          -0.000030948   -0.000016233    0.000023529
     40        1           0.000046869   -0.000016746   -0.000065428
     41        1          -0.000068153   -0.000044972   -0.000044780
     42        1           0.000027071   -0.000029453   -0.000023403
     43        1           0.000169594    0.000018824    0.000012201
     44        8           0.000335571   -0.000018969    0.000111436
     45        1           0.000093669   -0.000513307    0.000080171
     46        1          -0.000874492    0.000447571   -0.000742498
     47        6          -0.000244568    0.000050892    0.000481494
     48        8          -0.000059697    0.000183213   -0.000371210
     49        7           0.000663494    0.000234024   -0.000223754
     50        6          -0.000061972    0.000224219    0.000257922
     51        6          -0.000470546   -0.000163783    0.000366429
     52        8           0.000144025    0.000436609   -0.000522256
     53        7           0.000091528    0.000026673   -0.000283434
     54        1          -0.000081668    0.000119075   -0.000283321
     55        1          -0.000069045   -0.000057124   -0.000036669
     56        1           0.000122248   -0.000055230    0.000010786
     57        1           0.000010543   -0.000136574   -0.000030327
     58        6           0.000086305   -0.000002812    0.000383650
     59        1          -0.000028945   -0.000008912   -0.000000813
     60        1          -0.000029513   -0.000031654   -0.000034275
     61        1          -0.000062899   -0.000089930    0.000242300
     62        6           0.000040187    0.000050994    0.000005142
     63        1           0.000018602   -0.000028793    0.000001931
     64        1           0.000030908   -0.000045078    0.000008666
     65        1          -0.000043129   -0.000011009   -0.000049418
     66       30           0.000888441   -0.000803911   -0.000057206
     67        6          -0.000453671   -0.000298459    0.000423104
     68        1          -0.000067770    0.000566263   -0.000619261
     69        1          -0.000494485   -0.000400437    0.000244944
     70        6          -0.000388608   -0.001615109    0.000113199
     71        1           0.001162384    0.001317295   -0.000745573
     72        1          -0.000208072   -0.000105131   -0.000254883
     73        8           0.000754510   -0.000379064    0.001773047
     74        6           0.000472162    0.000307518   -0.002708779
     75        7          -0.001288753    0.000840973    0.003107403
     76        1          -0.000418948    0.000305426   -0.000634125
     77        1           0.000819092   -0.000079610   -0.000013196
     78        6           0.000448623    0.000135360    0.000074534
     79        1          -0.001214528   -0.000437988    0.000599972
     80        1           0.000467448   -0.000036728   -0.000317408
     81        1           0.000483795    0.000288257   -0.000509093
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003107403 RMS     0.000437569

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003953795 RMS     0.000359917
 Search for a local minimum.
 Step number  15 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15
 DE= -5.41D-04 DEPred=-7.32D-04 R= 7.38D-01
 TightC=F SS=  1.41D+00  RLast= 3.49D-01 DXNew= 5.0454D+00 1.0482D+00
 Trust test= 7.38D-01 RLast= 3.49D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00075   0.00160   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00260   0.00311   0.00386   0.00434
     Eigenvalues ---    0.00546   0.00547   0.00668   0.00696   0.00724
     Eigenvalues ---    0.00760   0.00776   0.00832   0.01008   0.01077
     Eigenvalues ---    0.01212   0.01228   0.01316   0.01347   0.01366
     Eigenvalues ---    0.01386   0.01502   0.01550   0.01575   0.01811
     Eigenvalues ---    0.01827   0.01883   0.01917   0.01954   0.01985
     Eigenvalues ---    0.02107   0.02120   0.02234   0.02250   0.02268
     Eigenvalues ---    0.02280   0.02608   0.02658   0.02846   0.02937
     Eigenvalues ---    0.03142   0.03322   0.03462   0.03569   0.03725
     Eigenvalues ---    0.03828   0.04024   0.04106   0.04578   0.04656
     Eigenvalues ---    0.04795   0.05113   0.05172   0.05226   0.05371
     Eigenvalues ---    0.05395   0.05407   0.05416   0.05428   0.05472
     Eigenvalues ---    0.05495   0.05519   0.05526   0.05527   0.05781
     Eigenvalues ---    0.06672   0.06905   0.06987   0.07159   0.07481
     Eigenvalues ---    0.07508   0.07554   0.07658   0.07873   0.08070
     Eigenvalues ---    0.08307   0.08534   0.08625   0.09070   0.09394
     Eigenvalues ---    0.09428   0.09440   0.09704   0.09723   0.10011
     Eigenvalues ---    0.10116   0.10685   0.10876   0.12107   0.12429
     Eigenvalues ---    0.12500   0.12792   0.12862   0.13022   0.13239
     Eigenvalues ---    0.13345   0.13759   0.14250   0.14728   0.14769
     Eigenvalues ---    0.15300   0.15598   0.15769   0.15827   0.15971
     Eigenvalues ---    0.15983   0.15988   0.15990   0.15992   0.15993
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16014   0.16026
     Eigenvalues ---    0.16088   0.16126   0.16497   0.16677   0.19642
     Eigenvalues ---    0.20071   0.20563   0.21397   0.21723   0.21779
     Eigenvalues ---    0.21861   0.22031   0.22368   0.22416   0.22739
     Eigenvalues ---    0.22829   0.23341   0.23496   0.23622   0.23705
     Eigenvalues ---    0.24517   0.24735   0.24880   0.24980   0.25002
     Eigenvalues ---    0.26381   0.27555   0.27732   0.28015   0.28101
     Eigenvalues ---    0.28201   0.28262   0.28375   0.28818   0.29578
     Eigenvalues ---    0.30704   0.31214   0.31608   0.32169   0.33281
     Eigenvalues ---    0.33582   0.33630   0.33667   0.33674   0.33751
     Eigenvalues ---    0.33757   0.33768   0.33856   0.33909   0.33987
     Eigenvalues ---    0.34008   0.34029   0.34044   0.34056   0.34069
     Eigenvalues ---    0.34094   0.34119   0.34146   0.34167   0.34168
     Eigenvalues ---    0.34271   0.34286   0.34290   0.34301   0.34388
     Eigenvalues ---    0.34629   0.34718   0.35218   0.36237   0.36303
     Eigenvalues ---    0.36318   0.36350   0.36860   0.37101   0.37190
     Eigenvalues ---    0.37227   0.37247   0.37280   0.37506   0.39172
     Eigenvalues ---    0.39547   0.40121   0.42381   0.42630   0.45160
     Eigenvalues ---    0.45242   0.45471   0.45582   0.45603   0.45622
     Eigenvalues ---    0.47743   0.48666   0.48799   0.49078   0.49266
     Eigenvalues ---    0.49396   0.54880   0.55358   0.55736   0.56740
     Eigenvalues ---    0.70848   0.71542   0.73785   0.759281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-1.84735201D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.79740   -0.21512    0.34038   -0.12953    0.20687
 Iteration  1 RMS(Cart)=  0.15178481 RMS(Int)=  0.01134189
 Iteration  2 RMS(Cart)=  0.04610651 RMS(Int)=  0.00077560
 Iteration  3 RMS(Cart)=  0.00156842 RMS(Int)=  0.00004197
 Iteration  4 RMS(Cart)=  0.00000134 RMS(Int)=  0.00004196
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004196
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00022   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00014   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00017   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00012   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00003   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00007   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91785  -0.00007  -0.00050   0.00102   0.00053   2.91837
    R2        2.07457  -0.00025   0.00007  -0.00110  -0.00105   2.07353
    R3        2.07907  -0.00001  -0.00002  -0.00001   0.00002   2.07909
    R4        2.07467  -0.00006  -0.00009  -0.00013  -0.00024   2.07443
    R5        2.91969  -0.00003  -0.00015  -0.00093  -0.00105   2.91864
    R6        2.07775   0.00006   0.00005   0.00006   0.00012   2.07786
    R7        2.07265  -0.00006  -0.00006  -0.00018  -0.00024   2.07241
    R8        2.89121   0.00027   0.00032   0.00035   0.00066   2.89187
    R9        2.07294   0.00002   0.00000   0.00012   0.00011   2.07306
   R10        2.07981   0.00016   0.00016   0.00021   0.00036   2.08017
   R11        2.41372  -0.00032  -0.00062   0.00077   0.00012   2.41383
   R12        2.52032   0.00045   0.00060  -0.00077  -0.00012   2.52020
   R13        4.04315   0.00001   0.00305   0.00091   0.00392   4.04707
   R14        2.62308  -0.00008   0.00252  -0.00875  -0.00621   2.61687
   R15        2.91569   0.00004  -0.00018   0.00021   0.00006   2.91574
   R16        2.07160   0.00009   0.00004   0.00009   0.00011   2.07171
   R17        2.07039   0.00001   0.00003  -0.00002   0.00008   2.07046
   R18        2.07348  -0.00001  -0.00012   0.00022   0.00005   2.07353
   R19        2.84566   0.00012   0.00012   0.00035   0.00041   2.84607
   R20        2.07944   0.00005   0.00005   0.00001   0.00006   2.07950
   R21        2.08019   0.00002   0.00000  -0.00001  -0.00001   2.08019
   R22        2.61907   0.00025   0.00048   0.00040   0.00077   2.61984
   R23        2.65815  -0.00013  -0.00055   0.00058   0.00005   2.65821
   R24        2.65474   0.00000   0.00022   0.00026   0.00040   2.65514
   R25        2.03430  -0.00002   0.00009  -0.00039  -0.00030   2.03400
   R26        2.59516  -0.00015  -0.00022  -0.00044  -0.00061   2.59454
   R27        1.91256   0.00003   0.00002   0.00002   0.00004   1.91260
   R28        2.53015  -0.00001  -0.00017   0.00029   0.00013   2.53028
   R29        2.03570   0.00002   0.00001   0.00012   0.00012   2.03582
   R30        4.01212   0.00011  -0.00223   0.00504   0.00274   4.01486
   R31        2.91622   0.00007   0.00017  -0.00005   0.00017   2.91639
   R32        2.07275   0.00002  -0.00006   0.00012   0.00003   2.07277
   R33        2.07226   0.00000   0.00008  -0.00032  -0.00024   2.07202
   R34        2.07023   0.00004  -0.00003   0.00024   0.00022   2.07045
   R35        2.84540  -0.00005   0.00024  -0.00098  -0.00075   2.84465
   R36        2.07955  -0.00003  -0.00008   0.00005  -0.00004   2.07951
   R37        2.07956   0.00001  -0.00010   0.00032   0.00022   2.07978
   R38        2.62178  -0.00017   0.00039  -0.00237  -0.00202   2.61976
   R39        2.65689  -0.00006   0.00015  -0.00049  -0.00032   2.65658
   R40        2.65066  -0.00050   0.00003  -0.00138  -0.00138   2.64928
   R41        2.03507   0.00005   0.00018  -0.00039  -0.00021   2.03486
   R42        2.60246  -0.00030  -0.00065   0.00138   0.00075   2.60321
   R43        1.91294   0.00002   0.00000  -0.00002  -0.00002   1.91292
   R44        2.52728   0.00033   0.00002   0.00031   0.00032   2.52760
   R45        2.03595   0.00000  -0.00008   0.00005  -0.00004   2.03591
   R46        4.03354  -0.00022  -0.00003  -0.00300  -0.00306   4.03049
   R47        1.86166   0.00018   0.00014   0.00024   0.00039   1.86205
   R48        2.06504   0.00110   0.00056   0.00287   0.00345   2.06848
   R49        3.83601   0.00002   0.00500  -0.01198  -0.00698   3.82903
   R50        2.39844   0.00034   0.00058  -0.00088  -0.00029   2.39815
   R51        2.57989   0.00006  -0.00036   0.00023  -0.00012   2.57977
   R52        2.86809   0.00003   0.00004  -0.00005   0.00000   2.86808
   R53        4.27099   0.00020   0.00302  -0.00133   0.00170   4.27268
   R54        2.77242   0.00035   0.00062  -0.00169  -0.00107   2.77135
   R55        1.91443   0.00002   0.00000   0.00010   0.00010   1.91453
   R56        2.90071   0.00000  -0.00035   0.00040   0.00004   2.90075
   R57        2.07505  -0.00018  -0.00030  -0.00003  -0.00033   2.07472
   R58        2.06927  -0.00004  -0.00012   0.00020   0.00008   2.06935
   R59        2.41412   0.00020   0.00049  -0.00054  -0.00006   2.41406
   R60        2.54925  -0.00032  -0.00053   0.00072   0.00018   2.54943
   R61        4.34602   0.00020  -0.00174   0.02274   0.02101   4.36702
   R62        1.91782  -0.00012  -0.00011  -0.00004  -0.00015   1.91767
   R63        2.79125  -0.00049  -0.00041  -0.00038  -0.00079   2.79046
   R64        2.06829   0.00000  -0.00004   0.00017   0.00013   2.06842
   R65        2.06386   0.00001   0.00007  -0.00007   0.00000   2.06386
   R66        2.07271   0.00013   0.00001  -0.00003  -0.00002   2.07269
   R67        2.07196   0.00001  -0.00004   0.00005   0.00001   2.07197
   R68        2.06835   0.00004   0.00005   0.00002   0.00007   2.06842
   R69        2.06875  -0.00002  -0.00004   0.00005   0.00001   2.06876
   R70        4.08880  -0.00062   0.00030  -0.01244  -0.01214   4.07666
   R71        2.08033   0.00077  -0.00095   0.00491   0.00396   2.08429
   R72        2.07285   0.00045   0.00053  -0.00083  -0.00029   2.07256
   R73        2.91699   0.00040   0.00096  -0.00494  -0.00398   2.91302
   R74        2.92131   0.00014   0.00274  -0.00781  -0.00507   2.91625
   R75        2.07807   0.00022   0.00001   0.00060   0.00061   2.07868
   R76        2.07514  -0.00002   0.00103  -0.00254  -0.00151   2.07363
   R77        2.87069   0.00049   0.00011   0.00404   0.00415   2.87484
   R78        2.39601   0.00135   0.00206  -0.00116   0.00090   2.39691
   R79        2.58165  -0.00236  -0.00269   0.00321   0.00051   2.58217
   R80        1.90688   0.00072   0.00046  -0.00074  -0.00028   1.90660
   R81        1.91232   0.00078   0.00039  -0.00015   0.00024   1.91256
   R82        2.07142   0.00111   0.00072   0.00091   0.00163   2.07306
   R83        2.07200   0.00011  -0.00030   0.00006  -0.00024   2.07177
   R84        2.07488   0.00047   0.00152  -0.00319  -0.00166   2.07321
    A1        1.92667  -0.00010   0.00016  -0.00088  -0.00072   1.92595
    A2        1.93886   0.00007   0.00046  -0.00042   0.00002   1.93888
    A3        1.93777  -0.00005  -0.00028   0.00013  -0.00013   1.93764
    A4        1.89456   0.00011   0.00018   0.00135   0.00151   1.89607
    A5        1.88307   0.00003  -0.00024   0.00011  -0.00010   1.88298
    A6        1.88110  -0.00006  -0.00029  -0.00024  -0.00054   1.88056
    A7        1.97204   0.00073   0.00069   0.00078   0.00154   1.97359
    A8        1.91115  -0.00011  -0.00024   0.00075   0.00050   1.91165
    A9        1.90774  -0.00026   0.00056  -0.00161  -0.00110   1.90664
   A10        1.90061  -0.00030  -0.00056  -0.00060  -0.00118   1.89943
   A11        1.89455  -0.00023  -0.00074   0.00112   0.00036   1.89491
   A12        1.87524   0.00015   0.00028  -0.00049  -0.00020   1.87503
   A13        1.97339   0.00033   0.00030   0.00336   0.00362   1.97700
   A14        1.94313   0.00015  -0.00022   0.00161   0.00143   1.94455
   A15        1.90741  -0.00032  -0.00091  -0.00010  -0.00102   1.90639
   A16        1.89644  -0.00017   0.00033  -0.00052  -0.00019   1.89625
   A17        1.87075   0.00001   0.00062  -0.00272  -0.00206   1.86869
   A18        1.86847  -0.00002  -0.00014  -0.00209  -0.00224   1.86623
   A19        2.10951  -0.00028   0.00058  -0.00045   0.00000   2.10951
   A20        2.03301   0.00049   0.00045   0.00019   0.00067   2.03368
   A21        2.14066  -0.00021  -0.00105   0.00027  -0.00077   2.13989
   A22        1.82085   0.00036   0.00122  -0.00166  -0.00037   1.82049
   A23        1.84002   0.00017   0.00005   0.00058   0.00065   1.84067
   A24        1.93945   0.00001   0.00004  -0.00013  -0.00009   1.93936
   A25        1.92342  -0.00009  -0.00048   0.00035  -0.00018   1.92324
   A26        1.94083   0.00001   0.00019  -0.00039  -0.00017   1.94066
   A27        1.88601   0.00003  -0.00003  -0.00002  -0.00008   1.88593
   A28        1.89070   0.00002   0.00020   0.00036   0.00061   1.89131
   A29        1.88150   0.00003   0.00009  -0.00016  -0.00008   1.88142
   A30        1.97192   0.00031   0.00070   0.00108   0.00161   1.97354
   A31        1.90248  -0.00016  -0.00007  -0.00079  -0.00079   1.90170
   A32        1.90795  -0.00002  -0.00032   0.00025  -0.00003   1.90792
   A33        1.90626  -0.00010  -0.00011  -0.00046  -0.00052   1.90574
   A34        1.91410  -0.00010  -0.00025  -0.00007  -0.00027   1.91383
   A35        1.85759   0.00006   0.00000  -0.00008  -0.00010   1.85749
   A36        2.31723   0.00018   0.00013   0.00158   0.00153   2.31876
   A37        2.13816  -0.00016  -0.00023  -0.00130  -0.00136   2.13680
   A38        1.82765  -0.00002   0.00011  -0.00028  -0.00017   1.82748
   A39        1.91565  -0.00009  -0.00037   0.00020  -0.00014   1.91550
   A40        2.25645   0.00008   0.00050  -0.00074  -0.00026   2.25619
   A41        2.11068   0.00000  -0.00011   0.00055   0.00042   2.11110
   A42        1.90065   0.00006   0.00017   0.00002   0.00016   1.90082
   A43        2.18826   0.00002   0.00031  -0.00050  -0.00017   2.18809
   A44        2.19396  -0.00007  -0.00042   0.00040   0.00000   2.19396
   A45        1.91569   0.00005   0.00004   0.00038   0.00037   1.91607
   A46        2.18212  -0.00005  -0.00013  -0.00036  -0.00047   2.18165
   A47        2.18487  -0.00001   0.00014  -0.00015   0.00002   2.18488
   A48        1.86510   0.00000   0.00008  -0.00034  -0.00023   1.86487
   A49        2.16836   0.00045  -0.00110   0.00696   0.00566   2.17402
   A50        2.23050  -0.00046   0.00045  -0.00408  -0.00343   2.22706
   A51        1.94142   0.00000   0.00000  -0.00003  -0.00002   1.94140
   A52        1.94312  -0.00014  -0.00006  -0.00102  -0.00109   1.94203
   A53        1.92260   0.00012   0.00050   0.00009   0.00058   1.92317
   A54        1.88941   0.00006   0.00002  -0.00001   0.00003   1.88945
   A55        1.87917  -0.00005  -0.00020   0.00045   0.00026   1.87944
   A56        1.88598   0.00001  -0.00029   0.00058   0.00028   1.88626
   A57        1.96765  -0.00009   0.00061  -0.00339  -0.00283   1.96482
   A58        1.90685   0.00000   0.00024  -0.00073  -0.00046   1.90639
   A59        1.90499   0.00003  -0.00041   0.00175   0.00134   1.90633
   A60        1.91168   0.00002   0.00047  -0.00091  -0.00043   1.91125
   A61        1.91336   0.00007  -0.00058   0.00285   0.00229   1.91565
   A62        1.85594  -0.00002  -0.00039   0.00066   0.00026   1.85620
   A63        2.31000  -0.00006   0.00055  -0.00219  -0.00175   2.30825
   A64        2.14746  -0.00029  -0.00091   0.00223   0.00138   2.14883
   A65        1.82571   0.00035   0.00032   0.00005   0.00036   1.82608
   A66        1.91842  -0.00016  -0.00042   0.00110   0.00070   1.91912
   A67        2.24938   0.00008   0.00030  -0.00084  -0.00056   2.24882
   A68        2.11536   0.00008   0.00013  -0.00036  -0.00026   2.11510
   A69        1.89990  -0.00031  -0.00035  -0.00012  -0.00049   1.89941
   A70        2.19003   0.00012   0.00018  -0.00033  -0.00015   2.18988
   A71        2.19325   0.00020   0.00015   0.00047   0.00063   2.19388
   A72        1.91527   0.00009   0.00049  -0.00099  -0.00051   1.91476
   A73        2.18637  -0.00018  -0.00011  -0.00064  -0.00069   2.18568
   A74        2.18116   0.00009  -0.00066   0.00187   0.00127   2.18243
   A75        1.86545   0.00003  -0.00004  -0.00002  -0.00004   1.86540
   A76        2.19005  -0.00054   0.00317  -0.01218  -0.00912   2.18093
   A77        2.22301   0.00051  -0.00293   0.01244   0.00968   2.23269
   A78        1.75726  -0.00008  -0.00121  -0.00034  -0.00147   1.75579
   A79        2.13384  -0.00002   0.00742  -0.02182  -0.01434   2.11950
   A80        2.08487   0.00005  -0.00932   0.01307   0.00380   2.08867
   A81        2.10724   0.00015  -0.00032  -0.00065  -0.00081   2.10644
   A82        2.13657   0.00018   0.00090   0.00096   0.00182   2.13839
   A83        2.10817  -0.00008  -0.00071   0.00025  -0.00044   2.10773
   A84        2.03822  -0.00010  -0.00015  -0.00113  -0.00127   2.03695
   A85        2.37291   0.00023  -0.00246   0.00995   0.00742   2.38033
   A86        2.15785  -0.00061  -0.00046  -0.00083  -0.00133   2.15651
   A87        2.06397   0.00018  -0.00019   0.00040   0.00021   2.06418
   A88        2.06052   0.00043   0.00057   0.00006   0.00063   2.06115
   A89        1.98115   0.00025  -0.00059   0.00362   0.00302   1.98417
   A90        1.90905  -0.00007   0.00095  -0.00214  -0.00119   1.90786
   A91        1.89587   0.00017   0.00049  -0.00035   0.00015   1.89601
   A92        1.81889  -0.00026  -0.00062  -0.00189  -0.00252   1.81637
   A93        1.95170  -0.00012   0.00025   0.00007   0.00034   1.95204
   A94        1.90481   0.00000  -0.00051   0.00050  -0.00002   1.90480
   A95        2.09443   0.00017   0.00015   0.00388   0.00394   2.09837
   A96        2.03691  -0.00017   0.00073  -0.00412  -0.00335   2.03357
   A97        2.14954   0.00000  -0.00064   0.00008  -0.00052   2.14903
   A98        2.06036  -0.00033   0.00070   0.00020   0.00084   2.06120
   A99        2.06591   0.00009  -0.00019   0.00005  -0.00013   2.06578
   A100       2.15554  -0.00017  -0.00045   0.00030  -0.00014   2.15540
   A101       2.04189   0.00002  -0.00017  -0.00041  -0.00057   2.04132
   A102       1.90886   0.00009   0.00025  -0.00035  -0.00010   1.90876
   A103       1.89570   0.00013  -0.00020   0.00142   0.00122   1.89693
   A104       1.90574  -0.00039  -0.00108  -0.00043  -0.00151   1.90423
   A105       1.91046   0.00000   0.00034  -0.00053  -0.00019   1.91027
   A106       1.93095   0.00011   0.00098  -0.00171  -0.00074   1.93022
   A107       1.91175   0.00006  -0.00032   0.00166   0.00135   1.91310
   A108       1.90245   0.00003   0.00006  -0.00016  -0.00010   1.90235
   A109       1.90698   0.00003   0.00012  -0.00012   0.00000   1.90698
   A110       1.97677  -0.00008  -0.00025   0.00028   0.00003   1.97680
   A111       1.87590  -0.00003  -0.00025   0.00027   0.00002   1.87592
   A112       1.89296   0.00004   0.00026  -0.00017   0.00008   1.89304
   A113       1.90612   0.00002   0.00006  -0.00009  -0.00003   1.90609
   A114       1.74478   0.00025  -0.00094   0.00188   0.00086   1.74563
   A115       1.65502  -0.00040   0.00315  -0.00500  -0.00188   1.65314
   A116       1.53177   0.00011  -0.00067   0.00143   0.00083   1.53260
   A117       1.62896   0.00061   0.00158   0.00455   0.00607   1.63504
   A118       1.54881  -0.00017   0.00316  -0.00678  -0.00362   1.54519
   A119       1.47066   0.00031  -0.00123   0.00267   0.00149   1.47214
   A120       1.52523  -0.00011  -0.00035   0.00015  -0.00018   1.52505
   A121       1.66068   0.00053   0.00395   0.00035   0.00425   1.66493
   A122       1.42709  -0.00008   0.00015  -0.00007   0.00017   1.42726
   A123       1.54436  -0.00043  -0.00710   0.00493  -0.00212   1.54224
   A124       1.43552  -0.00012   0.00157  -0.00683  -0.00527   1.43025
   A125       1.69162  -0.00054  -0.00288   0.00160  -0.00125   1.69037
   A126       1.83149   0.00001   0.00507  -0.01330  -0.00822   1.82327
   A127       1.92947   0.00015  -0.00334   0.01193   0.00865   1.93812
   A128       1.92918   0.00002  -0.00052   0.00811   0.00764   1.93682
   A129       1.87494   0.00011  -0.00773   0.01731   0.00951   1.88445
   A130       1.89566  -0.00003  -0.00608   0.01018   0.00404   1.89970
   A131       1.99470  -0.00024   0.01180  -0.03238  -0.02058   1.97412
   A132       1.94608  -0.00010  -0.00631   0.01195   0.00563   1.95171
   A133       1.91976  -0.00081  -0.00264   0.00511   0.00251   1.92228
   A134       2.05901   0.00156   0.00508  -0.00507   0.00001   2.05903
   A135       1.83106   0.00073   0.00363  -0.00432  -0.00068   1.83038
   A136       1.83741  -0.00137  -0.00413  -0.00575  -0.00990   1.82751
   A137       1.85462  -0.00007   0.00469  -0.00285   0.00184   1.85645
   A138       2.68271  -0.00395   0.00414  -0.01989  -0.01578   2.66693
   A139       2.09689   0.00109  -0.00079   0.00138   0.00049   2.09738
   A140       2.08054   0.00042   0.00366  -0.00206   0.00151   2.08205
   A141       2.10552  -0.00151  -0.00262   0.00066  -0.00206   2.10346
   A142       2.12542  -0.00020  -0.00128   0.00063  -0.00061   2.12482
   A143       2.07462   0.00022   0.00044   0.00195   0.00242   2.07704
   A144       2.08313  -0.00002   0.00047  -0.00287  -0.00236   2.08076
   A145       1.93033  -0.00063   0.00244  -0.00733  -0.00484   1.92549
   A146       1.93527   0.00033  -0.00388   0.00975   0.00587   1.94115
   A147       1.96514  -0.00015   0.00774  -0.02186  -0.01408   1.95105
   A148       1.87857   0.00008  -0.00022  -0.00064  -0.00084   1.87773
   A149       1.86534   0.00073   0.00529  -0.00475   0.00061   1.86595
   A150       1.88561  -0.00034  -0.01191   0.02577   0.01384   1.89945
   A151       2.89986  -0.00038   0.00134   0.00170   0.00299   2.90284
   A152       3.21543   0.00056  -0.00217   0.00455   0.00234   3.21778
   A153       3.39980  -0.00015   0.00221  -0.00312  -0.00102   3.39878
   A154       3.16073   0.00072   0.00091   0.00598   0.00690   3.16764
   A155       3.14764  -0.00031  -0.02406   0.01191  -0.01222   3.13542
   A156       3.31886   0.00004  -0.00117   0.00602   0.00479   3.32365
   A157       3.19935   0.00040   0.00692  -0.00610   0.00082   3.20017
   A158       3.20690   0.00015  -0.00300   0.00568   0.00264   3.20954
    D1        1.09299   0.00005  -0.00257   0.01004   0.00744   1.10043
    D2       -3.06848   0.00008  -0.00300   0.01034   0.00733  -3.06115
    D3       -1.01856   0.00005  -0.00248   0.00924   0.00673  -1.01182
    D4       -1.00963  -0.00007  -0.00319   0.00920   0.00600  -1.00363
    D5        1.11209  -0.00004  -0.00363   0.00950   0.00589   1.11798
    D6       -3.12118  -0.00007  -0.00310   0.00840   0.00530  -3.11588
    D7       -3.10269  -0.00001  -0.00294   0.00969   0.00676  -3.09593
    D8       -0.98097   0.00002  -0.00337   0.00999   0.00665  -0.97433
    D9        1.06895  -0.00001  -0.00285   0.00889   0.00605   1.07500
   D10       -1.12980   0.00001  -0.01330   0.01294  -0.00033  -1.13013
   D11        1.01098   0.00014  -0.01281   0.01596   0.00318   1.01416
   D12        3.07135   0.00000  -0.01368   0.01429   0.00065   3.07200
   D13        3.02574  -0.00012  -0.01304   0.01190  -0.00115   3.02459
   D14       -1.11667   0.00001  -0.01255   0.01492   0.00236  -1.11431
   D15        0.94370  -0.00013  -0.01342   0.01325  -0.00017   0.94353
   D16        0.98922   0.00000  -0.01266   0.01220  -0.00046   0.98876
   D17        3.13000   0.00013  -0.01217   0.01521   0.00305   3.13305
   D18       -1.09281  -0.00001  -0.01304   0.01354   0.00052  -1.09229
   D19       -0.64938   0.00019  -0.01593   0.04870   0.03283  -0.61655
   D20        2.49018   0.00051  -0.00548   0.05476   0.04932   2.53951
   D21       -2.81592  -0.00010  -0.01610   0.04466   0.02859  -2.78733
   D22        0.32364   0.00022  -0.00565   0.05072   0.04509   0.36873
   D23        1.45367   0.00000  -0.01644   0.04878   0.03237   1.48604
   D24       -1.68995   0.00032  -0.00599   0.05484   0.04886  -1.64109
   D25       -3.14152   0.00033  -0.00269   0.02715   0.02442  -3.11710
   D26        0.00223  -0.00001  -0.01380   0.02071   0.00690   0.00913
   D27       -3.12782  -0.00060  -0.01597  -0.01843  -0.03442   3.12095
   D28        0.01170  -0.00028  -0.00535  -0.01226  -0.01761  -0.00591
   D29       -0.03142   0.00039   0.02879  -0.01911   0.00971  -0.02171
   D30       -0.02725   0.00036   0.01374   0.00181   0.01563  -0.01162
   D31        2.30238   0.00013   0.01111  -0.01775  -0.00674   2.29564
   D32       -1.04204   0.00001  -0.00099   0.00069  -0.00036  -1.04240
   D33        1.08063  -0.00003  -0.00071   0.00026  -0.00052   1.08011
   D34        3.10453  -0.00005  -0.00093  -0.00014  -0.00109   3.10344
   D35       -3.13217   0.00003  -0.00067   0.00057  -0.00009  -3.13226
   D36       -1.00951   0.00000  -0.00039   0.00015  -0.00024  -1.00975
   D37        1.01439  -0.00003  -0.00060  -0.00026  -0.00082   1.01358
   D38        1.06563   0.00005  -0.00059   0.00080   0.00024   1.06587
   D39       -3.09489   0.00001  -0.00031   0.00037   0.00009  -3.09480
   D40       -1.07098  -0.00001  -0.00052  -0.00003  -0.00049  -1.07148
   D41       -0.07868  -0.00009  -0.00054  -0.00079  -0.00131  -0.07999
   D42        3.04112  -0.00017   0.00023  -0.00151  -0.00123   3.03989
   D43       -2.19921  -0.00002  -0.00084  -0.00018  -0.00102  -2.20023
   D44        0.92059  -0.00010  -0.00007  -0.00090  -0.00094   0.91966
   D45        2.05450   0.00002  -0.00064   0.00022  -0.00044   2.05406
   D46       -1.10889  -0.00006   0.00013  -0.00049  -0.00036  -1.10925
   D47        3.11745  -0.00017   0.00227  -0.00527  -0.00298   3.11448
   D48        0.00713  -0.00003   0.00171  -0.00539  -0.00370   0.00343
   D49       -0.00514  -0.00010   0.00159  -0.00463  -0.00303  -0.00817
   D50       -3.11547   0.00004   0.00104  -0.00476  -0.00375  -3.11921
   D51       -3.11719   0.00010  -0.00258   0.00363   0.00103  -3.11616
   D52       -0.00110   0.00007   0.00017   0.00056   0.00072  -0.00038
   D53        0.00786   0.00004  -0.00199   0.00311   0.00111   0.00898
   D54        3.12396   0.00002   0.00076   0.00005   0.00080   3.12476
   D55        0.00053   0.00013  -0.00062   0.00452   0.00389   0.00442
   D56       -2.94550   0.00026   0.00181  -0.00758  -0.00588  -2.95138
   D57        3.11392   0.00000  -0.00011   0.00460   0.00452   3.11844
   D58        0.16788   0.00013   0.00232  -0.00749  -0.00524   0.16264
   D59       -0.00793   0.00004   0.00170  -0.00041   0.00129  -0.00664
   D60        3.10106  -0.00001   0.00339  -0.00460  -0.00122   3.09984
   D61       -3.12393   0.00006  -0.00107   0.00268   0.00161  -3.12232
   D62       -0.01493   0.00001   0.00062  -0.00151  -0.00090  -0.01584
   D63        0.00454  -0.00010  -0.00067  -0.00246  -0.00313   0.00141
   D64        2.94141  -0.00010  -0.00341   0.01186   0.00839   2.94980
   D65       -3.10439  -0.00005  -0.00235   0.00174  -0.00060  -3.10499
   D66       -0.16752  -0.00005  -0.00509   0.01606   0.01092  -0.15660
   D67       -2.03458  -0.00009   0.00483  -0.02014  -0.01527  -2.04985
   D68        1.04926  -0.00049  -0.00209  -0.01404  -0.01609   1.03317
   D69        2.70701   0.00007   0.00170  -0.01341  -0.01170   2.69531
   D70       -0.49989  -0.00009   0.00470  -0.01909  -0.01434  -0.51423
   D71        1.34458  -0.00002   0.00785  -0.03567  -0.02779   1.31679
   D72       -1.85477  -0.00042   0.00093  -0.02957  -0.02861  -1.88338
   D73       -0.19701   0.00014   0.00473  -0.02894  -0.02422  -0.22124
   D74        2.87927  -0.00001   0.00772  -0.03462  -0.02687   2.85241
   D75       -1.06407  -0.00001   0.00197  -0.00432  -0.00235  -1.06642
   D76        3.08929   0.00003   0.00079  -0.00036   0.00042   3.08971
   D77        1.06657   0.00004   0.00135  -0.00172  -0.00039   1.06618
   D78        1.04487  -0.00003   0.00196  -0.00505  -0.00307   1.04180
   D79       -1.08496   0.00001   0.00078  -0.00109  -0.00029  -1.08525
   D80       -3.10767   0.00002   0.00134  -0.00245  -0.00110  -3.10878
   D81        3.13680  -0.00003   0.00188  -0.00492  -0.00304   3.13375
   D82        1.00697   0.00001   0.00070  -0.00096  -0.00027   1.00670
   D83       -1.01574   0.00002   0.00126  -0.00232  -0.00108  -1.01682
   D84        0.21746  -0.00003   0.00707  -0.02429  -0.01724   0.20021
   D85       -2.93104   0.00006   0.00190  -0.00412  -0.00225  -2.93329
   D86        2.34456  -0.00007   0.00813  -0.02817  -0.02004   2.32451
   D87       -0.80394   0.00002   0.00296  -0.00800  -0.00505  -0.80899
   D88       -1.90846  -0.00005   0.00760  -0.02626  -0.01866  -1.92713
   D89        1.22623   0.00004   0.00243  -0.00609  -0.00367   1.22256
   D90        3.13689   0.00011  -0.00493   0.01827   0.01332  -3.13297
   D91       -0.01297  -0.00001  -0.00125   0.00435   0.00310  -0.00987
   D92        0.00128   0.00003  -0.00044   0.00079   0.00033   0.00161
   D93        3.13461  -0.00009   0.00324  -0.01313  -0.00989   3.12472
   D94        3.14158   0.00003   0.00603  -0.01468  -0.00864   3.13294
   D95        0.00239  -0.00007   0.00687  -0.02252  -0.01565  -0.01326
   D96       -0.00529   0.00010   0.00209   0.00071   0.00282  -0.00247
   D97        3.13871   0.00000   0.00292  -0.00712  -0.00419   3.13452
   D98        0.00326  -0.00016  -0.00140  -0.00202  -0.00342  -0.00016
   D99        3.04727  -0.00003   0.00127   0.00148   0.00275   3.05002
   D100      -3.13081  -0.00005  -0.00475   0.01064   0.00588  -3.12492
   D101      -0.08680   0.00008  -0.00208   0.01415   0.01206  -0.07474
   D102       0.00764  -0.00021  -0.00309  -0.00204  -0.00514   0.00250
   D103      -3.10531  -0.00008   0.00279  -0.01092  -0.00813  -3.11344
   D104      -3.13637  -0.00011  -0.00393   0.00582   0.00189  -3.13448
   D105       0.03387   0.00002   0.00196  -0.00306  -0.00110   0.03277
   D106      -0.00663   0.00022   0.00274   0.00246   0.00520  -0.00143
   D107      -3.04823   0.00017  -0.00049   0.00069   0.00018  -3.04804
   D108       3.10642   0.00009  -0.00312   0.01126   0.00814   3.11456
   D109       0.06482   0.00004  -0.00635   0.00949   0.00313   0.06795
   D110       0.47928   0.00010  -0.01139   0.04795   0.03650   0.51578
   D111       2.00658   0.00017  -0.01149   0.04814   0.03667   2.04325
   D112      -2.83958   0.00006  -0.01022   0.04193   0.03171  -2.80787
   D113      -1.14261  -0.00050  -0.01294   0.04336   0.03038  -1.11222
   D114      -2.77989   0.00021  -0.00789   0.05106   0.04312  -2.73678
   D115      -1.25260   0.00028  -0.00799   0.05125   0.04329  -1.20931
   D116       0.18443   0.00017  -0.00672   0.04503   0.03833   0.22276
   D117       1.88140  -0.00039  -0.00943   0.04647   0.03701   1.91841
   D118       0.02688  -0.00021  -0.00781   0.00167  -0.00615   0.02073
   D119      -2.33460  -0.00019   0.00029   0.00234   0.00256  -2.33205
   D120      -0.01323  -0.00001  -0.00015  -0.00810  -0.00815  -0.02138
   D121      -1.55231  -0.00013  -0.00009  -0.00913  -0.00916  -1.56147
   D122      -2.97268   0.00009  -0.00107  -0.00212  -0.00314  -2.97581
   D123       1.61373   0.00057   0.00083  -0.00301  -0.00218   1.61155
   D124      -2.23785   0.00008   0.00403   0.00250   0.00663  -2.23122
   D125       2.50626  -0.00004   0.00409   0.00147   0.00562   2.51188
   D126       1.08589   0.00018   0.00311   0.00848   0.01164   1.09753
   D127      -0.61089   0.00066   0.00501   0.00759   0.01260  -0.59829
   D128       0.76904   0.00006  -0.00021   0.00527   0.00507   0.77410
   D129      -2.39590   0.00017   0.00169   0.00998   0.01169  -2.38421
   D130       0.08828   0.00024   0.00472   0.01394   0.01869   0.10697
   D131      -3.09836   0.00012   0.00272   0.00409   0.00684  -3.09152
   D132      -3.03085   0.00014   0.00290   0.00939   0.01231  -3.01854
   D133       0.06570   0.00002   0.00090  -0.00046   0.00046   0.06616
   D134      -1.15506  -0.00005   0.00045  -0.00701  -0.00657  -1.16162
   D135       0.89023  -0.00006   0.00025  -0.00685  -0.00660   0.88363
   D136       3.01921  -0.00007   0.00024  -0.00686  -0.00662   3.01259
   D137       1.96446   0.00005   0.00226  -0.00253  -0.00027   1.96419
   D138      -2.27344   0.00004   0.00206  -0.00237  -0.00031  -2.27375
   D139      -0.14446   0.00003   0.00205  -0.00238  -0.00033  -0.14479
   D140      -3.12329   0.00039  -0.00613  -0.01139  -0.01759  -3.14088
   D141       1.41407   0.00013  -0.00508  -0.01352  -0.01858   1.39549
   D142      -1.47140  -0.00002  -0.00315  -0.01629  -0.01953  -1.49093
   D143      -0.05864  -0.00020  -0.00341  -0.01719  -0.02063  -0.07927
   D144       0.11221  -0.00057   0.06471  -0.28902  -0.22411  -0.11190
   D145      -1.40261   0.00002  -0.00404   0.00499   0.00098  -1.40163
   D146       0.62035  -0.00019  -0.00455   0.00342  -0.00112   0.61923
   D147       2.69785  -0.00013  -0.00433   0.00257  -0.00175   2.69611
   D148       1.78395   0.00015  -0.00202   0.01480   0.01282   1.79676
   D149      -2.47628  -0.00006  -0.00253   0.01324   0.01071  -2.46556
   D150      -0.39877   0.00000  -0.00231   0.01239   0.01009  -0.38868
   D151       0.73614  -0.00034  -0.00114  -0.02528  -0.02643   0.70972
   D152      -2.47593  -0.00037   0.00256  -0.02784  -0.02529  -2.50123
   D153      -1.33933  -0.00023  -0.00157  -0.02341  -0.02497  -1.36430
   D154       1.73178  -0.00026   0.00212  -0.02596  -0.02384   1.70794
   D155       2.88859  -0.00002  -0.00073  -0.02292  -0.02365   2.86494
   D156      -0.32349  -0.00005   0.00296  -0.02548  -0.02252  -0.34601
   D157       0.94512   0.00061   0.00043   0.01882   0.01923   0.96434
   D158      -2.12126   0.00065  -0.00357   0.02171   0.01812  -2.10314
   D159      -0.00045   0.00014  -0.00505   0.00702   0.00197   0.00152
   D160      -2.92264   0.00044  -0.00078   0.00737   0.00660  -2.91604
   D161       3.06822   0.00011  -0.00119   0.00453   0.00333   3.07155
   D162       0.14603   0.00042   0.00308   0.00488   0.00796   0.15399
   D163      -2.78692   0.00028  -0.00083   0.01201   0.01124  -2.77568
   D164       0.45750   0.00066   0.00618   0.00692   0.01305   0.47056
   D165      -1.22475   0.00008   0.00240   0.00545   0.00789  -1.21686
   D166       1.98381   0.00029  -0.00060   0.01169   0.01110   1.99491
   D167      -2.57509  -0.00022   0.00159  -0.01446  -0.01287  -2.58796
   D168      -0.49096  -0.00009   0.00203  -0.01446  -0.01244  -0.50340
   D169       1.59289  -0.00017   0.00090  -0.01187  -0.01096   1.58193
   D170       0.78312   0.00007   0.00581  -0.01416  -0.00835   0.77477
   D171       2.86724   0.00020   0.00625  -0.01417  -0.00792   2.85933
   D172      -1.33208   0.00012   0.00513  -0.01158  -0.00645  -1.33853
   D173      -3.07603  -0.00030   0.07394  -0.28375  -0.20989   2.99726
   D174      -1.33347  -0.00008   0.07289  -0.28203  -0.20926  -1.54273
   D175       1.55351   0.00014   0.07118  -0.27892  -0.20775   1.34576
   D176       0.13078   0.00025   0.07170  -0.27940  -0.20771  -0.07693
   D177       1.22865  -0.00043  -0.01527  -0.02998  -0.04523   1.18342
   D178      -3.03074  -0.00009  -0.01609  -0.02502  -0.04112  -3.07186
   D179      -0.90058   0.00031  -0.00806  -0.02840  -0.03644  -0.93702
   D180      -0.76041  -0.00058  -0.01542  -0.02984  -0.04525  -0.80566
   D181       1.26338  -0.00024  -0.01625  -0.02488  -0.04114   1.22224
   D182      -2.88964   0.00016  -0.00821  -0.02827  -0.03646  -2.92610
   D183      -2.86484  -0.00047  -0.00944  -0.03457  -0.04402  -2.90885
   D184      -0.84104  -0.00013  -0.01027  -0.02961  -0.03991  -0.88095
   D185       1.28912   0.00027  -0.00223  -0.03299  -0.03523   1.25389
   D186      -3.10371   0.00031  -0.04062   0.16767   0.12703  -2.97668
   D187      -1.02106   0.00022  -0.04179   0.16842   0.12661  -0.89445
   D188       1.09392  -0.00008  -0.05462   0.19337   0.13875   1.23267
   D189      -1.10324   0.00032  -0.03824   0.16191   0.12364  -0.97960
   D190       0.97940   0.00023  -0.03940   0.16265   0.12322   1.10262
   D191       3.09439  -0.00007  -0.05224   0.18760   0.13536  -3.05343
   D192       0.98962   0.00029  -0.04500   0.17025   0.12526   1.11489
   D193       3.07227   0.00020  -0.04617   0.17099   0.12485  -3.08607
   D194      -1.09593  -0.00011  -0.05900   0.19594   0.13699  -0.95894
   D195      -3.00487   0.00006  -0.08691   0.36449   0.27761  -2.72726
   D196       0.16009   0.00056  -0.08536   0.36549   0.28014   0.44024
   D197       1.09458   0.00024  -0.07857   0.35696   0.27839   1.37297
   D198      -2.02364   0.00073  -0.07703   0.35796   0.28092  -1.74272
   D199      -0.84185   0.00002  -0.08280   0.36534   0.28253  -0.55932
   D200       2.32312   0.00052  -0.08125   0.36635   0.28506   2.60818
   D201      -2.14374  -0.00015   0.02163  -0.05837  -0.03666  -2.18040
   D202       0.97414  -0.00063   0.02033  -0.05942  -0.03917   0.93497
   D203      -0.04380   0.00008  -0.00116   0.01978   0.01865  -0.02515
   D204       3.09060  -0.00002   0.01685  -0.02758  -0.01070   3.07990
   D205       3.12128   0.00054   0.00040   0.02078   0.02116  -3.14075
   D206      -0.02750   0.00044   0.01841  -0.02658  -0.00820  -0.03570
         Item               Value     Threshold  Converged?
 Maximum Force            0.003954     0.000450     NO 
 RMS     Force            0.000363     0.000300     NO 
 Maximum Displacement     1.077900     0.001800     NO 
 RMS     Displacement     0.180632     0.001200     NO 
 Predicted change in Energy=-8.785039D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.744791   -0.795372    0.107544
      2          6           0        6.100730    0.611354   -0.421047
      3          6           0        5.145490    1.710807    0.092886
      4          6           0        3.707596    1.542827   -0.403193
      5          8           0        3.466646    1.089597   -1.572867
      6          8           0        2.740478    1.908464    0.439164
      7          6           0        2.612227   -3.815639   -3.176986
      8          6           0        1.271133   -3.609994   -3.911735
      9          6           0        0.362628   -2.629005   -3.218523
     10          6           0        0.457796   -1.941145   -2.018615
     11          7           0       -0.856107   -2.204254   -3.777962
     12          6           0       -1.439249   -1.291994   -2.933697
     13          7           0       -0.665148   -1.112475   -1.856028
     14          6           0       -3.928661   -4.424165    1.847191
     15          6           0       -4.652376   -3.108694    2.204265
     16          6           0       -3.914315   -1.891657    1.714282
     17          6           0       -2.844215   -1.736952    0.846623
     18          7           0       -4.235082   -0.584144    2.118993
     19          6           0       -3.371979    0.295947    1.504044
     20          7           0       -2.518793   -0.378687    0.725601
     21          1           0        4.752571   -1.097681   -0.250357
     22          1           0        5.743185   -0.816238    1.207550
     23          1           0        6.470550   -1.541935   -0.240244
     24          1           0        7.128149    0.866580   -0.123900
     25          1           0        6.067852    0.604565   -1.517208
     26          1           0        5.135730    1.752585    1.189061
     27          1           0        5.497235    2.691607   -0.262111
     28          1           0        3.165047   -2.872684   -3.092674
     29          1           0        3.238293   -4.528494   -3.724993
     30          1           0        2.454152   -4.215160   -2.167343
     31          1           0        1.473986   -3.255423   -4.933530
     32          1           0        0.759821   -4.579402   -4.014403
     33          1           0        1.244618   -1.957740   -1.284339
     34          1           0       -1.228000   -2.505682   -4.669696
     35          1           0       -2.363393   -0.773359   -3.127542
     36          1           0       -3.833966   -4.543271    0.760932
     37          1           0       -2.924030   -4.457006    2.285230
     38          1           0       -4.493773   -5.282070    2.228057
     39          1           0       -4.776708   -3.048261    3.295977
     40          1           0       -5.666634   -3.125662    1.777359
     41          1           0       -2.285051   -2.493168    0.322242
     42          1           0       -4.981380   -0.332501    2.754926
     43          1           0       -3.366908    1.363748    1.647140
     44          8           0        0.777741    1.428413   -0.967434
     45          1           0        1.330644    1.123808   -1.724027
     46          1           0        1.555006    1.688922   -0.242083
     47          6           0       -2.992051    2.513857   -1.690412
     48          8           0       -2.303978    1.448275   -1.730066
     49          7           0       -2.481568    3.701181   -1.250732
     50          6           0       -1.069734    3.898887   -0.906692
     51          6           0       -0.698253    3.386462    0.491764
     52          8           0       -1.175930    2.281674    0.919762
     53          7           0        0.203957    4.115743    1.180415
     54          1           0       -0.444054    3.303133   -1.584166
     55          1           0       -0.824533    4.958913   -1.030634
     56          1           0       -3.100547    4.501900   -1.204562
     57          1           0        0.581746    4.951025    0.745250
     58          6           0        0.877104    3.635308    2.403748
     59          1           0        1.082257    4.484946    3.062606
     60          1           0        0.215853    2.931219    2.913447
     61          1           0        1.809445    3.129148    2.125251
     62          6           0       -4.435735    2.523607   -2.158569
     63          1           0       -4.461597    2.342452   -3.239630
     64          1           0       -4.977708    1.704827   -1.674908
     65          1           0       -4.950623    3.467537   -1.952790
     66         30           0       -0.850882    0.386201   -0.361612
     67          6           0        3.163353   -1.729706    3.360872
     68          1           0        2.972051   -1.099975    4.245949
     69          1           0        4.254247   -1.719684    3.248120
     70          6           0        2.548423   -1.104378    2.093175
     71          1           0        3.059836   -0.173491    1.807019
     72          1           0        2.685318   -1.775851    1.236155
     73          8           0        0.414793   -0.657532    1.039293
     74          6           0        1.071484   -0.740771    2.121254
     75          7           0        0.470823   -0.475975    3.319670
     76          1           0        0.975680   -0.535794    4.191150
     77          1           0       -0.497592   -0.182033    3.328891
     78          6           0        2.700843   -3.181501    3.605569
     79          1           0        3.044632   -3.833019    2.792690
     80          1           0        3.111252   -3.576130    4.542466
     81          1           0        1.607052   -3.260576    3.637029
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0965350      0.0746233      0.0678724
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4780.0661428997 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32943 LenP2D=  118436.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999906   -0.004308    0.005102   -0.011947 Ang=  -1.57 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97831629     A.U. after   13 cycles
            NFock= 13  Conv=0.31D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32943 LenP2D=  118436.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000098265   -0.000162276   -0.000234421
      3        6           0.000036922   -0.000511364    0.000222291
      4        6          -0.000563946    0.000641152    0.001003414
      5        8           0.000162009   -0.000297461   -0.000653224
      6        8           0.000147105   -0.000435195    0.000029534
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000479   -0.000074493   -0.000052870
      9        6           0.000330252   -0.000037305   -0.000117191
     10        6           0.000047078    0.000216631    0.000540108
     11        7          -0.000316480    0.000023573    0.000075770
     12        6          -0.000019888    0.000339396   -0.000014478
     13        7          -0.000252723   -0.000496423   -0.000243018
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000100409    0.000152516   -0.000003376
     16        6          -0.000164310    0.000587084   -0.000166048
     17        6          -0.000792133   -0.000068244    0.000362056
     18        7           0.000111305    0.000493825    0.000363714
     19        6           0.000337263   -0.000894770   -0.000198478
     20        7          -0.000127096    0.000030758    0.000300066
     21        1           0.000054851   -0.000084995    0.000039254
     22        1          -0.000127605   -0.000085051   -0.000059180
     23        1          -0.000017272    0.000027007   -0.000010465
     24        1          -0.000022796    0.000077600   -0.000027351
     25        1           0.000101534   -0.000014706    0.000020039
     26        1          -0.000064277    0.000035771   -0.000153644
     27        1           0.000075556    0.000215493   -0.000125196
     28        1          -0.000027895    0.000037795   -0.000036113
     29        1           0.000061656   -0.000000404    0.000043930
     30        1          -0.000024100    0.000024281    0.000008099
     31        1           0.000013057    0.000059328    0.000056095
     32        1          -0.000000900   -0.000032938   -0.000046462
     33        1          -0.000038180    0.000019165   -0.000012584
     34        1           0.000030479   -0.000006389   -0.000020370
     35        1           0.000025955   -0.000048771   -0.000053374
     36        1           0.000025428   -0.000023962    0.000038655
     37        1           0.000018353    0.000107732   -0.000086016
     38        1          -0.000050714   -0.000034155    0.000047016
     39        1          -0.000060179    0.000000341    0.000030338
     40        1          -0.000067888   -0.000054393   -0.000047742
     41        1           0.000001059   -0.000056570    0.000051651
     42        1          -0.000100025   -0.000034158   -0.000133679
     43        1           0.000086510    0.000012057   -0.000224301
     44        8          -0.000239061    0.000466316    0.000083994
     45        1           0.000219501    0.000095840    0.000338015
     46        1          -0.000211905    0.000221972   -0.000756819
     47        6           0.000673568   -0.000452392   -0.000251043
     48        8          -0.000239220    0.000686059    0.000119175
     49        7           0.000067496    0.000239149    0.000158165
     50        6          -0.000362781   -0.000715328   -0.000073865
     51        6           0.000202250   -0.000265236   -0.000457651
     52        8           0.000052912    0.000466475   -0.000154736
     53        7          -0.000082125    0.000194171    0.000022470
     54        1          -0.000200705   -0.000014360    0.000227247
     55        1          -0.000156054   -0.000151477   -0.000128630
     56        1          -0.000066295   -0.000104368    0.000057899
     57        1           0.000041829    0.000027927   -0.000000539
     58        6          -0.000304076    0.000380131    0.000014363
     59        1           0.000120256    0.000060197    0.000035233
     60        1          -0.000132298   -0.000065755    0.000099020
     61        1          -0.000025817   -0.000441852   -0.000217656
     62        6           0.000073338   -0.000085107    0.000014047
     63        1           0.000038888   -0.000007384    0.000018712
     64        1           0.000007908   -0.000042775    0.000030012
     65        1           0.000013905    0.000016675    0.000029244
     66       30           0.001742610   -0.000495619   -0.000263056
     67        6          -0.000542112    0.001094188   -0.000656379
     68        1           0.000921656   -0.000775514    0.000199141
     69        1          -0.000822680   -0.000207148    0.000853678
     70        6          -0.000452499    0.001086534    0.002303641
     71        1           0.000129709    0.001005018   -0.001623586
     72        1           0.000646108   -0.000164808   -0.000910882
     73        8          -0.000227831    0.000115265    0.001010746
     74        6           0.001460389   -0.001710746   -0.001872589
     75        7          -0.002315655   -0.000069627    0.003385029
     76        1          -0.000849631   -0.000299120   -0.001152172
     77        1           0.000643513    0.000378220    0.000332042
     78        6          -0.000196860   -0.000206194    0.000658526
     79        1          -0.000819219   -0.000317103    0.000348615
     80        1           0.001021323   -0.000054778   -0.000311744
     81        1           0.001107495    0.000361558   -0.002064165
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003385029 RMS     0.000531615

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004779831 RMS     0.000481273
 Search for a local minimum.
 Step number  16 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16
 DE= -7.52D-04 DEPred=-8.79D-04 R= 8.56D-01
 TightC=F SS=  1.41D+00  RLast= 9.53D-01 DXNew= 5.0454D+00 2.8599D+00
 Trust test= 8.56D-01 RLast= 9.53D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00063   0.00150   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00259   0.00367   0.00397   0.00440
     Eigenvalues ---    0.00543   0.00547   0.00670   0.00700   0.00732
     Eigenvalues ---    0.00773   0.00790   0.00860   0.01008   0.01077
     Eigenvalues ---    0.01216   0.01266   0.01315   0.01341   0.01367
     Eigenvalues ---    0.01411   0.01504   0.01568   0.01663   0.01813
     Eigenvalues ---    0.01828   0.01890   0.01918   0.01961   0.01992
     Eigenvalues ---    0.02105   0.02130   0.02238   0.02255   0.02270
     Eigenvalues ---    0.02291   0.02618   0.02689   0.02863   0.02938
     Eigenvalues ---    0.03177   0.03327   0.03461   0.03565   0.03741
     Eigenvalues ---    0.03825   0.04038   0.04095   0.04574   0.04668
     Eigenvalues ---    0.04795   0.05069   0.05192   0.05362   0.05379
     Eigenvalues ---    0.05396   0.05405   0.05419   0.05430   0.05499
     Eigenvalues ---    0.05505   0.05522   0.05529   0.05534   0.05764
     Eigenvalues ---    0.06690   0.06906   0.06979   0.07109   0.07482
     Eigenvalues ---    0.07524   0.07568   0.07660   0.07711   0.08053
     Eigenvalues ---    0.08319   0.08458   0.08538   0.09067   0.09369
     Eigenvalues ---    0.09442   0.09476   0.09698   0.09730   0.10037
     Eigenvalues ---    0.10144   0.10688   0.10820   0.12119   0.12446
     Eigenvalues ---    0.12542   0.12770   0.12852   0.12991   0.13273
     Eigenvalues ---    0.13427   0.14001   0.14256   0.14721   0.14757
     Eigenvalues ---    0.15261   0.15586   0.15762   0.15831   0.15971
     Eigenvalues ---    0.15982   0.15985   0.15991   0.15992   0.15995
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16004   0.16013   0.16047
     Eigenvalues ---    0.16089   0.16108   0.16555   0.16616   0.19672
     Eigenvalues ---    0.20004   0.20634   0.21394   0.21685   0.21816
     Eigenvalues ---    0.21888   0.22001   0.22396   0.22412   0.22740
     Eigenvalues ---    0.22830   0.23374   0.23499   0.23629   0.23758
     Eigenvalues ---    0.24536   0.24824   0.24885   0.24976   0.25046
     Eigenvalues ---    0.26521   0.27410   0.27718   0.28030   0.28098
     Eigenvalues ---    0.28203   0.28267   0.28455   0.29034   0.29599
     Eigenvalues ---    0.30707   0.31192   0.31610   0.32468   0.33531
     Eigenvalues ---    0.33583   0.33631   0.33667   0.33674   0.33751
     Eigenvalues ---    0.33756   0.33771   0.33858   0.33939   0.33988
     Eigenvalues ---    0.34006   0.34029   0.34044   0.34056   0.34069
     Eigenvalues ---    0.34094   0.34132   0.34142   0.34166   0.34168
     Eigenvalues ---    0.34258   0.34286   0.34289   0.34301   0.34358
     Eigenvalues ---    0.34629   0.34743   0.35243   0.36238   0.36303
     Eigenvalues ---    0.36318   0.36351   0.36962   0.37097   0.37209
     Eigenvalues ---    0.37232   0.37242   0.37302   0.37807   0.39179
     Eigenvalues ---    0.39584   0.39914   0.42384   0.42629   0.45160
     Eigenvalues ---    0.45236   0.45473   0.45588   0.45604   0.45622
     Eigenvalues ---    0.47794   0.48660   0.48783   0.49037   0.49236
     Eigenvalues ---    0.49406   0.54884   0.55350   0.55780   0.56726
     Eigenvalues ---    0.70899   0.71520   0.74002   0.759271000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-2.56764173D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90921   -0.09479   -0.12624    0.11839    0.19343
 Iteration  1 RMS(Cart)=  0.16474235 RMS(Int)=  0.01321145
 Iteration  2 RMS(Cart)=  0.05086251 RMS(Int)=  0.00101613
 Iteration  3 RMS(Cart)=  0.00239581 RMS(Int)=  0.00008719
 Iteration  4 RMS(Cart)=  0.00000659 RMS(Int)=  0.00008716
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008716
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00007   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00021   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00007   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00005   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00013   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00016   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00024   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00003   0.00000   0.00000   0.00000  -2.60749
    R1        2.91837  -0.00013  -0.00030   0.00060   0.00033   2.91871
    R2        2.07353   0.00008   0.00014  -0.00043  -0.00032   2.07320
    R3        2.07909   0.00004  -0.00013   0.00013   0.00002   2.07911
    R4        2.07443  -0.00001  -0.00008  -0.00032  -0.00041   2.07402
    R5        2.91864  -0.00003  -0.00029  -0.00078  -0.00106   2.91758
    R6        2.07786   0.00004   0.00006   0.00018   0.00025   2.07811
    R7        2.07241   0.00002  -0.00008  -0.00014  -0.00022   2.07220
    R8        2.89187   0.00002   0.00000   0.00081   0.00078   2.89265
    R9        2.07306   0.00015   0.00005   0.00030   0.00035   2.07341
   R10        2.08017   0.00009   0.00013   0.00035   0.00048   2.08065
   R11        2.41383  -0.00038  -0.00095   0.00091  -0.00008   2.41375
   R12        2.52020   0.00024   0.00082  -0.00130  -0.00046   2.51974
   R13        4.04707   0.00007   0.00171  -0.00132   0.00034   4.04741
   R14        2.61687  -0.00005   0.00336  -0.00715  -0.00376   2.61311
   R15        2.91574   0.00000  -0.00016  -0.00037  -0.00044   2.91531
   R16        2.07171   0.00005   0.00004   0.00007   0.00006   2.07177
   R17        2.07046  -0.00002   0.00000  -0.00005  -0.00007   2.07039
   R18        2.07353  -0.00002  -0.00012  -0.00003  -0.00013   2.07340
   R19        2.84607  -0.00010   0.00000  -0.00070  -0.00069   2.84539
   R20        2.07950   0.00006   0.00006   0.00010   0.00016   2.07966
   R21        2.08019   0.00003   0.00000  -0.00003  -0.00003   2.08016
   R22        2.61984  -0.00018   0.00024  -0.00062  -0.00041   2.61943
   R23        2.65821  -0.00018  -0.00054   0.00002  -0.00048   2.65772
   R24        2.65514  -0.00030   0.00024  -0.00091  -0.00068   2.65445
   R25        2.03400   0.00004   0.00012  -0.00027  -0.00014   2.03386
   R26        2.59454   0.00005  -0.00020  -0.00020  -0.00036   2.59418
   R27        1.91260  -0.00001   0.00000  -0.00009  -0.00009   1.91251
   R28        2.53028  -0.00009  -0.00022   0.00019  -0.00003   2.53024
   R29        2.03582  -0.00002  -0.00002   0.00000  -0.00002   2.03580
   R30        4.01486  -0.00002  -0.00305   0.00616   0.00310   4.01796
   R31        2.91639   0.00011   0.00028   0.00078   0.00102   2.91741
   R32        2.07277   0.00004  -0.00008   0.00008   0.00002   2.07280
   R33        2.07202   0.00002   0.00005  -0.00041  -0.00034   2.07168
   R34        2.07045  -0.00003  -0.00004   0.00004  -0.00002   2.07043
   R35        2.84465   0.00015   0.00025   0.00046   0.00074   2.84539
   R36        2.07951  -0.00004  -0.00009  -0.00013  -0.00022   2.07929
   R37        2.07978  -0.00008  -0.00018  -0.00020  -0.00038   2.07940
   R38        2.61976   0.00037   0.00038  -0.00076  -0.00031   2.61945
   R39        2.65658  -0.00016   0.00015  -0.00056  -0.00043   2.65615
   R40        2.64928  -0.00034  -0.00013  -0.00147  -0.00155   2.64773
   R41        2.03486   0.00006   0.00018  -0.00031  -0.00013   2.03473
   R42        2.60321  -0.00069  -0.00059   0.00010  -0.00053   2.60268
   R43        1.91292  -0.00002  -0.00001  -0.00004  -0.00005   1.91286
   R44        2.52760   0.00003  -0.00013   0.00029   0.00015   2.52775
   R45        2.03591   0.00001  -0.00011   0.00003  -0.00008   2.03583
   R46        4.03049  -0.00059  -0.00023  -0.00776  -0.00795   4.02253
   R47        1.86205   0.00007   0.00008   0.00035   0.00043   1.86247
   R48        2.06848   0.00060   0.00045   0.00313   0.00361   2.07209
   R49        3.82903   0.00047   0.00637  -0.00895  -0.00261   3.82643
   R50        2.39815  -0.00057   0.00062  -0.00128  -0.00066   2.39749
   R51        2.57977   0.00012  -0.00040   0.00051   0.00013   2.57990
   R52        2.86808   0.00015   0.00004   0.00015   0.00019   2.86827
   R53        4.27268  -0.00011   0.00240  -0.00187   0.00050   4.27319
   R54        2.77135   0.00062   0.00056   0.00016   0.00076   2.77211
   R55        1.91453  -0.00012  -0.00001  -0.00018  -0.00019   1.91434
   R56        2.90075   0.00016  -0.00026   0.00030   0.00004   2.90079
   R57        2.07472   0.00024  -0.00030   0.00047   0.00017   2.07489
   R58        2.06935  -0.00012  -0.00017  -0.00019  -0.00035   2.06900
   R59        2.41406  -0.00046   0.00036  -0.00070  -0.00037   2.41368
   R60        2.54943   0.00036  -0.00049   0.00081   0.00031   2.54974
   R61        4.36702  -0.00009  -0.00135   0.01058   0.00922   4.37624
   R62        1.91767   0.00000  -0.00013  -0.00009  -0.00022   1.91745
   R63        2.79046   0.00020  -0.00025  -0.00013  -0.00038   2.79008
   R64        2.06842   0.00001  -0.00006   0.00018   0.00011   2.06854
   R65        2.06386  -0.00010   0.00005  -0.00036  -0.00031   2.06355
   R66        2.07269   0.00024  -0.00002   0.00043   0.00041   2.07311
   R67        2.07197   0.00002  -0.00006   0.00002  -0.00005   2.07192
   R68        2.06842   0.00002   0.00005  -0.00001   0.00005   2.06847
   R69        2.06876   0.00002  -0.00004   0.00007   0.00004   2.06880
   R70        4.07666  -0.00035   0.00276  -0.01094  -0.00817   4.06849
   R71        2.08429  -0.00049  -0.00175   0.00109  -0.00066   2.08363
   R72        2.07256   0.00084   0.00023   0.00073   0.00096   2.07352
   R73        2.91302   0.00072   0.00177  -0.00554  -0.00378   2.90924
   R74        2.91625   0.00096   0.00363  -0.00518  -0.00156   2.91469
   R75        2.07868   0.00019  -0.00032   0.00044   0.00013   2.07881
   R76        2.07363  -0.00060   0.00055  -0.00345  -0.00290   2.07073
   R77        2.87484  -0.00139  -0.00032  -0.00147  -0.00178   2.87305
   R78        2.39691   0.00049   0.00346  -0.00056   0.00290   2.39981
   R79        2.58217  -0.00330  -0.00286  -0.00309  -0.00595   2.57621
   R80        1.90660   0.00140   0.00027   0.00051   0.00077   1.90737
   R81        1.91256   0.00077   0.00009  -0.00123  -0.00114   1.91142
   R82        2.07306   0.00071   0.00018   0.00114   0.00132   2.07437
   R83        2.07177   0.00003  -0.00071  -0.00175  -0.00246   2.06931
   R84        2.07321   0.00099   0.00126  -0.00136  -0.00010   2.07312
    A1        1.92595   0.00009   0.00022   0.00072   0.00095   1.92690
    A2        1.93888   0.00006   0.00054   0.00032   0.00084   1.93972
    A3        1.93764  -0.00008  -0.00025  -0.00107  -0.00132   1.93632
    A4        1.89607   0.00001   0.00014   0.00121   0.00135   1.89743
    A5        1.88298  -0.00002  -0.00034   0.00002  -0.00029   1.88269
    A6        1.88056  -0.00006  -0.00034  -0.00122  -0.00157   1.87899
    A7        1.97359   0.00043   0.00031   0.00278   0.00309   1.97667
    A8        1.91165  -0.00014   0.00060  -0.00120  -0.00058   1.91108
    A9        1.90664  -0.00009   0.00015   0.00028   0.00042   1.90706
   A10        1.89943  -0.00015   0.00000  -0.00235  -0.00235   1.89708
   A11        1.89491  -0.00017  -0.00142   0.00047  -0.00095   1.89396
   A12        1.87503   0.00010   0.00034  -0.00011   0.00023   1.87526
   A13        1.97700   0.00033  -0.00109   0.00565   0.00446   1.98146
   A14        1.94455  -0.00014  -0.00024  -0.00022  -0.00044   1.94412
   A15        1.90639   0.00006  -0.00015  -0.00025  -0.00038   1.90601
   A16        1.89625   0.00000   0.00023   0.00125   0.00150   1.89775
   A17        1.86869  -0.00024   0.00127  -0.00427  -0.00296   1.86573
   A18        1.86623  -0.00004   0.00009  -0.00280  -0.00272   1.86351
   A19        2.10951   0.00023   0.00029   0.00167   0.00188   2.11139
   A20        2.03368  -0.00013   0.00051  -0.00121  -0.00066   2.03302
   A21        2.13989  -0.00010  -0.00080  -0.00053  -0.00133   2.13856
   A22        1.82049   0.00018   0.00090  -0.00094  -0.00006   1.82043
   A23        1.84067   0.00028   0.00054   0.00263   0.00318   1.84385
   A24        1.93936   0.00004   0.00009   0.00016   0.00025   1.93960
   A25        1.92324  -0.00011  -0.00063  -0.00063  -0.00128   1.92197
   A26        1.94066   0.00004   0.00030   0.00008   0.00033   1.94099
   A27        1.88593   0.00004   0.00000   0.00016   0.00021   1.88614
   A28        1.89131  -0.00004   0.00010   0.00018   0.00030   1.89161
   A29        1.88142   0.00003   0.00015   0.00006   0.00021   1.88163
   A30        1.97354  -0.00011   0.00046  -0.00098  -0.00051   1.97302
   A31        1.90170  -0.00001  -0.00009   0.00048   0.00036   1.90205
   A32        1.90792   0.00008  -0.00010   0.00026   0.00018   1.90809
   A33        1.90574  -0.00001  -0.00014  -0.00047  -0.00061   1.90513
   A34        1.91383   0.00005  -0.00030   0.00036   0.00006   1.91389
   A35        1.85749   0.00001   0.00016   0.00044   0.00060   1.85809
   A36        2.31876  -0.00017  -0.00005   0.00038   0.00030   2.31905
   A37        2.13680   0.00011  -0.00004  -0.00052  -0.00051   2.13629
   A38        1.82748   0.00006   0.00011   0.00007   0.00017   1.82765
   A39        1.91550   0.00003  -0.00037   0.00045   0.00009   1.91560
   A40        2.25619  -0.00002   0.00045  -0.00077  -0.00033   2.25586
   A41        2.11110  -0.00002  -0.00014   0.00055   0.00040   2.11150
   A42        1.90082  -0.00008   0.00019  -0.00038  -0.00020   1.90062
   A43        2.18809   0.00006   0.00033  -0.00019   0.00013   2.18822
   A44        2.19396   0.00002  -0.00050   0.00066   0.00016   2.19412
   A45        1.91607  -0.00005  -0.00008   0.00023   0.00012   1.91619
   A46        2.18165   0.00004  -0.00003  -0.00009  -0.00011   2.18155
   A47        2.18488   0.00001   0.00017  -0.00018   0.00002   2.18490
   A48        1.86487   0.00004   0.00013  -0.00030  -0.00015   1.86471
   A49        2.17402   0.00030  -0.00225   0.00891   0.00653   2.18055
   A50        2.22706  -0.00037   0.00147  -0.00767  -0.00604   2.22102
   A51        1.94140   0.00002   0.00005   0.00027   0.00032   1.94172
   A52        1.94203  -0.00020  -0.00011  -0.00214  -0.00225   1.93978
   A53        1.92317   0.00012   0.00069   0.00089   0.00161   1.92478
   A54        1.88945   0.00009   0.00005   0.00057   0.00058   1.89003
   A55        1.87944  -0.00006  -0.00028   0.00001  -0.00027   1.87917
   A56        1.88626   0.00002  -0.00043   0.00047   0.00004   1.88630
   A57        1.96482   0.00025   0.00016  -0.00029  -0.00005   1.96477
   A58        1.90639  -0.00008   0.00028  -0.00088  -0.00063   1.90577
   A59        1.90633  -0.00010  -0.00030  -0.00005  -0.00037   1.90596
   A60        1.91125  -0.00010   0.00072  -0.00145  -0.00076   1.91050
   A61        1.91565  -0.00004  -0.00045   0.00230   0.00183   1.91747
   A62        1.85620   0.00005  -0.00044   0.00041  -0.00002   1.85618
   A63        2.30825   0.00010   0.00007  -0.00163  -0.00145   2.30681
   A64        2.14883  -0.00033  -0.00030   0.00100   0.00063   2.14946
   A65        1.82608   0.00024   0.00018   0.00054   0.00072   1.82680
   A66        1.91912  -0.00038  -0.00026   0.00011  -0.00016   1.91896
   A67        2.24882   0.00018   0.00024  -0.00019   0.00008   2.24889
   A68        2.11510   0.00020   0.00004  -0.00006   0.00001   2.11512
   A69        1.89941  -0.00020  -0.00036  -0.00063  -0.00099   1.89842
   A70        2.18988   0.00008   0.00018  -0.00017   0.00003   2.18991
   A71        2.19388   0.00012   0.00015   0.00078   0.00096   2.19484
   A72        1.91476   0.00029   0.00054  -0.00003   0.00056   1.91532
   A73        2.18568  -0.00035  -0.00011  -0.00198  -0.00205   2.18363
   A74        2.18243   0.00005  -0.00070   0.00216   0.00149   2.18392
   A75        1.86540   0.00005  -0.00010   0.00001  -0.00012   1.86528
   A76        2.18093  -0.00053   0.00300  -0.01227  -0.00911   2.17182
   A77        2.23269   0.00048  -0.00280   0.01198   0.00905   2.24174
   A78        1.75579   0.00011  -0.00080   0.00095   0.00017   1.75596
   A79        2.11950  -0.00022   0.00565  -0.01496  -0.00937   2.11013
   A80        2.08867   0.00002  -0.00944   0.01365   0.00411   2.09278
   A81        2.10644   0.00010   0.00067   0.00023   0.00101   2.10745
   A82        2.13839  -0.00102   0.00087  -0.00312  -0.00230   2.13609
   A83        2.10773   0.00031  -0.00073   0.00146   0.00075   2.10848
   A84        2.03695   0.00070  -0.00010   0.00163   0.00155   2.03850
   A85        2.38033   0.00033  -0.00227   0.00637   0.00409   2.38443
   A86        2.15651  -0.00024  -0.00050  -0.00209  -0.00261   2.15390
   A87        2.06418   0.00008  -0.00013   0.00101   0.00089   2.06507
   A88        2.06115   0.00016   0.00061   0.00103   0.00165   2.06279
   A89        1.98417   0.00018  -0.00099   0.00145   0.00053   1.98469
   A90        1.90786  -0.00003   0.00102   0.00036   0.00135   1.90921
   A91        1.89601   0.00010   0.00038   0.00018   0.00055   1.89656
   A92        1.81637   0.00031  -0.00013   0.00043   0.00029   1.81666
   A93        1.95204  -0.00047   0.00023  -0.00206  -0.00186   1.95018
   A94        1.90480  -0.00009  -0.00050  -0.00037  -0.00086   1.90394
   A95        2.09837   0.00007   0.00010  -0.00046  -0.00038   2.09799
   A96        2.03357  -0.00034   0.00096  -0.00299  -0.00203   2.03154
   A97        2.14903   0.00026  -0.00105   0.00308   0.00203   2.15105
   A98        2.06120  -0.00140   0.00071  -0.00523  -0.00444   2.05676
   A99        2.06578  -0.00011  -0.00012  -0.00068  -0.00079   2.06499
   A100       2.15540   0.00018  -0.00068   0.00206   0.00138   2.15678
   A101       2.04132  -0.00007   0.00016  -0.00110  -0.00094   2.04038
   A102       1.90876  -0.00014   0.00019  -0.00058  -0.00039   1.90837
   A103       1.89693  -0.00011  -0.00048   0.00003  -0.00045   1.89648
   A104       1.90423   0.00042  -0.00024   0.00077   0.00054   1.90477
   A105       1.91027   0.00005   0.00034  -0.00049  -0.00015   1.91011
   A106       1.93022   0.00008   0.00091   0.00048   0.00139   1.93161
   A107       1.91310  -0.00030  -0.00075  -0.00021  -0.00096   1.91214
   A108       1.90235   0.00004  -0.00004   0.00006   0.00002   1.90236
   A109       1.90698   0.00001   0.00021  -0.00006   0.00015   1.90714
   A110       1.97680   0.00002  -0.00024   0.00033   0.00009   1.97689
   A111       1.87592  -0.00005  -0.00027  -0.00014  -0.00041   1.87551
   A112       1.89304  -0.00004   0.00025  -0.00032  -0.00007   1.89298
   A113       1.90609   0.00001   0.00008   0.00011   0.00019   1.90628
   A114       1.74563   0.00011  -0.00097  -0.00209  -0.00292   1.74271
   A115       1.65314  -0.00018   0.00214  -0.00638  -0.00436   1.64878
   A116       1.53260  -0.00021  -0.00081   0.00223   0.00142   1.53402
   A117       1.63504   0.00079   0.00071   0.00995   0.01058   1.64562
   A118       1.54519   0.00012   0.00286  -0.00474  -0.00180   1.54339
   A119       1.47214   0.00051  -0.00093   0.00794   0.00693   1.47908
   A120       1.52505  -0.00033  -0.00192   0.00549   0.00370   1.52876
   A121       1.66493   0.00016   0.00315   0.00042   0.00351   1.66843
   A122       1.42726  -0.00040   0.00070   0.00012   0.00092   1.42817
   A123       1.54224  -0.00010  -0.00412  -0.00405  -0.00821   1.53403
   A124       1.43025   0.00034   0.00170  -0.00523  -0.00352   1.42673
   A125       1.69037  -0.00087  -0.00183  -0.00664  -0.00843   1.68193
   A126       1.82327   0.00073   0.00636  -0.00452   0.00197   1.82524
   A127       1.93812  -0.00008  -0.00356   0.00744   0.00402   1.94215
   A128       1.93682  -0.00158   0.00042  -0.00727  -0.00678   1.93004
   A129       1.88445  -0.00118  -0.00973   0.01099   0.00110   1.88555
   A130       1.89970   0.00030  -0.00871   0.01975   0.01081   1.91051
   A131       1.97412   0.00175   0.01408  -0.02370  -0.00970   1.96441
   A132       1.95171  -0.00079  -0.00787   0.00112  -0.00681   1.94490
   A133       1.92228   0.00036  -0.00316   0.00573   0.00272   1.92499
   A134       2.05903  -0.00092   0.00668  -0.01239  -0.00574   2.05329
   A135       1.83038   0.00079   0.00360   0.01111   0.01478   1.84516
   A136       1.82751   0.00081  -0.00500   0.00035  -0.00478   1.82273
   A137       1.85645  -0.00002   0.00591  -0.00366   0.00227   1.85873
   A138       2.66693  -0.00478   0.00565  -0.03314  -0.02769   2.63924
   A139       2.09738   0.00321  -0.00203   0.00875   0.00676   2.10414
   A140       2.08205  -0.00248   0.00704  -0.01521  -0.00813   2.07392
   A141       2.10346  -0.00075  -0.00492   0.00555   0.00067   2.10413
   A142       2.12482  -0.00035   0.00019  -0.00145  -0.00111   2.12371
   A143       2.07704  -0.00004   0.00094   0.00051   0.00160   2.07863
   A144       2.08076   0.00039  -0.00122   0.00090  -0.00018   2.08059
   A145       1.92549  -0.00037   0.00331  -0.00312   0.00039   1.92588
   A146       1.94115   0.00048  -0.00469   0.00615   0.00139   1.94253
   A147       1.95105   0.00027   0.00819  -0.01689  -0.00854   1.94251
   A148       1.87773   0.00005  -0.00023   0.00113   0.00087   1.87860
   A149       1.86595   0.00081   0.00582   0.00671   0.01293   1.87888
   A150       1.89945  -0.00125  -0.01305   0.00677  -0.00640   1.89306
   A151       2.90284  -0.00056  -0.00060  -0.00266  -0.00323   2.89961
   A152       3.21778   0.00061  -0.00190   0.00586   0.00401   3.22179
   A153       3.39878  -0.00008   0.00117  -0.00847  -0.00728   3.39149
   A154       3.16764   0.00058  -0.00010   0.01218   0.01200   3.17964
   A155       3.13542  -0.00002   0.00712  -0.02867  -0.02160   3.11381
   A156       3.32365  -0.00013  -0.00114   0.00341   0.00224   3.32588
   A157       3.20017   0.00024   0.00583  -0.00353   0.00230   3.20247
   A158       3.20954   0.00011  -0.00092  -0.00287  -0.00396   3.20558
    D1        1.10043   0.00003  -0.00452   0.00217  -0.00238   1.09805
    D2       -3.06115   0.00003  -0.00388   0.00018  -0.00370  -3.06485
    D3       -1.01182   0.00002  -0.00303  -0.00048  -0.00352  -1.01534
    D4       -1.00363  -0.00008  -0.00520  -0.00005  -0.00527  -1.00890
    D5        1.11798  -0.00008  -0.00455  -0.00204  -0.00660   1.11138
    D6       -3.11588  -0.00009  -0.00371  -0.00270  -0.00641  -3.12229
    D7       -3.09593   0.00001  -0.00496   0.00198  -0.00297  -3.09890
    D8       -0.97433   0.00001  -0.00432  -0.00001  -0.00429  -0.97862
    D9        1.07500   0.00000  -0.00347  -0.00067  -0.00411   1.07089
   D10       -1.13013  -0.00014  -0.00356  -0.02726  -0.03078  -1.16091
   D11        1.01416   0.00001  -0.00425  -0.02157  -0.02580   0.98837
   D12        3.07200  -0.00008  -0.00437  -0.02531  -0.02964   3.04236
   D13        3.02459  -0.00014  -0.00454  -0.02590  -0.03043   2.99416
   D14       -1.11431   0.00000  -0.00522  -0.02021  -0.02544  -1.13975
   D15        0.94353  -0.00009  -0.00535  -0.02395  -0.02929   0.91424
   D16        0.98876  -0.00009  -0.00416  -0.02475  -0.02890   0.95986
   D17        3.13305   0.00006  -0.00484  -0.01906  -0.02391   3.10913
   D18       -1.09229  -0.00003  -0.00497  -0.02280  -0.02776  -1.12005
   D19       -0.61655   0.00014  -0.00851   0.02463   0.01615  -0.60040
   D20        2.53951  -0.00007  -0.00737   0.03047   0.02310   2.56261
   D21       -2.78733   0.00008  -0.00761   0.02000   0.01242  -2.77490
   D22        0.36873  -0.00013  -0.00647   0.02584   0.01937   0.38810
   D23        1.48604   0.00025  -0.00850   0.02486   0.01637   1.50241
   D24       -1.64109   0.00004  -0.00736   0.03070   0.02333  -1.61776
   D25       -3.11710   0.00001  -0.00247   0.01449   0.01191  -3.10519
   D26        0.00913   0.00024  -0.00370   0.00828   0.00454   0.01367
   D27        3.12095  -0.00004   0.00394  -0.02930  -0.02535   3.09560
   D28       -0.00591  -0.00026   0.00510  -0.02337  -0.01830  -0.02421
   D29       -0.02171  -0.00010   0.00731  -0.00025   0.00710  -0.01461
   D30       -0.01162   0.00013   0.00331   0.00766   0.01100  -0.00062
   D31        2.29564  -0.00023   0.00614  -0.01251  -0.00651   2.28913
   D32       -1.04240   0.00004  -0.00111  -0.00048  -0.00156  -1.04396
   D33        1.08011  -0.00005  -0.00104  -0.00139  -0.00242   1.07769
   D34        3.10344   0.00000  -0.00096  -0.00046  -0.00141   3.10203
   D35       -3.13226   0.00004  -0.00075  -0.00038  -0.00114  -3.13340
   D36       -1.00975  -0.00005  -0.00068  -0.00129  -0.00200  -1.01175
   D37        1.01358   0.00000  -0.00060  -0.00036  -0.00099   1.01259
   D38        1.06587   0.00005  -0.00071  -0.00009  -0.00078   1.06509
   D39       -3.09480  -0.00004  -0.00065  -0.00100  -0.00165  -3.09645
   D40       -1.07148   0.00001  -0.00056  -0.00007  -0.00063  -1.07211
   D41       -0.07999  -0.00008  -0.00171   0.00083  -0.00092  -0.08091
   D42        3.03989  -0.00019  -0.00038  -0.00383  -0.00426   3.03562
   D43       -2.20023   0.00001  -0.00181   0.00121  -0.00059  -2.20082
   D44        0.91966  -0.00010  -0.00048  -0.00345  -0.00394   0.91571
   D45        2.05406  -0.00002  -0.00174   0.00075  -0.00100   2.05306
   D46       -1.10925  -0.00013  -0.00042  -0.00392  -0.00435  -1.11360
   D47        3.11448  -0.00009   0.00023   0.00344   0.00362   3.11809
   D48        0.00343  -0.00002   0.00207  -0.00549  -0.00342   0.00001
   D49       -0.00817   0.00001  -0.00093   0.00751   0.00655  -0.00162
   D50       -3.11921   0.00008   0.00091  -0.00142  -0.00049  -3.11971
   D51       -3.11616   0.00010  -0.00023  -0.00289  -0.00307  -3.11924
   D52       -0.00038   0.00008   0.00062   0.00061   0.00125   0.00087
   D53        0.00898   0.00001   0.00078  -0.00642  -0.00561   0.00337
   D54        3.12476  -0.00001   0.00163  -0.00292  -0.00129   3.12347
   D55        0.00442  -0.00004   0.00075  -0.00593  -0.00515  -0.00073
   D56       -2.95138   0.00018   0.00369  -0.00983  -0.00609  -2.95746
   D57        3.11844  -0.00010  -0.00090   0.00210   0.00119   3.11963
   D58        0.16264   0.00012   0.00204  -0.00180   0.00026   0.16290
   D59       -0.00664  -0.00004  -0.00034   0.00299   0.00264  -0.00400
   D60        3.09984   0.00000   0.00189   0.00177   0.00364   3.10348
   D61       -3.12232  -0.00001  -0.00121  -0.00051  -0.00170  -3.12402
   D62       -0.01584   0.00002   0.00102  -0.00172  -0.00070  -0.01654
   D63        0.00141   0.00005  -0.00024   0.00173   0.00148   0.00289
   D64        2.94980  -0.00008  -0.00388   0.00815   0.00423   2.95402
   D65       -3.10499   0.00001  -0.00248   0.00295   0.00048  -3.10451
   D66       -0.15660  -0.00012  -0.00611   0.00937   0.00323  -0.15338
   D67       -2.04985  -0.00012   0.00570  -0.03646  -0.03082  -2.08067
   D68        1.03317  -0.00035  -0.00013  -0.03293  -0.03312   1.00004
   D69        2.69531  -0.00020   0.00289  -0.03214  -0.02936   2.66595
   D70       -0.51423  -0.00031   0.00381  -0.02927  -0.02541  -0.53963
   D71        1.31679   0.00008   0.00956  -0.04254  -0.03300   1.28379
   D72       -1.88338  -0.00016   0.00372  -0.03901  -0.03530  -1.91869
   D73       -0.22124  -0.00001   0.00675  -0.03822  -0.03154  -0.25278
   D74        2.85241  -0.00011   0.00767  -0.03535  -0.02759   2.82482
   D75       -1.06642   0.00000   0.00225  -0.00098   0.00129  -1.06514
   D76        3.08971   0.00001   0.00103   0.00169   0.00273   3.09244
   D77        1.06618   0.00005   0.00157   0.00172   0.00331   1.06950
   D78        1.04180  -0.00001   0.00227  -0.00154   0.00071   1.04251
   D79       -1.08525   0.00000   0.00105   0.00113   0.00215  -1.08310
   D80       -3.10878   0.00004   0.00159   0.00116   0.00274  -3.10604
   D81        3.13375  -0.00003   0.00211  -0.00175   0.00037   3.13412
   D82        1.00670  -0.00002   0.00089   0.00092   0.00181   1.00851
   D83       -1.01682   0.00002   0.00143   0.00095   0.00239  -1.01443
   D84        0.20021   0.00002   0.00699  -0.01558  -0.00858   0.19164
   D85       -2.93329   0.00001   0.00091   0.00144   0.00236  -2.93092
   D86        2.32451   0.00002   0.00797  -0.01793  -0.00995   2.31456
   D87       -0.80899   0.00000   0.00189  -0.00090   0.00099  -0.80800
   D88       -1.92713   0.00000   0.00759  -0.01695  -0.00937  -1.93649
   D89        1.22256  -0.00001   0.00151   0.00007   0.00158   1.22413
   D90       -3.13297   0.00003  -0.00525   0.01313   0.00788  -3.12510
   D91       -0.00987   0.00002  -0.00093   0.00476   0.00383  -0.00604
   D92        0.00161   0.00004   0.00002  -0.00161  -0.00159   0.00002
   D93        3.12472   0.00003   0.00434  -0.00998  -0.00564   3.11908
   D94        3.13294  -0.00005   0.00502  -0.01080  -0.00578   3.12715
   D95       -0.01326   0.00009   0.00879  -0.01555  -0.00676  -0.02003
   D96       -0.00247  -0.00006   0.00037   0.00224   0.00261   0.00014
   D97        3.13452   0.00008   0.00414  -0.00252   0.00163   3.13615
   D98       -0.00016   0.00000  -0.00041   0.00038  -0.00002  -0.00018
   D99        3.05002  -0.00004   0.00061  -0.00189  -0.00128   3.04874
   D100      -3.12492   0.00001  -0.00434   0.00800   0.00366  -3.12126
   D101      -0.07474  -0.00003  -0.00332   0.00573   0.00240  -0.07234
   D102       0.00250   0.00006  -0.00065  -0.00212  -0.00276  -0.00026
   D103      -3.11344   0.00013   0.00592  -0.00833  -0.00242  -3.11586
   D104      -3.13448  -0.00008  -0.00443   0.00266  -0.00177  -3.13625
   D105       0.03277  -0.00001   0.00213  -0.00356  -0.00143   0.03134
   D106      -0.00143  -0.00004   0.00064   0.00107   0.00170   0.00027
   D107      -3.04804   0.00007  -0.00082   0.00514   0.00432  -3.04372
   D108       3.11456  -0.00011  -0.00588   0.00719   0.00130   3.11586
   D109       0.06795   0.00000  -0.00734   0.01127   0.00392   0.07187
   D110       0.51578   0.00023  -0.00999   0.01003   0.00001   0.51579
   D111       2.04325   0.00004  -0.01028   0.01152   0.00123   2.04448
   D112      -2.80787   0.00036  -0.00885   0.00662  -0.00223  -2.81010
   D113      -1.11222  -0.00052  -0.01042  -0.00111  -0.01147  -1.12370
   D114      -2.73678   0.00014  -0.00853   0.00622  -0.00233  -2.73911
   D115      -1.20931  -0.00005  -0.00882   0.00771  -0.00111  -1.21042
   D116       0.22276   0.00027  -0.00739   0.00281  -0.00457   0.21819
   D117       1.91841  -0.00060  -0.00895  -0.00492  -0.01382   1.90459
   D118       0.02073  -0.00001  -0.00966   0.01279   0.00315   0.02388
   D119      -2.33205   0.00005   0.00016   0.00488   0.00510  -2.32695
   D120      -0.02138  -0.00012   0.00055  -0.00099  -0.00040  -0.02178
   D121      -1.56147   0.00009   0.00090  -0.00268  -0.00169  -1.56316
   D122      -2.97581  -0.00018  -0.00041   0.00270   0.00234  -2.97347
   D123       1.61155   0.00067   0.00086   0.00882   0.00970   1.62124
   D124      -2.23122  -0.00007   0.00666  -0.00132   0.00535  -2.22587
   D125       2.51188   0.00015   0.00701  -0.00301   0.00406   2.51593
   D126       1.09753  -0.00012   0.00570   0.00236   0.00809   1.10562
   D127      -0.59829   0.00072   0.00698   0.00849   0.01544  -0.58285
   D128       0.77410   0.00040  -0.00166   0.00522   0.00367   0.77777
   D129      -2.38421   0.00010   0.00053   0.00292   0.00354  -2.38067
   D130       0.10697  -0.00039   0.00348  -0.00565  -0.00214   0.10483
   D131      -3.09152  -0.00048   0.00281  -0.00656  -0.00375  -3.09527
   D132      -3.01854  -0.00010   0.00138  -0.00344  -0.00201  -3.02055
   D133       0.06616  -0.00019   0.00070  -0.00435  -0.00363   0.06253
   D134      -1.16162   0.00015   0.00053  -0.00400  -0.00347  -1.16509
   D135       0.88363   0.00012   0.00031  -0.00418  -0.00386   0.87977
   D136       3.01259   0.00016   0.00040  -0.00385  -0.00345   3.00914
   D137       1.96419  -0.00015   0.00261  -0.00622  -0.00362   1.96057
   D138      -2.27375  -0.00017   0.00239  -0.00639  -0.00401  -2.27776
   D139      -0.14479  -0.00014   0.00248  -0.00607  -0.00360  -0.14839
   D140      -3.14088   0.00060  -0.00314   0.00685   0.00354  -3.13734
   D141       1.39549   0.00049  -0.00207   0.00881   0.00643   1.40193
   D142      -1.49093   0.00039  -0.00117   0.00063  -0.00082  -1.49175
   D143      -0.07927   0.00000  -0.00073   0.00006  -0.00087  -0.08015
   D144      -0.11190  -0.00059   0.06019  -0.28607  -0.22463  -0.33653
   D145      -1.40163  -0.00057  -0.00447   0.00401  -0.00049  -1.40212
   D146       0.61923  -0.00009  -0.00456   0.00565   0.00107   0.62030
   D147       2.69611  -0.00016  -0.00435   0.00552   0.00114   2.69725
   D148       1.79676  -0.00047  -0.00378   0.00491   0.00115   1.79791
   D149      -2.46556   0.00000  -0.00387   0.00656   0.00271  -2.46285
   D150      -0.38868  -0.00007  -0.00365   0.00643   0.00278  -0.38591
   D151       0.70972   0.00017   0.00233  -0.00279  -0.00048   0.70923
   D152      -2.50123   0.00006   0.00234  -0.00841  -0.00608  -2.50731
   D153      -1.36430  -0.00008   0.00170  -0.00426  -0.00258  -1.36688
   D154       1.70794  -0.00020   0.00171  -0.00988  -0.00818   1.69976
   D155       2.86494   0.00008   0.00225  -0.00306  -0.00082   2.86412
   D156      -0.34601  -0.00004   0.00226  -0.00868  -0.00641  -0.35242
   D157       0.96434   0.00005  -0.00257   0.00657   0.00400   0.96834
   D158      -2.10314   0.00020  -0.00267   0.01284   0.01016  -2.09297
   D159       0.00152   0.00007  -0.00321   0.00595   0.00273   0.00425
   D160      -2.91604   0.00009   0.00011   0.00463   0.00474  -2.91130
   D161       3.07155  -0.00005  -0.00315  -0.00001  -0.00316   3.06839
   D162       0.15399  -0.00004   0.00018  -0.00133  -0.00115   0.15284
   D163      -2.77568  -0.00034  -0.00069   0.00026  -0.00041  -2.77609
   D164       0.47056  -0.00014   0.00501  -0.00390   0.00112   0.47167
   D165      -1.21686  -0.00032   0.00217  -0.00515  -0.00289  -1.21976
   D166       1.99491  -0.00016   0.00118  -0.00701  -0.00586   1.98906
   D167      -2.58796   0.00007   0.00104  -0.00656  -0.00553  -2.59348
   D168      -0.50340  -0.00001   0.00127  -0.00748  -0.00621  -0.50961
   D169       1.58193  -0.00019  -0.00005  -0.00727  -0.00732   1.57461
   D170       0.77477   0.00009   0.00435  -0.00791  -0.00356   0.77121
   D171       2.85933   0.00001   0.00459  -0.00883  -0.00424   2.85509
   D172      -1.33853  -0.00017   0.00326  -0.00861  -0.00535  -1.34388
   D173       2.99726  -0.00044   0.06491  -0.29270  -0.22823   2.76904
   D174      -1.54273  -0.00038   0.06380  -0.29483  -0.23127  -1.77399
   D175       1.34576  -0.00023   0.06301  -0.28582  -0.22301   1.12275
   D176      -0.07693   0.00014   0.06273  -0.28574  -0.22336  -0.30029
   D177       1.18342  -0.00035  -0.00792  -0.11073  -0.11863   1.06479
   D178      -3.07186   0.00037  -0.01000  -0.09273  -0.10280   3.10853
   D179      -0.93702  -0.00004   0.00061  -0.10235  -0.10178  -1.03880
   D180      -0.80566  -0.00051  -0.00841  -0.11547  -0.12374  -0.92940
   D181       1.22224   0.00021  -0.01049  -0.09746  -0.10791   1.11434
   D182      -2.92610  -0.00020   0.00013  -0.10709  -0.10689  -3.03299
   D183      -2.90885  -0.00117   0.00098  -0.13293  -0.13195  -3.04080
   D184      -0.88095  -0.00045  -0.00110  -0.11493  -0.11612  -0.99707
   D185       1.25389  -0.00087   0.00951  -0.12455  -0.11510   1.13879
   D186      -2.97668   0.00005  -0.04310   0.02647  -0.01677  -2.99345
   D187      -0.89445   0.00018  -0.04429   0.02979  -0.01453  -0.90899
   D188       1.23267  -0.00090  -0.05881   0.03097  -0.02773   1.20495
   D189      -0.97960   0.00023  -0.04021   0.02842  -0.01193  -0.99154
   D190       1.10262   0.00036  -0.04139   0.03175  -0.00970   1.09292
   D191      -3.05343  -0.00072  -0.05591   0.03292  -0.02289  -3.07633
   D192       1.11489   0.00007  -0.05005   0.04074  -0.00937   1.10552
   D193      -3.08607   0.00020  -0.05123   0.04406  -0.00714  -3.09321
   D194      -0.95894  -0.00088  -0.06575   0.04524  -0.02033  -0.97927
   D195      -2.72726  -0.00081  -0.09803   0.21142   0.11342  -2.61384
   D196       0.44024  -0.00010  -0.11636   0.25143   0.13517   0.57541
   D197       1.37297   0.00021  -0.08795   0.21823   0.13022   1.50319
   D198      -1.74272   0.00092  -0.10629   0.25823   0.15198  -1.59074
   D199      -0.55932  -0.00099  -0.09220   0.20714   0.11485  -0.44447
   D200       2.60818  -0.00028  -0.11053   0.24715   0.13660   2.74478
   D201      -2.18040  -0.00095   0.00771  -0.09776  -0.09011  -2.27051
   D202       0.93497  -0.00170   0.02613  -0.13857  -0.11237   0.82259
   D203      -0.02515  -0.00046   0.00272  -0.03096  -0.02821  -0.05336
   D204       3.07990  -0.00046   0.01611  -0.03241  -0.01627   3.06363
   D205      -3.14075   0.00019  -0.01565   0.00914  -0.00654   3.13590
   D206      -0.03570   0.00020  -0.00225   0.00769   0.00540  -0.03030
         Item               Value     Threshold  Converged?
 Maximum Force            0.004780     0.000450     NO 
 RMS     Force            0.000486     0.000300     NO 
 Maximum Displacement     1.576119     0.001800     NO 
 RMS     Displacement     0.205186     0.001200     NO 
 Predicted change in Energy=-7.213363D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.794367   -0.875582    0.125412
      2          6           0        6.117057    0.524139   -0.442191
      3          6           0        5.161445    1.624087    0.068295
      4          6           0        3.720632    1.457114   -0.420883
      5          8           0        3.470869    0.983841   -1.580683
      6          8           0        2.759509    1.853376    0.414068
      7          6           0        2.608826   -3.857149   -3.143485
      8          6           0        1.248545   -3.686908   -3.851029
      9          6           0        0.346961   -2.695541   -3.164364
     10          6           0        0.463156   -1.972810   -1.987272
     11          7           0       -0.886872   -2.296139   -3.708529
     12          6           0       -1.461631   -1.369627   -2.874409
     13          7           0       -0.666075   -1.154464   -1.819148
     14          6           0       -3.913546   -4.386857    1.913584
     15          6           0       -4.646902   -3.070388    2.248996
     16          6           0       -3.918033   -1.856222    1.737409
     17          6           0       -2.844312   -1.711036    0.872846
     18          7           0       -4.245551   -0.544437    2.121577
     19          6           0       -3.384343    0.328933    1.495126
     20          7           0       -2.524218   -0.354281    0.731811
     21          1           0        4.797534   -1.199302   -0.198842
     22          1           0        5.824750   -0.874394    1.225209
     23          1           0        6.521004   -1.618842   -0.226906
     24          1           0        7.147312    0.800190   -0.174447
     25          1           0        6.059000    0.492910   -1.536769
     26          1           0        5.157902    1.674000    1.164353
     27          1           0        5.510682    2.603684   -0.293227
     28          1           0        3.154036   -2.906930   -3.101282
     29          1           0        3.227875   -4.580293   -3.685878
     30          1           0        2.479700   -4.227764   -2.118883
     31          1           0        1.422553   -3.359448   -4.887181
     32          1           0        0.745372   -4.663980   -3.913037
     33          1           0        1.266041   -1.963080   -1.270583
     34          1           0       -1.275442   -2.625049   -4.583225
     35          1           0       -2.396246   -0.866989   -3.059940
     36          1           0       -3.817608   -4.523462    0.829483
     37          1           0       -2.909131   -4.402869    2.352599
     38          1           0       -4.470936   -5.243386    2.308633
     39          1           0       -4.769070   -2.992149    3.339704
     40          1           0       -5.661840   -3.103344    1.825172
     41          1           0       -2.277241   -2.473298    0.366154
     42          1           0       -4.995041   -0.286525    2.751168
     43          1           0       -3.386594    1.398832    1.621292
     44          8           0        0.788239    1.391369   -0.985270
     45          1           0        1.335655    1.054987   -1.732631
     46          1           0        1.571420    1.661205   -0.266843
     47          6           0       -2.978690    2.487765   -1.747236
     48          8           0       -2.295970    1.418457   -1.755337
     49          7           0       -2.459602    3.683784   -1.342356
     50          6           0       -1.045609    3.877233   -1.003077
     51          6           0       -0.679367    3.403059    0.410197
     52          8           0       -1.168726    2.316758    0.870510
     53          7           0        0.235773    4.141106    1.072256
     54          1           0       -0.424350    3.256899   -1.662467
     55          1           0       -0.789404    4.930591   -1.156467
     56          1           0       -3.071382    4.490957   -1.321964
     57          1           0        0.622222    4.957103    0.609267
     58          6           0        0.910755    3.690463    2.305632
     59          1           0        1.134715    4.558247    2.934116
     60          1           0        0.241807    3.015268    2.843264
     61          1           0        1.831888    3.158337    2.037579
     62          6           0       -4.422512    2.491769   -2.215375
     63          1           0       -4.449435    2.282656   -3.291325
     64          1           0       -4.968084    1.688055   -1.710880
     65          1           0       -4.933225    3.443011   -2.034240
     66         30           0       -0.850940    0.380579   -0.359610
     67          6           0        3.075806   -1.829114    3.386034
     68          1           0        3.171076   -1.043236    4.153539
     69          1           0        4.104267   -2.167758    3.208353
     70          6           0        2.527556   -1.257274    2.065999
     71          1           0        3.197508   -0.489490    1.651511
     72          1           0        2.471128   -2.044032    1.305364
     73          8           0        0.407495   -0.611829    1.077985
     74          6           0        1.161686   -0.590373    2.099478
     75          7           0        0.784425    0.078950    3.225619
     76          1           0        1.368285    0.103020    4.048594
     77          1           0       -0.093453    0.581361    3.228363
     78          6           0        2.231691   -3.005878    3.916747
     79          1           0        2.264068   -3.847052    3.212228
     80          1           0        2.610441   -3.364705    4.879493
     81          1           0        1.180712   -2.717539    4.042491
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0965677      0.0748019      0.0681416
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4785.3492822294 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32965 LenP2D=  118528.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999892    0.013672    0.001213    0.005198 Ang=   1.68 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97897244     A.U. after   14 cycles
            NFock= 14  Conv=0.31D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32965 LenP2D=  118528.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000156266   -0.000062938   -0.000272923
      3        6           0.000184182   -0.000340283    0.000038209
      4        6          -0.000568015    0.000774747    0.001017292
      5        8          -0.000133208   -0.000733792   -0.000664632
      6        8           0.000443841    0.000324196   -0.000124890
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000023966    0.000028983   -0.000025124
      9        6          -0.000047337    0.000314177    0.000345861
     10        6           0.000359527   -0.000136056   -0.000122985
     11        7           0.000087676   -0.000283433   -0.000107174
     12        6           0.000080964    0.000400784    0.000041659
     13        7          -0.000172227    0.000076353    0.000140495
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000063481   -0.000002724    0.000074798
     16        6          -0.000301342    0.000042648   -0.000802794
     17        6          -0.000500482   -0.000238129    0.000147314
     18        7           0.000022019    0.000268562    0.001094072
     19        6           0.000004975   -0.000802965   -0.000303843
     20        7           0.000027484    0.000293908    0.000543410
     21        1           0.000239590   -0.000347772    0.000045689
     22        1          -0.000009133    0.000006278   -0.000075613
     23        1           0.000022087   -0.000128276    0.000075530
     24        1           0.000000074   -0.000152619    0.000022201
     25        1           0.000010288   -0.000050285    0.000091999
     26        1           0.000166822   -0.000028192   -0.000075858
     27        1           0.000141549    0.000110084   -0.000038466
     28        1           0.000026768    0.000014657   -0.000097180
     29        1          -0.000040836   -0.000028649   -0.000042288
     30        1          -0.000032905    0.000026943   -0.000012408
     31        1          -0.000011642   -0.000063166    0.000035613
     32        1          -0.000014627   -0.000016551   -0.000026690
     33        1          -0.000112714    0.000006532   -0.000034913
     34        1           0.000051951   -0.000053805   -0.000021100
     35        1          -0.000001372   -0.000022816   -0.000014665
     36        1           0.000004585    0.000016149    0.000064643
     37        1          -0.000114950    0.000005597   -0.000083032
     38        1           0.000064262    0.000075069   -0.000006464
     39        1          -0.000084732    0.000008105   -0.000031248
     40        1           0.000042214    0.000049028    0.000082518
     41        1           0.000052909   -0.000093335    0.000059171
     42        1          -0.000230273   -0.000005132   -0.000185571
     43        1           0.000009400    0.000011390   -0.000199164
     44        8          -0.000898880    0.001070978    0.000421803
     45        1           0.000220034    0.000448191    0.000335606
     46        1          -0.000141603   -0.000904958   -0.000726081
     47        6           0.000681531   -0.000587756   -0.000268532
     48        8          -0.000244169    0.000383261    0.000230691
     49        7          -0.000367014    0.000266990    0.000147716
     50        6           0.000141561   -0.000338087   -0.000106699
     51        6          -0.000023980   -0.000643725    0.000380974
     52        8          -0.000116951    0.000645692   -0.001448617
     53        7          -0.000072295    0.000253737   -0.000217669
     54        1          -0.000046292   -0.000115855    0.000205454
     55        1          -0.000109518    0.000008467   -0.000018179
     56        1          -0.000081779    0.000006277   -0.000059834
     57        1           0.000069494    0.000203342    0.000018025
     58        6          -0.000632073    0.000725515    0.000534249
     59        1           0.000118342   -0.000066631   -0.000007399
     60        1          -0.000159628    0.000591473    0.000174763
     61        1           0.000048026   -0.000493360   -0.000467970
     62        6          -0.000061169   -0.000040023   -0.000004777
     63        1           0.000008801   -0.000002377    0.000058396
     64        1          -0.000047241    0.000009122   -0.000029853
     65        1           0.000009678    0.000010329    0.000009607
     66       30           0.002315571   -0.000832004   -0.000570953
     67        6          -0.000287417    0.000720049   -0.001823069
     68        1           0.001299315    0.000172053    0.000549574
     69        1          -0.000211867   -0.000653957    0.000753142
     70        6          -0.001156310    0.002390736    0.004178179
     71        1          -0.000252050   -0.000084472   -0.001803886
     72        1           0.000637069   -0.000625548   -0.000749518
     73        8          -0.001341922   -0.000960474   -0.000234317
     74        6           0.001449480    0.001336409    0.000608421
     75        7          -0.000318107   -0.002742864    0.000575346
     76        1          -0.001152792    0.000093716   -0.000618095
     77        1           0.001006918    0.000914293    0.001044156
     78        6          -0.000857281   -0.000815514    0.000460874
     79        1           0.000281875   -0.000207194    0.000041234
     80        1           0.000274796   -0.000058820   -0.001088539
     81        1           0.000817134   -0.000167919   -0.001297252
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004178179 RMS     0.000597192

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003972382 RMS     0.000552432
 Search for a local minimum.
 Step number  17 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17
 DE= -6.56D-04 DEPred=-7.21D-04 R= 9.10D-01
 TightC=F SS=  1.41D+00  RLast= 7.25D-01 DXNew= 5.0454D+00 2.1744D+00
 Trust test= 9.10D-01 RLast= 7.25D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00114   0.00140   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00256   0.00348   0.00371   0.00450
     Eigenvalues ---    0.00546   0.00547   0.00677   0.00700   0.00731
     Eigenvalues ---    0.00774   0.00838   0.00853   0.01002   0.01078
     Eigenvalues ---    0.01217   0.01237   0.01316   0.01339   0.01366
     Eigenvalues ---    0.01388   0.01508   0.01558   0.01600   0.01808
     Eigenvalues ---    0.01826   0.01886   0.01917   0.01965   0.01983
     Eigenvalues ---    0.02104   0.02125   0.02240   0.02255   0.02271
     Eigenvalues ---    0.02281   0.02642   0.02710   0.02860   0.02942
     Eigenvalues ---    0.03371   0.03399   0.03446   0.03559   0.03762
     Eigenvalues ---    0.03851   0.04037   0.04097   0.04572   0.04647
     Eigenvalues ---    0.04792   0.04888   0.05190   0.05222   0.05387
     Eigenvalues ---    0.05393   0.05405   0.05419   0.05428   0.05468
     Eigenvalues ---    0.05497   0.05515   0.05532   0.05536   0.05771
     Eigenvalues ---    0.06688   0.06904   0.06961   0.07074   0.07482
     Eigenvalues ---    0.07518   0.07588   0.07657   0.07836   0.08113
     Eigenvalues ---    0.08345   0.08391   0.08547   0.09038   0.09366
     Eigenvalues ---    0.09438   0.09516   0.09676   0.09719   0.10052
     Eigenvalues ---    0.10102   0.10657   0.10772   0.12127   0.12259
     Eigenvalues ---    0.12550   0.12766   0.12850   0.13006   0.13292
     Eigenvalues ---    0.13327   0.13699   0.14268   0.14616   0.14746
     Eigenvalues ---    0.15419   0.15615   0.15756   0.15824   0.15957
     Eigenvalues ---    0.15974   0.15984   0.15986   0.15992   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16002   0.16004   0.16014   0.16020
     Eigenvalues ---    0.16087   0.16108   0.16464   0.16619   0.19677
     Eigenvalues ---    0.19953   0.20746   0.21249   0.21581   0.21763
     Eigenvalues ---    0.21855   0.22105   0.22237   0.22416   0.22643
     Eigenvalues ---    0.22853   0.22884   0.23499   0.23622   0.23662
     Eigenvalues ---    0.24538   0.24631   0.24891   0.24995   0.25439
     Eigenvalues ---    0.26572   0.27193   0.27713   0.28028   0.28086
     Eigenvalues ---    0.28201   0.28261   0.28458   0.28670   0.29621
     Eigenvalues ---    0.30708   0.31192   0.31610   0.32256   0.33311
     Eigenvalues ---    0.33582   0.33630   0.33668   0.33684   0.33753
     Eigenvalues ---    0.33758   0.33772   0.33857   0.33915   0.33988
     Eigenvalues ---    0.34003   0.34030   0.34044   0.34060   0.34071
     Eigenvalues ---    0.34094   0.34115   0.34144   0.34167   0.34170
     Eigenvalues ---    0.34253   0.34286   0.34287   0.34301   0.34348
     Eigenvalues ---    0.34640   0.34724   0.35240   0.36237   0.36302
     Eigenvalues ---    0.36318   0.36349   0.36692   0.37113   0.37161
     Eigenvalues ---    0.37233   0.37242   0.37277   0.37474   0.38375
     Eigenvalues ---    0.39219   0.39831   0.42385   0.42621   0.45161
     Eigenvalues ---    0.45231   0.45471   0.45553   0.45603   0.45622
     Eigenvalues ---    0.47700   0.48649   0.48732   0.48951   0.49214
     Eigenvalues ---    0.49407   0.54883   0.55361   0.55782   0.56719
     Eigenvalues ---    0.70969   0.71499   0.73799   0.760131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-3.37376153D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.66296   -0.21070    0.20108    0.14212    0.20454
 Iteration  1 RMS(Cart)=  0.11031366 RMS(Int)=  0.00474678
 Iteration  2 RMS(Cart)=  0.01243867 RMS(Int)=  0.00006436
 Iteration  3 RMS(Cart)=  0.00013070 RMS(Int)=  0.00005640
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00005640
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00029   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00070   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00018   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00011   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00009   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00015   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00005   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00004   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00007   0.00000   0.00000   0.00000  -2.60749
    R1        2.91871  -0.00031  -0.00069  -0.00054  -0.00119   2.91752
    R2        2.07320   0.00032   0.00087   0.00000   0.00085   2.07406
    R3        2.07911   0.00008  -0.00001   0.00019   0.00016   2.07927
    R4        2.07402   0.00010   0.00023   0.00010   0.00036   2.07439
    R5        2.91758   0.00015   0.00057   0.00011   0.00065   2.91823
    R6        2.07811  -0.00004  -0.00015   0.00008  -0.00008   2.07803
    R7        2.07220   0.00010   0.00020   0.00006   0.00027   2.07246
    R8        2.89265  -0.00030  -0.00044  -0.00024  -0.00071   2.89194
    R9        2.07341   0.00008  -0.00006   0.00010   0.00004   2.07345
   R10        2.08065   0.00002  -0.00018   0.00028   0.00010   2.08075
   R11        2.41375  -0.00024  -0.00101   0.00081  -0.00015   2.41360
   R12        2.51974   0.00045   0.00115  -0.00038   0.00074   2.52048
   R13        4.04741   0.00016   0.00111   0.00204   0.00319   4.05060
   R14        2.61311  -0.00029   0.00672  -0.00657   0.00008   2.61319
   R15        2.91531   0.00012  -0.00012   0.00042   0.00029   2.91559
   R16        2.07177   0.00000  -0.00004   0.00008   0.00004   2.07182
   R17        2.07039   0.00003  -0.00004   0.00013   0.00004   2.07043
   R18        2.07340   0.00000  -0.00007   0.00009   0.00007   2.07346
   R19        2.84539   0.00007  -0.00003  -0.00008  -0.00006   2.84532
   R20        2.07966   0.00003  -0.00002   0.00010   0.00008   2.07974
   R21        2.08016   0.00001   0.00005   0.00001   0.00005   2.08021
   R22        2.61943  -0.00005  -0.00037   0.00030   0.00000   2.61943
   R23        2.65772   0.00004  -0.00014   0.00003  -0.00013   2.65760
   R24        2.65445  -0.00023   0.00025  -0.00078  -0.00047   2.65398
   R25        2.03386   0.00010   0.00037  -0.00004   0.00033   2.03419
   R26        2.59418   0.00023   0.00031   0.00019   0.00047   2.59465
   R27        1.91251   0.00002   0.00000   0.00010   0.00010   1.91261
   R28        2.53024   0.00004  -0.00034   0.00042   0.00008   2.53032
   R29        2.03580  -0.00002  -0.00015   0.00015   0.00000   2.03580
   R30        4.01796  -0.00017  -0.00687   0.00259  -0.00423   4.01373
   R31        2.91741  -0.00013  -0.00030   0.00024  -0.00009   2.91732
   R32        2.07280   0.00006  -0.00003   0.00012   0.00011   2.07291
   R33        2.07168   0.00014   0.00035   0.00014   0.00047   2.07215
   R34        2.07043  -0.00001  -0.00019   0.00016  -0.00001   2.07041
   R35        2.84539  -0.00013   0.00022  -0.00034  -0.00013   2.84525
   R36        2.07929   0.00002   0.00010  -0.00008   0.00001   2.07930
   R37        2.07940   0.00008  -0.00015   0.00034   0.00020   2.07960
   R38        2.61945   0.00018   0.00177  -0.00116   0.00062   2.62007
   R39        2.65615  -0.00017   0.00055  -0.00055  -0.00002   2.65613
   R40        2.64773   0.00013   0.00098  -0.00024   0.00074   2.64847
   R41        2.03473   0.00007   0.00030   0.00004   0.00034   2.03507
   R42        2.60268  -0.00078  -0.00071  -0.00071  -0.00143   2.60125
   R43        1.91286  -0.00009   0.00005  -0.00014  -0.00010   1.91277
   R44        2.52775  -0.00051  -0.00028  -0.00035  -0.00063   2.52712
   R45        2.03583   0.00001   0.00005  -0.00009  -0.00003   2.03580
   R46        4.02253  -0.00086   0.00278  -0.00686  -0.00408   4.01845
   R47        1.86247  -0.00002  -0.00024   0.00010  -0.00017   1.86231
   R48        2.07209   0.00007  -0.00275   0.00250  -0.00031   2.07179
   R49        3.82643   0.00102   0.01175  -0.00515   0.00656   3.83299
   R50        2.39749  -0.00064   0.00088  -0.00089  -0.00002   2.39747
   R51        2.57990   0.00008  -0.00027  -0.00032  -0.00062   2.57928
   R52        2.86827  -0.00007   0.00003  -0.00017  -0.00014   2.86813
   R53        4.27319  -0.00028   0.00132   0.00032   0.00164   4.27483
   R54        2.77211   0.00002   0.00106  -0.00134  -0.00030   2.77181
   R55        1.91434  -0.00005  -0.00002   0.00001  -0.00002   1.91432
   R56        2.90079   0.00023  -0.00026   0.00031   0.00009   2.90087
   R57        2.07489   0.00020  -0.00009   0.00024   0.00015   2.07504
   R58        2.06900   0.00004  -0.00002   0.00014   0.00012   2.06911
   R59        2.41368   0.00101   0.00027   0.00153   0.00184   2.41552
   R60        2.54974   0.00108  -0.00022   0.00102   0.00081   2.55055
   R61        4.37624   0.00130  -0.00846   0.01283   0.00436   4.38061
   R62        1.91745   0.00012   0.00003   0.00018   0.00021   1.91766
   R63        2.79008  -0.00016   0.00042  -0.00103  -0.00061   2.78947
   R64        2.06854  -0.00008  -0.00022   0.00003  -0.00020   2.06834
   R65        2.06355  -0.00050   0.00021  -0.00102  -0.00081   2.06275
   R66        2.07311   0.00019   0.00008   0.00036   0.00044   2.07354
   R67        2.07192   0.00006  -0.00001   0.00014   0.00013   2.07205
   R68        2.06847  -0.00002  -0.00002   0.00003   0.00001   2.06848
   R69        2.06880   0.00001  -0.00007   0.00008   0.00001   2.06881
   R70        4.06849  -0.00026   0.01244  -0.01180   0.00063   4.06913
   R71        2.08363  -0.00030  -0.00364   0.00356  -0.00008   2.08355
   R72        2.07352   0.00047   0.00058   0.00065   0.00123   2.07475
   R73        2.90924   0.00219   0.00575   0.00121   0.00696   2.91620
   R74        2.91469   0.00188   0.00409   0.00291   0.00700   2.92169
   R75        2.07881  -0.00059  -0.00023  -0.00040  -0.00063   2.07817
   R76        2.07073   0.00007   0.00195   0.00010   0.00204   2.07277
   R77        2.87305  -0.00071  -0.00357   0.00505   0.00148   2.87454
   R78        2.39981  -0.00148   0.00270  -0.00303  -0.00034   2.39948
   R79        2.57621  -0.00193  -0.00015  -0.00088  -0.00102   2.57519
   R80        1.90737   0.00112   0.00043   0.00165   0.00208   1.90945
   R81        1.91142   0.00148   0.00036   0.00310   0.00346   1.91488
   R82        2.07437   0.00019  -0.00130   0.00277   0.00147   2.07584
   R83        2.06931   0.00097   0.00110   0.00174   0.00284   2.07214
   R84        2.07312   0.00069   0.00214   0.00080   0.00294   2.07605
    A1        1.92690   0.00035   0.00006   0.00143   0.00149   1.92839
    A2        1.93972  -0.00005   0.00029  -0.00036  -0.00007   1.93965
    A3        1.93632  -0.00001   0.00039  -0.00046  -0.00010   1.93621
    A4        1.89743  -0.00010  -0.00110   0.00068  -0.00038   1.89704
    A5        1.88269  -0.00022  -0.00012  -0.00098  -0.00110   1.88158
    A6        1.87899   0.00001   0.00045  -0.00035   0.00009   1.87908
    A7        1.97667   0.00008  -0.00241   0.00283   0.00032   1.97699
    A8        1.91108  -0.00012   0.00035  -0.00130  -0.00093   1.91015
    A9        1.90706  -0.00004   0.00044  -0.00046   0.00002   1.90708
   A10        1.89708   0.00009   0.00189  -0.00121   0.00071   1.89779
   A11        1.89396  -0.00003  -0.00061   0.00048  -0.00010   1.89386
   A12        1.87526   0.00001   0.00047  -0.00047  -0.00002   1.87524
   A13        1.98146   0.00018  -0.00385   0.00369  -0.00021   1.98125
   A14        1.94412   0.00009  -0.00093   0.00188   0.00095   1.94507
   A15        1.90601   0.00001   0.00191  -0.00269  -0.00074   1.90527
   A16        1.89775  -0.00018  -0.00093   0.00003  -0.00086   1.89690
   A17        1.86573  -0.00013   0.00300  -0.00281   0.00019   1.86593
   A18        1.86351   0.00001   0.00124  -0.00054   0.00069   1.86420
   A19        2.11139   0.00006   0.00084  -0.00091  -0.00002   2.11137
   A20        2.03302  -0.00019  -0.00109   0.00123   0.00011   2.03313
   A21        2.13856   0.00014   0.00030  -0.00043  -0.00002   2.13854
   A22        1.82043  -0.00011   0.00007   0.00042   0.00061   1.82104
   A23        1.84385  -0.00008   0.00019  -0.00268  -0.00249   1.84136
   A24        1.93960   0.00003   0.00022  -0.00020   0.00002   1.93963
   A25        1.92197   0.00008   0.00007   0.00051   0.00061   1.92258
   A26        1.94099   0.00001   0.00021  -0.00026  -0.00007   1.94092
   A27        1.88614  -0.00001   0.00004   0.00012   0.00019   1.88633
   A28        1.89161  -0.00007  -0.00064   0.00008  -0.00059   1.89102
   A29        1.88163  -0.00004   0.00008  -0.00026  -0.00018   1.88145
   A30        1.97302  -0.00019  -0.00040  -0.00140  -0.00168   1.97135
   A31        1.90205  -0.00002   0.00044  -0.00003   0.00035   1.90240
   A32        1.90809   0.00009  -0.00018   0.00020  -0.00001   1.90809
   A33        1.90513   0.00009   0.00036   0.00057   0.00090   1.90602
   A34        1.91389   0.00007  -0.00016   0.00055   0.00035   1.91424
   A35        1.85809  -0.00003  -0.00003   0.00022   0.00020   1.85828
   A36        2.31905  -0.00037  -0.00067  -0.00167  -0.00222   2.31683
   A37        2.13629   0.00034   0.00046   0.00181   0.00216   2.13845
   A38        1.82765   0.00003   0.00023  -0.00009   0.00012   1.82777
   A39        1.91560   0.00004  -0.00029   0.00019  -0.00012   1.91547
   A40        2.25586  -0.00006   0.00082  -0.00089  -0.00005   2.25580
   A41        2.11150   0.00001  -0.00061   0.00066   0.00007   2.11156
   A42        1.90062  -0.00007   0.00001  -0.00006  -0.00004   1.90059
   A43        2.18822   0.00004   0.00029  -0.00006   0.00022   2.18844
   A44        2.19412   0.00003  -0.00029   0.00007  -0.00022   2.19390
   A45        1.91619  -0.00010  -0.00030  -0.00012  -0.00040   1.91579
   A46        2.18155   0.00004   0.00052  -0.00044   0.00007   2.18162
   A47        2.18490   0.00005  -0.00013   0.00056   0.00042   2.18532
   A48        1.86471   0.00009   0.00034   0.00007   0.00040   1.86511
   A49        2.18055  -0.00013  -0.00734   0.00408  -0.00313   2.17741
   A50        2.22102   0.00002   0.00586  -0.00357   0.00220   2.22322
   A51        1.94172  -0.00002  -0.00005  -0.00011  -0.00016   1.94156
   A52        1.93978   0.00002   0.00130  -0.00072   0.00061   1.94039
   A53        1.92478  -0.00014  -0.00061  -0.00011  -0.00072   1.92406
   A54        1.89003   0.00003   0.00000   0.00017   0.00017   1.89020
   A55        1.87917   0.00007  -0.00020   0.00028   0.00005   1.87922
   A56        1.88630   0.00006  -0.00049   0.00054   0.00006   1.88636
   A57        1.96477   0.00014   0.00168  -0.00068   0.00098   1.96574
   A58        1.90577  -0.00009   0.00049  -0.00004   0.00044   1.90621
   A59        1.90596   0.00003  -0.00069   0.00024  -0.00043   1.90553
   A60        1.91050  -0.00005   0.00099  -0.00074   0.00025   1.91075
   A61        1.91747  -0.00009  -0.00232   0.00095  -0.00137   1.91610
   A62        1.85618   0.00006  -0.00026   0.00034   0.00008   1.85625
   A63        2.30681   0.00032   0.00102   0.00017   0.00125   2.30806
   A64        2.14946  -0.00029  -0.00106  -0.00008  -0.00110   2.14836
   A65        1.82680  -0.00003   0.00005  -0.00011  -0.00004   1.82676
   A66        1.91896  -0.00039  -0.00095   0.00018  -0.00079   1.91817
   A67        2.24889   0.00012   0.00064  -0.00040   0.00027   2.24917
   A68        2.11512   0.00026   0.00040   0.00016   0.00060   2.11572
   A69        1.89842   0.00015   0.00005   0.00029   0.00032   1.89874
   A70        2.18991  -0.00004   0.00039  -0.00031   0.00010   2.19002
   A71        2.19484  -0.00011  -0.00046   0.00003  -0.00041   2.19443
   A72        1.91532   0.00012   0.00053  -0.00024   0.00031   1.91563
   A73        2.18363  -0.00018   0.00058  -0.00082  -0.00019   2.18344
   A74        2.18392   0.00006  -0.00147   0.00118  -0.00025   2.18367
   A75        1.86528   0.00015   0.00031  -0.00011   0.00019   1.86548
   A76        2.17182  -0.00033   0.00859  -0.00669   0.00193   2.17376
   A77        2.24174   0.00017  -0.00879   0.00609  -0.00272   2.23902
   A78        1.75596   0.00013   0.00022  -0.00160  -0.00134   1.75463
   A79        2.11013  -0.00002   0.01158  -0.00178   0.00986   2.11999
   A80        2.09278  -0.00025  -0.01014  -0.00070  -0.01092   2.08186
   A81        2.10745  -0.00001   0.00103  -0.00285  -0.00188   2.10557
   A82        2.13609  -0.00101   0.00025  -0.00333  -0.00306   2.13303
   A83        2.10848   0.00044  -0.00052   0.00167   0.00114   2.10961
   A84        2.03850   0.00057   0.00024   0.00161   0.00184   2.04034
   A85        2.38443   0.00051  -0.00567   0.00128  -0.00438   2.38004
   A86        2.15390  -0.00035   0.00139  -0.00466  -0.00324   2.15066
   A87        2.06507   0.00023  -0.00066   0.00233   0.00167   2.06674
   A88        2.06279   0.00011  -0.00045   0.00181   0.00138   2.06417
   A89        1.98469   0.00061  -0.00167   0.00292   0.00123   1.98593
   A90        1.90921  -0.00026   0.00114  -0.00130  -0.00015   1.90907
   A91        1.89656  -0.00008   0.00013  -0.00010   0.00003   1.89659
   A92        1.81666   0.00035   0.00031   0.00001   0.00034   1.81699
   A93        1.95018  -0.00064   0.00034  -0.00112  -0.00079   1.94939
   A94        1.90394   0.00002  -0.00018  -0.00055  -0.00074   1.90320
   A95        2.09799  -0.00004  -0.00183   0.00182   0.00006   2.09805
   A96        2.03154  -0.00217   0.00299  -0.00793  -0.00500   2.02654
   A97        2.15105   0.00223  -0.00111   0.00664   0.00548   2.15653
   A98        2.05676  -0.00188  -0.00042  -0.00577  -0.00617   2.05059
   A99        2.06499  -0.00087   0.00007  -0.00227  -0.00220   2.06279
   A100       2.15678   0.00160  -0.00121   0.00563   0.00441   2.16119
   A101       2.04038  -0.00068   0.00095  -0.00273  -0.00178   2.03860
   A102       1.90837  -0.00009   0.00020  -0.00018   0.00002   1.90839
   A103       1.89648  -0.00035  -0.00058  -0.00147  -0.00205   1.89443
   A104       1.90477   0.00087   0.00060   0.00214   0.00274   1.90751
   A105       1.91011  -0.00016   0.00044  -0.00224  -0.00180   1.90831
   A106       1.93161  -0.00005   0.00004   0.00149   0.00153   1.93314
   A107       1.91214  -0.00022  -0.00072   0.00021  -0.00051   1.91163
   A108       1.90236   0.00003   0.00005   0.00017   0.00021   1.90258
   A109       1.90714  -0.00008   0.00027  -0.00064  -0.00036   1.90678
   A110       1.97689   0.00002  -0.00040   0.00037  -0.00003   1.97686
   A111       1.87551   0.00003  -0.00007   0.00011   0.00004   1.87554
   A112       1.89298  -0.00002   0.00010   0.00004   0.00014   1.89312
   A113       1.90628   0.00002   0.00006  -0.00005   0.00001   1.90629
   A114       1.74271   0.00001   0.00090  -0.00064   0.00034   1.74305
   A115       1.64878  -0.00008   0.00515  -0.00385   0.00128   1.65006
   A116       1.53402  -0.00046  -0.00229   0.00076  -0.00157   1.53244
   A117       1.64562   0.00045  -0.00518   0.00442  -0.00068   1.64494
   A118       1.54339   0.00045   0.00394  -0.00227   0.00163   1.54502
   A119       1.47908   0.00107  -0.00442   0.01230   0.00787   1.48695
   A120       1.52876  -0.00122  -0.00658   0.00219  -0.00448   1.52428
   A121       1.66843   0.00000  -0.00252   0.00893   0.00649   1.67492
   A122       1.42817  -0.00092  -0.00164  -0.00674  -0.00844   1.41973
   A123       1.53403   0.00079   0.00690  -0.00993  -0.00310   1.53093
   A124       1.42673   0.00042   0.00411   0.00175   0.00586   1.43259
   A125       1.68193  -0.00029   0.00331  -0.00616  -0.00281   1.67912
   A126       1.82524   0.00122   0.01026  -0.00180   0.00856   1.83380
   A127       1.94215  -0.00148  -0.00893   0.00097  -0.00785   1.93430
   A128       1.93004  -0.00133  -0.00431   0.00125  -0.00302   1.92701
   A129       1.88555  -0.00154  -0.01177  -0.00042  -0.01235   1.87320
   A130       1.91051  -0.00108  -0.01186   0.00297  -0.00902   1.90148
   A131       1.96441   0.00397   0.02510  -0.00284   0.02218   1.98659
   A132       1.94490  -0.00093  -0.00756  -0.00316  -0.01066   1.93424
   A133       1.92499   0.00014  -0.00512   0.00259  -0.00246   1.92254
   A134       2.05329  -0.00144   0.00623  -0.00753  -0.00131   2.05198
   A135       1.84516   0.00067   0.00030   0.00677   0.00712   1.85228
   A136       1.82273   0.00129   0.00485  -0.00024   0.00453   1.82726
   A137       1.85873   0.00057   0.00137   0.00312   0.00446   1.86319
   A138       2.63924  -0.00329   0.02211  -0.02113   0.00106   2.64030
   A139       2.10414   0.00341  -0.00157   0.00625   0.00467   2.10882
   A140       2.07392  -0.00185   0.00416  -0.00626  -0.00211   2.07181
   A141       2.10413  -0.00154  -0.00246   0.00054  -0.00193   2.10220
   A142       2.12371  -0.00021   0.00201  -0.00489  -0.00319   2.12052
   A143       2.07863  -0.00057  -0.00255   0.00009  -0.00276   2.07588
   A144       2.08059   0.00077   0.00066   0.00320   0.00355   2.08414
   A145       1.92588   0.00028   0.00283   0.00167   0.00458   1.93046
   A146       1.94253  -0.00001  -0.00828   0.00417  -0.00417   1.93836
   A147       1.94251   0.00116   0.01839  -0.00702   0.01140   1.95390
   A148       1.87860  -0.00008   0.00151  -0.00191  -0.00040   1.87820
   A149       1.87888  -0.00038  -0.00136   0.00436   0.00316   1.88204
   A150       1.89306  -0.00105  -0.01388  -0.00113  -0.01513   1.87793
   A151       2.89961  -0.00008  -0.00192   0.00706   0.00524   2.90485
   A152       3.22179   0.00107  -0.00352   0.01166   0.00821   3.23000
   A153       3.39149  -0.00007   0.00605  -0.00449   0.00162   3.39311
   A154       3.17964  -0.00001  -0.00747   0.00518  -0.00225   3.17738
   A155       3.11381   0.00071   0.01716  -0.00543   0.01172   3.12554
   A156       3.32588   0.00002  -0.00213  -0.00218  -0.00431   3.32158
   A157       3.20247   0.00034   0.00068   0.00699   0.00772   3.21020
   A158       3.20558   0.00079   0.00397  -0.00080   0.00328   3.20886
    D1        1.09805   0.00001  -0.00685   0.00368  -0.00314   1.09492
    D2       -3.06485   0.00010  -0.00581   0.00311  -0.00269  -3.06754
    D3       -1.01534   0.00002  -0.00478   0.00151  -0.00323  -1.01858
    D4       -1.00890  -0.00007  -0.00569   0.00211  -0.00361  -1.01251
    D5        1.11138   0.00002  -0.00465   0.00153  -0.00316   1.10822
    D6       -3.12229  -0.00006  -0.00363  -0.00006  -0.00371  -3.12600
    D7       -3.09890  -0.00004  -0.00671   0.00309  -0.00361  -3.10251
    D8       -0.97862   0.00005  -0.00567   0.00252  -0.00316  -0.98178
    D9        1.07089  -0.00003  -0.00465   0.00093  -0.00371   1.06718
   D10       -1.16091  -0.00001   0.00668  -0.01586  -0.00916  -1.17006
   D11        0.98837  -0.00004   0.00189  -0.01159  -0.00971   0.97865
   D12        3.04236   0.00003   0.00405  -0.01281  -0.00876   3.03361
   D13        2.99416   0.00002   0.00650  -0.01521  -0.00869   2.98547
   D14       -1.13975  -0.00001   0.00171  -0.01094  -0.00924  -1.14900
   D15        0.91424   0.00006   0.00387  -0.01216  -0.00829   0.90595
   D16        0.95986  -0.00003   0.00524  -0.01425  -0.00899   0.95087
   D17        3.10913  -0.00006   0.00046  -0.00998  -0.00955   3.09959
   D18       -1.12005   0.00002   0.00261  -0.01120  -0.00859  -1.12865
   D19       -0.60040   0.00028  -0.02232   0.02918   0.00681  -0.59359
   D20        2.56261   0.00002  -0.03159   0.03504   0.00337   2.56597
   D21       -2.77490   0.00016  -0.01772   0.02408   0.00637  -2.76853
   D22        0.38810  -0.00010  -0.02698   0.02995   0.00293   0.39103
   D23        1.50241   0.00031  -0.02025   0.02614   0.00589   1.50831
   D24       -1.61776   0.00005  -0.02951   0.03201   0.00245  -1.61532
   D25       -3.10519   0.00014  -0.01111   0.01007  -0.00107  -3.10625
   D26        0.01367   0.00041  -0.00127   0.00386   0.00259   0.01626
   D27        3.09560   0.00026   0.02296  -0.01498   0.00803   3.10363
   D28       -0.02421   0.00000   0.01352  -0.00901   0.00453  -0.01968
   D29       -0.01461  -0.00045  -0.01063   0.00495  -0.00564  -0.02025
   D30       -0.00062  -0.00002  -0.01112   0.00830  -0.00283  -0.00345
   D31        2.28913   0.00008   0.00291   0.00443   0.00719   2.29632
   D32       -1.04396   0.00006   0.00034   0.00244   0.00283  -1.04113
   D33        1.07769   0.00004   0.00085   0.00221   0.00311   1.08080
   D34        3.10203   0.00004   0.00096   0.00256   0.00354   3.10556
   D35       -3.13340   0.00001   0.00010   0.00208   0.00218  -3.13122
   D36       -1.01175  -0.00001   0.00061   0.00185   0.00245  -1.00930
   D37        1.01259  -0.00001   0.00072   0.00220   0.00288   1.01547
   D38        1.06509   0.00000  -0.00017   0.00224   0.00205   1.06714
   D39       -3.09645  -0.00002   0.00034   0.00200   0.00233  -3.09412
   D40       -1.07211  -0.00002   0.00044   0.00235   0.00275  -1.06936
   D41       -0.08091  -0.00012   0.00066  -0.00377  -0.00314  -0.08404
   D42        3.03562  -0.00010   0.00236  -0.00090   0.00142   3.03705
   D43       -2.20082  -0.00004   0.00011  -0.00320  -0.00310  -2.20392
   D44        0.91571  -0.00002   0.00181  -0.00032   0.00146   0.91717
   D45        2.05306  -0.00009   0.00003  -0.00409  -0.00405   2.04901
   D46       -1.11360  -0.00007   0.00173  -0.00121   0.00051  -1.11308
   D47        3.11809  -0.00022   0.00145  -0.00301  -0.00159   3.11650
   D48        0.00001   0.00002   0.00453  -0.00100   0.00354   0.00355
   D49       -0.00162  -0.00024  -0.00004  -0.00554  -0.00559  -0.00722
   D50       -3.11971  -0.00001   0.00305  -0.00353  -0.00046  -3.12017
   D51       -3.11924   0.00025  -0.00074   0.00307   0.00234  -3.11690
   D52        0.00087   0.00007  -0.00009   0.00040   0.00032   0.00119
   D53        0.00337   0.00026   0.00053   0.00522   0.00576   0.00913
   D54        3.12347   0.00008   0.00118   0.00255   0.00374   3.12721
   D55       -0.00073   0.00014  -0.00048   0.00388   0.00341   0.00269
   D56       -2.95746   0.00022   0.00458   0.00125   0.00593  -2.95153
   D57        3.11963  -0.00007  -0.00323   0.00204  -0.00122   3.11841
   D58        0.16290   0.00000   0.00182  -0.00059   0.00130   0.16419
   D59       -0.00400  -0.00018  -0.00086  -0.00303  -0.00390  -0.00790
   D60        3.10348  -0.00014   0.00217  -0.00303  -0.00086   3.10262
   D61       -3.12402   0.00000  -0.00152  -0.00035  -0.00188  -3.12589
   D62       -0.01654   0.00004   0.00151  -0.00035   0.00117  -0.01537
   D63        0.00289   0.00003   0.00082  -0.00048   0.00034   0.00323
   D64        2.95402  -0.00007  -0.00637   0.00331  -0.00301   2.95101
   D65       -3.10451  -0.00002  -0.00224  -0.00045  -0.00270  -3.10721
   D66       -0.15338  -0.00012  -0.00943   0.00333  -0.00606  -0.15943
   D67       -2.08067   0.00030   0.01997  -0.01163   0.00833  -2.07234
   D68        1.00004  -0.00004   0.01929  -0.01862   0.00060   1.00065
   D69        2.66595  -0.00008   0.01641  -0.00949   0.00696   2.67291
   D70       -0.53963  -0.00086   0.01244  -0.00868   0.00368  -0.53596
   D71        1.28379   0.00039   0.02717  -0.01544   0.01174   1.29552
   D72       -1.91869   0.00005   0.02649  -0.02243   0.00402  -1.91467
   D73       -0.25278   0.00001   0.02361  -0.01329   0.01037  -0.24241
   D74        2.82482  -0.00077   0.01964  -0.01249   0.00709   2.83191
   D75       -1.06514  -0.00002   0.00262   0.00023   0.00283  -1.06231
   D76        3.09244   0.00001  -0.00011   0.00166   0.00154   3.09398
   D77        1.06950  -0.00002   0.00031   0.00115   0.00144   1.07094
   D78        1.04251   0.00001   0.00348  -0.00011   0.00335   1.04586
   D79       -1.08310   0.00004   0.00074   0.00132   0.00206  -1.08104
   D80       -3.10604   0.00001   0.00116   0.00080   0.00196  -3.10407
   D81        3.13412   0.00000   0.00331   0.00002   0.00334   3.13746
   D82        1.00851   0.00003   0.00057   0.00145   0.00205   1.01056
   D83       -1.01443   0.00000   0.00099   0.00094   0.00195  -1.01248
   D84        0.19164   0.00011   0.01205  -0.00275   0.00932   0.20096
   D85       -2.93092   0.00001  -0.00317  -0.00015  -0.00328  -2.93421
   D86        2.31456   0.00006   0.01451  -0.00378   0.01072   2.32529
   D87       -0.80800  -0.00004  -0.00071  -0.00118  -0.00188  -0.80988
   D88       -1.93649   0.00004   0.01344  -0.00326   0.01018  -1.92631
   D89        1.22413  -0.00006  -0.00178  -0.00066  -0.00243   1.22171
   D90       -3.12510   0.00011  -0.01177   0.00265  -0.00908  -3.13418
   D91       -0.00604  -0.00003  -0.00326  -0.00069  -0.00395  -0.00999
   D92        0.00002   0.00019   0.00141   0.00040   0.00183   0.00185
   D93        3.11908   0.00006   0.00993  -0.00295   0.00695   3.12604
   D94        3.12715  -0.00016   0.00968  -0.00362   0.00605   3.13321
   D95       -0.02003   0.00017   0.01766  -0.00261   0.01504  -0.00499
   D96        0.00014  -0.00024  -0.00196  -0.00163  -0.00361  -0.00347
   D97        3.13615   0.00009   0.00601  -0.00063   0.00538   3.14152
   D98       -0.00018  -0.00007  -0.00033   0.00100   0.00065   0.00047
   D99        3.04874  -0.00028   0.00061  -0.00624  -0.00572   3.04302
   D100      -3.12126   0.00005  -0.00809   0.00405  -0.00401  -3.12527
   D101      -0.07234  -0.00015  -0.00715  -0.00319  -0.01038  -0.08272
   D102      -0.00026   0.00020   0.00186   0.00235   0.00422   0.00395
   D103      -3.11586   0.00027   0.01137  -0.00250   0.00885  -3.10701
   D104      -3.13625  -0.00012  -0.00614   0.00134  -0.00480  -3.14105
   D105       0.03134  -0.00006   0.00337  -0.00351  -0.00016   0.03117
   D106       0.00027  -0.00008  -0.00094  -0.00204  -0.00298  -0.00271
   D107      -3.04372   0.00017  -0.00312   0.00651   0.00337  -3.04035
   D108       3.11586  -0.00015  -0.01038   0.00278  -0.00761   3.10825
   D109       0.07187   0.00010  -0.01256   0.01133  -0.00126   0.07061
   D110       0.51579   0.00035  -0.01975   0.01557  -0.00411   0.51168
   D111       2.04448  -0.00003  -0.02140   0.01597  -0.00543   2.03905
   D112      -2.81010   0.00033  -0.01762   0.01775   0.00020  -2.80989
   D113      -1.12370   0.00011  -0.01331   0.01069  -0.00264  -1.12634
   D114      -2.73911   0.00010  -0.01784   0.00615  -0.01164  -2.75075
   D115      -1.21042  -0.00029  -0.01950   0.00656  -0.01296  -1.22338
   D116       0.21819   0.00008  -0.01572   0.00833  -0.00733   0.21086
   D117       1.90459  -0.00015  -0.01141   0.00128  -0.01017   1.89442
   D118       0.02388  -0.00018   0.00131  -0.00385  -0.00253   0.02135
   D119      -2.32695   0.00007   0.00576   0.00033   0.00623  -2.32072
   D120      -0.02178  -0.00023   0.00338  -0.00193   0.00140  -0.02038
   D121      -1.56316   0.00024   0.00541  -0.00300   0.00237  -1.56080
   D122      -2.97347  -0.00008   0.00102  -0.00252  -0.00146  -2.97493
   D123       1.62124   0.00028  -0.00137   0.00187   0.00044   1.62168
   D124      -2.22587  -0.00014   0.00151   0.00356   0.00501  -2.22085
   D125       2.51593   0.00033   0.00354   0.00249   0.00598   2.52191
   D126       1.10562   0.00002  -0.00085   0.00297   0.00215   1.10778
   D127      -0.58285   0.00038  -0.00324   0.00736   0.00405  -0.57880
   D128       0.77777   0.00087  -0.00562   0.01345   0.00773   0.78550
   D129      -2.38067   0.00043  -0.00800   0.01062   0.00254  -2.37813
   D130       0.10483  -0.00036  -0.00546   0.00548  -0.00002   0.10481
   D131      -3.09527  -0.00060   0.00120  -0.00498  -0.00380  -3.09907
   D132      -3.02055   0.00006  -0.00317   0.00821   0.00498  -3.01557
   D133       0.06253  -0.00017   0.00349  -0.00225   0.00120   0.06374
   D134      -1.16509   0.00022   0.00543  -0.00078   0.00465  -1.16043
   D135       0.87977   0.00023   0.00552  -0.00091   0.00461   0.88438
   D136       3.00914   0.00021   0.00553  -0.00119   0.00434   3.01348
   D137       1.96057  -0.00021   0.00318  -0.00350  -0.00032   1.96025
   D138      -2.27776  -0.00021   0.00328  -0.00363  -0.00036  -2.27812
   D139      -0.14839  -0.00023   0.00328  -0.00391  -0.00063  -0.14902
   D140      -3.13734   0.00062   0.00627  -0.00664  -0.00023  -3.13757
   D141       1.40193   0.00062   0.00547  -0.00607  -0.00055   1.40138
   D142      -1.49175   0.00050   0.01131  -0.01069   0.00071  -1.49104
   D143      -0.08015  -0.00039   0.01052  -0.01880  -0.00818  -0.08833
   D144      -0.33653   0.00051   0.23529  -0.04157   0.19316  -0.14338
   D145      -1.40212  -0.00086  -0.00327  -0.00850  -0.01179  -1.41391
   D146       0.62030  -0.00024  -0.00314  -0.00758  -0.01072   0.60959
   D147       2.69725  -0.00041  -0.00262  -0.00906  -0.01167   2.68558
   D148       1.79791  -0.00063  -0.00992   0.00193  -0.00802   1.78989
   D149      -2.46285   0.00000  -0.00979   0.00285  -0.00695  -2.46981
   D150      -0.38591  -0.00018  -0.00927   0.00137  -0.00791  -0.39381
   D151       0.70923  -0.00006   0.01175  -0.00581   0.00596   0.71520
   D152      -2.50731   0.00025   0.01234   0.00210   0.01444  -2.49287
   D153      -1.36688  -0.00029   0.01105  -0.00579   0.00527  -1.36161
   D154       1.69976   0.00002   0.01164   0.00212   0.01375   1.71351
   D155       2.86412  -0.00020   0.01092  -0.00459   0.00633   2.87045
   D156      -0.35242   0.00011   0.01150   0.00332   0.01481  -0.33761
   D157       0.96834  -0.00004  -0.00972   0.00296  -0.00673   0.96161
   D158      -2.09297  -0.00016  -0.01052  -0.00485  -0.01538  -2.10835
   D159       0.00425  -0.00032  -0.00142  -0.01020  -0.01163  -0.00738
   D160      -2.91130  -0.00049  -0.00057  -0.01309  -0.01367  -2.92497
   D161       3.06839  -0.00012  -0.00084  -0.00228  -0.00311   3.06528
   D162       0.15284  -0.00029   0.00001  -0.00517  -0.00515   0.14769
   D163      -2.77609   0.00000  -0.00708   0.01452   0.00736  -2.76873
   D164       0.47167   0.00035  -0.00585   0.02025   0.01443   0.48611
   D165      -1.21976   0.00027  -0.00286   0.01029   0.00740  -1.21235
   D166       1.98906   0.00108   0.00047   0.01026   0.01071   1.99977
   D167      -2.59348   0.00013   0.00322  -0.01751  -0.01429  -2.60777
   D168      -0.50961  -0.00033   0.00353  -0.02120  -0.01767  -0.52728
   D169       1.57461  -0.00029   0.00267  -0.02056  -0.01789   1.55672
   D170       0.77121  -0.00001   0.00416  -0.02040  -0.01624   0.75498
   D171       2.85509  -0.00047   0.00447  -0.02409  -0.01962   2.83547
   D172      -1.34388  -0.00043   0.00361  -0.02344  -0.01984  -1.36372
   D173       2.76904   0.00023   0.22977  -0.03347   0.19646   2.96550
   D174      -1.77399   0.00014   0.23048  -0.03409   0.19652  -1.57748
   D175       1.12275   0.00026   0.22404  -0.02875   0.19538   1.31813
   D176      -0.30029   0.00109   0.22501  -0.02111   0.20409  -0.09620
   D177       1.06479  -0.00022   0.06096  -0.03439   0.02660   1.09138
   D178       3.10853   0.00013   0.05373  -0.02632   0.02734   3.13586
   D179      -1.03880  -0.00008   0.05601  -0.02565   0.03032  -1.00848
   D180      -0.92940   0.00000   0.05990  -0.03251   0.02748  -0.90192
   D181       1.11434   0.00035   0.05266  -0.02444   0.02822   1.14255
   D182      -3.03299   0.00013   0.05494  -0.02376   0.03120  -3.00179
   D183      -3.04080  -0.00010   0.06751  -0.03415   0.03341  -3.00739
   D184      -0.99707   0.00024   0.06028  -0.02608   0.03415  -0.96291
   D185       1.13879   0.00003   0.06256  -0.02540   0.03714   1.17593
   D186      -2.99345  -0.00005  -0.02855  -0.06106  -0.08967  -3.08312
   D187      -0.90899   0.00002  -0.03015  -0.05967  -0.08987  -0.99885
   D188       1.20495  -0.00052  -0.04120  -0.06309  -0.10423   1.10071
   D189      -0.99154   0.00005  -0.02531  -0.06082  -0.08622  -1.07775
   D190       1.09292   0.00012  -0.02691  -0.05943  -0.08641   1.00651
   D191      -3.07633  -0.00042  -0.03796  -0.06285  -0.10078   3.10608
   D192       1.10552  -0.00005  -0.03260  -0.06117  -0.09374   1.01178
   D193      -3.09321   0.00002  -0.03420  -0.05978  -0.09393   3.09604
   D194      -0.97927  -0.00052  -0.04524  -0.06319  -0.10830  -1.08757
   D195      -2.61384  -0.00011  -0.23705   0.11382  -0.12324  -2.73709
   D196       0.57541  -0.00047  -0.24322   0.10106  -0.14217   0.43324
   D197       1.50319   0.00103  -0.23528   0.12317  -0.11206   1.39113
   D198      -1.59074   0.00068  -0.24145   0.11041  -0.13099  -1.72173
   D199      -0.44447  -0.00049  -0.23820   0.11450  -0.12374  -0.56821
   D200       2.74478  -0.00084  -0.24437   0.10174  -0.14267   2.60211
   D201      -2.27051  -0.00075   0.07322  -0.07023   0.00293  -2.26758
   D202       0.82259  -0.00040   0.07955  -0.05742   0.02219   0.84478
   D203      -0.05336   0.00062   0.00045   0.04424   0.04465  -0.00871
   D204       3.06363  -0.00018   0.02259  -0.03190  -0.00933   3.05431
   D205       3.13590   0.00013  -0.00572   0.03131   0.02561  -3.12168
   D206      -0.03030  -0.00068   0.01642  -0.04482  -0.02837  -0.05867
         Item               Value     Threshold  Converged?
 Maximum Force            0.003972     0.000450     NO 
 RMS     Force            0.000557     0.000300     NO 
 Maximum Displacement     0.814674     0.001800     NO 
 RMS     Displacement     0.111097     0.001200     NO 
 Predicted change in Energy=-3.949642D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.794381   -0.931768    0.061176
      2          6           0        6.118462    0.479112   -0.475456
      3          6           0        5.171278    1.571045    0.067922
      4          6           0        3.729274    1.428794   -0.424385
      5          8           0        3.475032    0.984251   -1.594443
      6          8           0        2.771445    1.811406    0.421277
      7          6           0        2.553620   -3.815845   -3.240743
      8          6           0        1.192082   -3.626446   -3.941299
      9          6           0        0.298983   -2.642944   -3.232660
     10          6           0        0.425378   -1.946603   -2.040804
     11          7           0       -0.935856   -2.226016   -3.760992
     12          6           0       -1.498096   -1.309446   -2.907181
     13          7           0       -0.695307   -1.121441   -1.852155
     14          6           0       -3.926632   -4.398833    1.864385
     15          6           0       -4.635530   -3.079369    2.238189
     16          6           0       -3.897741   -1.864481    1.741525
     17          6           0       -2.841149   -1.712719    0.856704
     18          7           0       -4.204974   -0.557183    2.156477
     19          6           0       -3.346972    0.319428    1.531824
     20          7           0       -2.510916   -0.356020    0.736121
     21          1           0        4.792334   -1.244040   -0.259747
     22          1           0        5.836608   -0.957496    1.160365
     23          1           0        6.513294   -1.670030   -0.317133
     24          1           0        7.152047    0.743586   -0.209032
     25          1           0        6.052186    0.473974   -1.570141
     26          1           0        5.167944    1.589530    1.164982
     27          1           0        5.527869    2.557781   -0.266119
     28          1           0        3.102296   -2.868571   -3.180493
     29          1           0        3.169038   -4.530334   -3.798557
     30          1           0        2.425583   -4.206144   -2.223302
     31          1           0        1.364422   -3.281525   -4.972094
     32          1           0        0.683725   -4.599758   -4.018732
     33          1           0        1.232334   -1.956661   -1.328445
     34          1           0       -1.332483   -2.536217   -4.638961
     35          1           0       -2.430087   -0.796722   -3.077699
     36          1           0       -3.846405   -4.512498    0.776306
     37          1           0       -2.917054   -4.440530    2.290295
     38          1           0       -4.492872   -5.255028    2.247365
     39          1           0       -4.741668   -3.022493    3.331900
     40          1           0       -5.656587   -3.088699    1.827824
     41          1           0       -2.295486   -2.469940    0.319484
     42          1           0       -4.935571   -0.304660    2.809927
     43          1           0       -3.331375    1.385733    1.684526
     44          8           0        0.795364    1.395991   -0.987249
     45          1           0        1.338812    1.076456   -1.744713
     46          1           0        1.582584    1.635582   -0.262786
     47          6           0       -2.983350    2.529393   -1.688363
     48          8           0       -2.308530    1.455762   -1.727149
     49          7           0       -2.443882    3.713354   -1.275862
     50          6           0       -1.020404    3.883081   -0.965457
     51          6           0       -0.630221    3.396043    0.437045
     52          8           0       -1.120943    2.310586    0.900587
     53          7           0        0.298476    4.131183    1.084161
     54          1           0       -0.422854    3.257610   -1.641818
     55          1           0       -0.751112    4.933263   -1.118642
     56          1           0       -3.044916    4.527616   -1.231887
     57          1           0        0.681572    4.943361    0.611527
     58          6           0        0.989705    3.687128    2.310523
     59          1           0        1.239394    4.559804    2.922130
     60          1           0        0.318059    3.033639    2.870292
     61          1           0        1.895847    3.132836    2.035436
     62          6           0       -4.434707    2.553453   -2.131698
     63          1           0       -4.482061    2.359726   -3.209891
     64          1           0       -4.979003    1.747733   -1.629016
     65          1           0       -4.933211    3.506702   -1.928411
     66         30           0       -0.851298    0.387789   -0.365831
     67          6           0        3.090851   -1.694060    3.460651
     68          1           0        3.025905   -0.923826    4.246890
     69          1           0        4.165808   -1.863542    3.315205
     70          6           0        2.524294   -1.165107    2.126240
     71          1           0        3.112606   -0.309756    1.763402
     72          1           0        2.599608   -1.937473    1.351071
     73          8           0        0.414721   -0.641030    1.039652
     74          6           0        1.084487   -0.674442    2.117872
     75          7           0        0.534945   -0.237925    3.285986
     76          1           0        1.059161   -0.241498    4.149797
     77          1           0       -0.396514    0.160766    3.270801
     78          6           0        2.435450   -3.009943    3.939515
     79          1           0        2.550754   -3.797236    3.182186
     80          1           0        2.902078   -3.368634    4.864705
     81          1           0        1.361559   -2.886277    4.135441
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0960987      0.0742924      0.0683597
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4780.9066711057 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32942 LenP2D=  118390.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.69D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975   -0.006232   -0.002800    0.001953 Ang=  -0.81 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97911222     A.U. after   13 cycles
            NFock= 13  Conv=0.23D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32942 LenP2D=  118390.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000115130    0.000116470   -0.000215573
      3        6          -0.000105069   -0.000378494    0.000298655
      4        6          -0.000418228    0.000133172    0.001160071
      5        8          -0.000138004   -0.000352388   -0.000750548
      6        8           0.000024382    0.000166949    0.000185795
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000003950    0.000001327   -0.000048652
      9        6           0.000258335   -0.000165451   -0.000149124
     10        6          -0.000191537    0.000179537    0.000087906
     11        7          -0.000137044    0.000097573    0.000206611
     12        6           0.000197249   -0.000023049   -0.000093625
     13        7           0.000048506   -0.000010528    0.000081070
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000050436   -0.000038470    0.000053212
     16        6           0.000068686    0.000007877   -0.000100249
     17        6          -0.000268953   -0.000107414    0.000323071
     18        7           0.000124507   -0.000070451    0.000016495
     19        6          -0.000135436   -0.000060811   -0.000265799
     20        7          -0.000029003    0.000041310    0.000197270
     21        1           0.000189117   -0.000052207   -0.000092856
     22        1           0.000099478   -0.000020175    0.000003290
     23        1           0.000021758   -0.000050165    0.000011985
     24        1          -0.000030881   -0.000047170    0.000022524
     25        1           0.000038639    0.000055690    0.000009312
     26        1          -0.000046329    0.000011022   -0.000134851
     27        1           0.000194230    0.000168377   -0.000144715
     28        1           0.000011579   -0.000017568   -0.000045111
     29        1          -0.000013605   -0.000012231   -0.000007162
     30        1          -0.000017315    0.000022974    0.000018055
     31        1           0.000023009   -0.000028266   -0.000012335
     32        1          -0.000024482   -0.000013323    0.000013642
     33        1          -0.000058086    0.000064128   -0.000013605
     34        1          -0.000021345    0.000028521    0.000007165
     35        1          -0.000055603    0.000019349    0.000003217
     36        1           0.000004809    0.000007412   -0.000003079
     37        1           0.000012506    0.000005658    0.000029027
     38        1           0.000012832    0.000044921   -0.000002212
     39        1          -0.000055894   -0.000021309   -0.000038179
     40        1          -0.000012794    0.000057998    0.000018421
     41        1           0.000003316    0.000048428   -0.000071252
     42        1          -0.000000326   -0.000027769   -0.000064378
     43        1           0.000133372    0.000209611    0.000170955
     44        8          -0.000635597    0.000738471    0.000464692
     45        1           0.000416828    0.000112769    0.000266701
     46        1           0.000185452   -0.000413723   -0.000812643
     47        6           0.000373230   -0.000029909    0.000261821
     48        8          -0.000167757   -0.000335367   -0.000191922
     49        7          -0.000168747    0.000178441    0.000168593
     50        6          -0.000275357   -0.000424094    0.000243067
     51        6           0.000513676   -0.000314444   -0.000067906
     52        8          -0.000628756    0.001399561   -0.000776467
     53        7          -0.000026748   -0.000106288   -0.000073728
     54        1           0.000096308    0.000046525    0.000155661
     55        1          -0.000013264   -0.000000875   -0.000016703
     56        1          -0.000033477    0.000025497   -0.000099561
     57        1           0.000255085    0.000139956    0.000071680
     58        6           0.000048566   -0.000227010    0.000019616
     59        1          -0.000054700    0.000021181    0.000158012
     60        1           0.000147647   -0.000437477   -0.000411129
     61        1           0.000114255   -0.000037342   -0.000249613
     62        6          -0.000029916   -0.000050478   -0.000217901
     63        1          -0.000028916    0.000014194   -0.000001825
     64        1           0.000025175    0.000005791    0.000020156
     65        1          -0.000044634   -0.000003943   -0.000031384
     66       30           0.000901793   -0.000458317   -0.000130147
     67        6           0.000010463   -0.000852763   -0.000552569
     68        1          -0.000095630   -0.000352918   -0.000014887
     69        1          -0.000013068   -0.000045308   -0.000025674
     70        6           0.000409282    0.000557722    0.000926373
     71        1           0.000291516    0.000108075   -0.000257947
     72        1           0.000285665    0.000416242   -0.000259352
     73        8          -0.002201274   -0.001049762   -0.000040768
     74        6           0.001323050   -0.001366921    0.000612660
     75        7          -0.000471221    0.001977445    0.000404140
     76        1           0.000332328   -0.000124055   -0.000060650
     77        1          -0.000156920   -0.000045226   -0.000196567
     78        6           0.000142905    0.000331922   -0.000137329
     79        1           0.000126980    0.000456028   -0.000135677
     80        1          -0.000353116    0.000158971   -0.000169456
     81        1          -0.000152827   -0.000333340    0.000440091
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002201274 RMS     0.000352207

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003883624 RMS     0.000320235
 Search for a local minimum.
 Step number  18 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18
 DE= -1.40D-04 DEPred=-3.95D-04 R= 3.54D-01
 Trust test= 3.54D-01 RLast= 6.33D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00119   0.00152   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00260   0.00370   0.00410   0.00479
     Eigenvalues ---    0.00545   0.00547   0.00646   0.00700   0.00729
     Eigenvalues ---    0.00772   0.00836   0.00860   0.00978   0.01035
     Eigenvalues ---    0.01168   0.01220   0.01316   0.01342   0.01364
     Eigenvalues ---    0.01378   0.01506   0.01528   0.01585   0.01807
     Eigenvalues ---    0.01827   0.01859   0.01917   0.01963   0.01971
     Eigenvalues ---    0.02106   0.02129   0.02249   0.02255   0.02271
     Eigenvalues ---    0.02290   0.02656   0.02713   0.02851   0.02940
     Eigenvalues ---    0.03355   0.03400   0.03449   0.03581   0.03792
     Eigenvalues ---    0.03833   0.04034   0.04108   0.04601   0.04674
     Eigenvalues ---    0.04798   0.05155   0.05192   0.05313   0.05385
     Eigenvalues ---    0.05393   0.05414   0.05420   0.05447   0.05481
     Eigenvalues ---    0.05490   0.05519   0.05522   0.05532   0.05762
     Eigenvalues ---    0.06686   0.06904   0.06993   0.07083   0.07483
     Eigenvalues ---    0.07503   0.07570   0.07672   0.07803   0.08045
     Eigenvalues ---    0.08350   0.08422   0.08566   0.09031   0.09375
     Eigenvalues ---    0.09423   0.09503   0.09626   0.09704   0.10012
     Eigenvalues ---    0.10092   0.10669   0.10820   0.12128   0.12456
     Eigenvalues ---    0.12558   0.12799   0.12852   0.13034   0.13250
     Eigenvalues ---    0.13293   0.13599   0.14291   0.14680   0.14850
     Eigenvalues ---    0.15356   0.15654   0.15757   0.15855   0.15948
     Eigenvalues ---    0.15978   0.15984   0.15987   0.15992   0.15993
     Eigenvalues ---    0.15996   0.15997   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16008   0.16019   0.16082
     Eigenvalues ---    0.16086   0.16216   0.16389   0.16652   0.19438
     Eigenvalues ---    0.19835   0.20237   0.20800   0.21515   0.21768
     Eigenvalues ---    0.21865   0.22067   0.22248   0.22416   0.22578
     Eigenvalues ---    0.22818   0.22861   0.23499   0.23610   0.23656
     Eigenvalues ---    0.24522   0.24569   0.24889   0.25006   0.25675
     Eigenvalues ---    0.27009   0.27313   0.27764   0.28057   0.28083
     Eigenvalues ---    0.28196   0.28264   0.28363   0.29110   0.29589
     Eigenvalues ---    0.30720   0.31078   0.31609   0.32391   0.32961
     Eigenvalues ---    0.33582   0.33631   0.33667   0.33677   0.33752
     Eigenvalues ---    0.33758   0.33767   0.33858   0.33908   0.33988
     Eigenvalues ---    0.34006   0.34030   0.34043   0.34057   0.34069
     Eigenvalues ---    0.34094   0.34115   0.34148   0.34167   0.34170
     Eigenvalues ---    0.34248   0.34286   0.34288   0.34300   0.34345
     Eigenvalues ---    0.34683   0.34733   0.35303   0.36238   0.36303
     Eigenvalues ---    0.36318   0.36350   0.36773   0.37105   0.37157
     Eigenvalues ---    0.37232   0.37256   0.37269   0.37786   0.39167
     Eigenvalues ---    0.39721   0.40024   0.42383   0.42632   0.45160
     Eigenvalues ---    0.45230   0.45472   0.45559   0.45603   0.45622
     Eigenvalues ---    0.47793   0.48643   0.48742   0.48968   0.49189
     Eigenvalues ---    0.49480   0.54884   0.55360   0.55821   0.56702
     Eigenvalues ---    0.71229   0.71485   0.73637   0.759281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.51824882D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.77579    0.59377   -0.58790   -0.08645    0.30479
 Iteration  1 RMS(Cart)=  0.14656764 RMS(Int)=  0.00661799
 Iteration  2 RMS(Cart)=  0.02287436 RMS(Int)=  0.00011309
 Iteration  3 RMS(Cart)=  0.00039796 RMS(Int)=  0.00003603
 Iteration  4 RMS(Cart)=  0.00000013 RMS(Int)=  0.00003603
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00004   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00027   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00006   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00005   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00008   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00005   0.00000   0.00000   0.00000  -2.60749
    R1        2.91752  -0.00003   0.00028  -0.00126  -0.00098   2.91654
    R2        2.07406   0.00015   0.00006   0.00069   0.00075   2.07481
    R3        2.07927   0.00000  -0.00001   0.00023   0.00021   2.07948
    R4        2.07439   0.00003  -0.00015   0.00017   0.00003   2.07441
    R5        2.91823  -0.00035  -0.00028  -0.00099  -0.00127   2.91696
    R6        2.07803   0.00001   0.00007  -0.00002   0.00005   2.07808
    R7        2.07246   0.00000  -0.00004   0.00008   0.00005   2.07251
    R8        2.89194  -0.00011   0.00026  -0.00038  -0.00012   2.89183
    R9        2.07345   0.00013   0.00017   0.00030   0.00047   2.07391
   R10        2.08075   0.00000   0.00012   0.00027   0.00039   2.08114
   R11        2.41360  -0.00049  -0.00045   0.00022  -0.00021   2.41338
   R12        2.52048   0.00025   0.00009   0.00031   0.00038   2.52086
   R13        4.05060   0.00023  -0.00173   0.00952   0.00783   4.05842
   R14        2.61319  -0.00016   0.00117  -0.00760  -0.00644   2.60675
   R15        2.91559   0.00003  -0.00034   0.00058   0.00022   2.91581
   R16        2.07182  -0.00002   0.00002  -0.00011  -0.00008   2.07174
   R17        2.07043   0.00001  -0.00005   0.00009   0.00003   2.07046
   R18        2.07346  -0.00003  -0.00009  -0.00002  -0.00011   2.07336
   R19        2.84532   0.00007  -0.00045   0.00015  -0.00029   2.84503
   R20        2.07974  -0.00002   0.00007  -0.00006   0.00002   2.07975
   R21        2.08021   0.00000   0.00002  -0.00009  -0.00007   2.08014
   R22        2.61943   0.00004  -0.00056   0.00002  -0.00051   2.61892
   R23        2.65760   0.00005  -0.00018   0.00021   0.00002   2.65762
   R24        2.65398  -0.00001  -0.00024  -0.00064  -0.00087   2.65311
   R25        2.03419   0.00005   0.00004   0.00010   0.00014   2.03433
   R26        2.59465   0.00007  -0.00008   0.00044   0.00035   2.59500
   R27        1.91261  -0.00001  -0.00006   0.00000  -0.00006   1.91255
   R28        2.53032   0.00001  -0.00014   0.00022   0.00008   2.53041
   R29        2.03580  -0.00003  -0.00009  -0.00002  -0.00011   2.03569
   R30        4.01373  -0.00004  -0.00038  -0.00125  -0.00162   4.01211
   R31        2.91732  -0.00013   0.00049  -0.00060  -0.00011   2.91721
   R32        2.07291  -0.00001  -0.00001   0.00009   0.00008   2.07299
   R33        2.07215  -0.00003  -0.00009   0.00006  -0.00004   2.07211
   R34        2.07041  -0.00002  -0.00008  -0.00001  -0.00008   2.07034
   R35        2.84525  -0.00011   0.00045  -0.00017   0.00027   2.84552
   R36        2.07930   0.00002  -0.00005   0.00000  -0.00005   2.07925
   R37        2.07960   0.00000  -0.00028   0.00024  -0.00004   2.07956
   R38        2.62007   0.00018   0.00045  -0.00005   0.00039   2.62046
   R39        2.65613  -0.00005   0.00009  -0.00072  -0.00063   2.65550
   R40        2.64847  -0.00008  -0.00060   0.00042  -0.00018   2.64828
   R41        2.03507  -0.00006  -0.00002  -0.00016  -0.00017   2.03489
   R42        2.60125   0.00006  -0.00015  -0.00106  -0.00121   2.60004
   R43        1.91277   0.00002   0.00003  -0.00017  -0.00014   1.91263
   R44        2.52712   0.00016   0.00013  -0.00060  -0.00047   2.52665
   R45        2.03580   0.00020   0.00002   0.00029   0.00031   2.03610
   R46        4.01845  -0.00024  -0.00229  -0.00807  -0.01036   4.00809
   R47        1.86231   0.00002   0.00014  -0.00002   0.00012   1.86243
   R48        2.07179   0.00013   0.00058   0.00213   0.00269   2.07448
   R49        3.83299   0.00059   0.00233   0.00077   0.00309   3.83608
   R50        2.39747   0.00019  -0.00004  -0.00050  -0.00057   2.39691
   R51        2.57928   0.00033   0.00016   0.00007   0.00022   2.57951
   R52        2.86813  -0.00016   0.00018  -0.00078  -0.00060   2.86753
   R53        4.27483  -0.00027   0.00000  -0.00132  -0.00134   4.27348
   R54        2.77181   0.00007   0.00098  -0.00141  -0.00041   2.77140
   R55        1.91432  -0.00001  -0.00011  -0.00002  -0.00013   1.91419
   R56        2.90087   0.00038  -0.00005   0.00110   0.00106   2.90193
   R57        2.07504  -0.00001   0.00011   0.00012   0.00023   2.07527
   R58        2.06911   0.00000  -0.00020   0.00019  -0.00001   2.06910
   R59        2.41552  -0.00148  -0.00059   0.00054  -0.00005   2.41548
   R60        2.55055  -0.00047   0.00001   0.00085   0.00085   2.55140
   R61        4.38061   0.00037  -0.00076   0.02402   0.02327   4.40388
   R62        1.91766   0.00001  -0.00011   0.00015   0.00004   1.91770
   R63        2.78947   0.00048   0.00027  -0.00047  -0.00020   2.78928
   R64        2.06834  -0.00004   0.00000  -0.00024  -0.00024   2.06810
   R65        2.06275   0.00053   0.00010  -0.00016  -0.00006   2.06269
   R66        2.07354  -0.00009   0.00022   0.00011   0.00033   2.07387
   R67        2.07205  -0.00001  -0.00003   0.00007   0.00004   2.07209
   R68        2.06848   0.00000   0.00002  -0.00005  -0.00004   2.06844
   R69        2.06881  -0.00002  -0.00001   0.00001  -0.00001   2.06880
   R70        4.06913  -0.00010   0.00243  -0.01170  -0.00926   4.05986
   R71        2.08355  -0.00028  -0.00154  -0.00012  -0.00166   2.08189
   R72        2.07475   0.00002   0.00067   0.00009   0.00076   2.07551
   R73        2.91620   0.00079  -0.00015   0.00209   0.00195   2.91815
   R74        2.92169  -0.00059  -0.00044  -0.00073  -0.00117   2.92053
   R75        2.07817  -0.00020   0.00021  -0.00167  -0.00146   2.07671
   R76        2.07277  -0.00051  -0.00098  -0.00151  -0.00249   2.07028
   R77        2.87454  -0.00073  -0.00304   0.00055  -0.00249   2.87205
   R78        2.39948  -0.00119   0.00279  -0.00497  -0.00218   2.39730
   R79        2.57519   0.00059  -0.00249   0.00109  -0.00140   2.57379
   R80        1.90945  -0.00010   0.00048   0.00017   0.00064   1.91009
   R81        1.91488  -0.00019  -0.00080   0.00081   0.00001   1.91489
   R82        2.07584  -0.00046   0.00006  -0.00072  -0.00067   2.07517
   R83        2.07214   0.00023  -0.00083   0.00096   0.00012   2.07227
   R84        2.07605  -0.00024   0.00048  -0.00086  -0.00038   2.07568
    A1        1.92839   0.00011   0.00022   0.00193   0.00215   1.93054
    A2        1.93965   0.00003   0.00056  -0.00027   0.00030   1.93995
    A3        1.93621   0.00005  -0.00048   0.00022  -0.00026   1.93596
    A4        1.89704  -0.00013   0.00024  -0.00068  -0.00044   1.89660
    A5        1.88158  -0.00005   0.00004  -0.00123  -0.00119   1.88039
    A6        1.87908  -0.00001  -0.00061  -0.00008  -0.00068   1.87840
    A7        1.97699  -0.00063   0.00038  -0.00037  -0.00001   1.97699
    A8        1.91015   0.00017   0.00021  -0.00101  -0.00080   1.90935
    A9        1.90708   0.00020   0.00021   0.00003   0.00026   1.90734
   A10        1.89779   0.00027  -0.00034   0.00075   0.00042   1.89821
   A11        1.89386   0.00011  -0.00077   0.00059  -0.00017   1.89369
   A12        1.87524  -0.00010   0.00029   0.00004   0.00032   1.87556
   A13        1.98125  -0.00026   0.00024   0.00351   0.00378   1.98503
   A14        1.94507  -0.00009  -0.00077   0.00067  -0.00011   1.94496
   A15        1.90527   0.00038   0.00110   0.00077   0.00187   1.90714
   A16        1.89690   0.00012   0.00049  -0.00152  -0.00103   1.89587
   A17        1.86593  -0.00003  -0.00021  -0.00219  -0.00241   1.86351
   A18        1.86420  -0.00011  -0.00092  -0.00166  -0.00258   1.86162
   A19        2.11137   0.00031   0.00114   0.00152   0.00274   2.11410
   A20        2.03313  -0.00040  -0.00091  -0.00138  -0.00226   2.03087
   A21        2.13854   0.00009  -0.00030  -0.00019  -0.00045   2.13809
   A22        1.82104  -0.00008  -0.00052  -0.00130  -0.00179   1.81924
   A23        1.84136   0.00021   0.00267  -0.00143   0.00122   1.84258
   A24        1.93963   0.00003   0.00026  -0.00001   0.00025   1.93987
   A25        1.92258   0.00002  -0.00075   0.00099   0.00026   1.92283
   A26        1.94092   0.00000   0.00030  -0.00038  -0.00007   1.94085
   A27        1.88633  -0.00001   0.00010   0.00027   0.00037   1.88670
   A28        1.89102  -0.00004  -0.00009  -0.00055  -0.00065   1.89038
   A29        1.88145  -0.00001   0.00018  -0.00034  -0.00016   1.88128
   A30        1.97135   0.00006  -0.00038  -0.00139  -0.00174   1.96961
   A31        1.90240  -0.00001   0.00040   0.00019   0.00058   1.90299
   A32        1.90809  -0.00003   0.00012  -0.00011  -0.00001   1.90808
   A33        1.90602  -0.00002  -0.00035   0.00090   0.00054   1.90656
   A34        1.91424   0.00000  -0.00004   0.00062   0.00057   1.91481
   A35        1.85828  -0.00001   0.00031  -0.00014   0.00017   1.85846
   A36        2.31683  -0.00004   0.00023  -0.00225  -0.00198   2.31485
   A37        2.13845   0.00001  -0.00046   0.00237   0.00187   2.14032
   A38        1.82777   0.00002   0.00019  -0.00010   0.00010   1.82787
   A39        1.91547  -0.00003   0.00001   0.00012   0.00012   1.91559
   A40        2.25580   0.00004   0.00019  -0.00070  -0.00050   2.25530
   A41        2.11156  -0.00001  -0.00013   0.00057   0.00045   2.11201
   A42        1.90059  -0.00002  -0.00016   0.00003  -0.00012   1.90046
   A43        2.18844   0.00001   0.00012  -0.00003   0.00008   2.18852
   A44        2.19390   0.00001   0.00010   0.00000   0.00010   2.19399
   A45        1.91579  -0.00003  -0.00002  -0.00042  -0.00042   1.91536
   A46        2.18162   0.00003   0.00025  -0.00015   0.00009   2.18171
   A47        2.18532   0.00000  -0.00020   0.00057   0.00037   2.18569
   A48        1.86511   0.00006   0.00000   0.00035   0.00035   1.86546
   A49        2.17741  -0.00009   0.00069   0.00118   0.00194   2.17935
   A50        2.22322   0.00003  -0.00100  -0.00048  -0.00153   2.22169
   A51        1.94156   0.00000   0.00020  -0.00024  -0.00004   1.94152
   A52        1.94039   0.00001  -0.00068  -0.00018  -0.00086   1.93952
   A53        1.92406  -0.00006   0.00061  -0.00083  -0.00022   1.92383
   A54        1.89020   0.00000   0.00030   0.00024   0.00054   1.89074
   A55        1.87922   0.00003  -0.00027   0.00050   0.00023   1.87945
   A56        1.88636   0.00003  -0.00017   0.00058   0.00041   1.88677
   A57        1.96574  -0.00001   0.00027   0.00113   0.00139   1.96713
   A58        1.90621  -0.00003  -0.00025  -0.00037  -0.00062   1.90558
   A59        1.90553   0.00005  -0.00025  -0.00013  -0.00038   1.90516
   A60        1.91075   0.00001  -0.00006  -0.00086  -0.00091   1.90984
   A61        1.91610  -0.00003   0.00032  -0.00027   0.00004   1.91615
   A62        1.85625   0.00002  -0.00005   0.00048   0.00042   1.85668
   A63        2.30806   0.00008  -0.00091   0.00194   0.00104   2.30909
   A64        2.14836  -0.00017   0.00046  -0.00171  -0.00123   2.14713
   A65        1.82676   0.00009   0.00040  -0.00021   0.00019   1.82695
   A66        1.91817  -0.00011  -0.00034  -0.00035  -0.00068   1.91749
   A67        2.24917   0.00005   0.00025  -0.00017   0.00009   2.24926
   A68        2.11572   0.00006   0.00006   0.00051   0.00057   2.11629
   A69        1.89874  -0.00002  -0.00054   0.00061   0.00007   1.89881
   A70        2.19002  -0.00003   0.00017  -0.00052  -0.00035   2.18967
   A71        2.19443   0.00005   0.00035  -0.00010   0.00025   2.19467
   A72        1.91563  -0.00005   0.00032  -0.00011   0.00022   1.91585
   A73        2.18344   0.00000  -0.00069  -0.00104  -0.00173   2.18172
   A74        2.18367   0.00006   0.00027   0.00127   0.00154   2.18521
   A75        1.86548   0.00009   0.00015   0.00005   0.00020   1.86567
   A76        2.17376  -0.00019  -0.00197  -0.00536  -0.00735   2.16641
   A77        2.23902   0.00010   0.00185   0.00491   0.00677   2.24579
   A78        1.75463   0.00015   0.00112  -0.00201  -0.00096   1.75366
   A79        2.11999  -0.00058  -0.00299  -0.00423  -0.00717   2.11281
   A80        2.08186   0.00034   0.00196  -0.00529  -0.00340   2.07846
   A81        2.10557   0.00008   0.00199  -0.00341  -0.00143   2.10413
   A82        2.13303  -0.00012  -0.00089  -0.00318  -0.00409   2.12894
   A83        2.10961   0.00009   0.00016   0.00169   0.00186   2.11148
   A84        2.04034   0.00003   0.00071   0.00149   0.00221   2.04255
   A85        2.38004  -0.00031   0.00055   0.00093   0.00149   2.38153
   A86        2.15066   0.00014  -0.00004  -0.00364  -0.00366   2.14700
   A87        2.06674  -0.00001  -0.00013   0.00245   0.00232   2.06906
   A88        2.06417  -0.00013   0.00032   0.00119   0.00152   2.06569
   A89        1.98593  -0.00047  -0.00067   0.00120   0.00054   1.98646
   A90        1.90907   0.00003   0.00107  -0.00089   0.00018   1.90925
   A91        1.89659   0.00013   0.00040  -0.00058  -0.00019   1.89640
   A92        1.81699   0.00031   0.00034   0.00177   0.00211   1.81910
   A93        1.94939   0.00008  -0.00078  -0.00117  -0.00195   1.94744
   A94        1.90320  -0.00006  -0.00032  -0.00031  -0.00063   1.90258
   A95        2.09805   0.00041  -0.00131   0.00160   0.00032   2.09838
   A96        2.02654   0.00140   0.00140  -0.00513  -0.00373   2.02282
   A97        2.15653  -0.00181  -0.00051   0.00404   0.00353   2.16006
   A98        2.05059  -0.00033  -0.00180  -0.01029  -0.01204   2.03854
   A99        2.06279   0.00027   0.00009  -0.00201  -0.00192   2.06087
   A100       2.16119  -0.00087  -0.00084   0.00457   0.00372   2.16491
   A101       2.03860   0.00060   0.00039  -0.00077  -0.00039   2.03821
   A102       1.90839  -0.00027  -0.00012  -0.00162  -0.00175   1.90664
   A103       1.89443   0.00037  -0.00005  -0.00003  -0.00008   1.89434
   A104       1.90751   0.00029   0.00028   0.00423   0.00450   1.91201
   A105       1.90831   0.00003   0.00049  -0.00242  -0.00193   1.90638
   A106       1.93314  -0.00007   0.00027   0.00030   0.00057   1.93371
   A107       1.91163  -0.00034  -0.00086  -0.00046  -0.00133   1.91030
   A108       1.90258  -0.00003   0.00001  -0.00004  -0.00003   1.90255
   A109       1.90678   0.00007   0.00026  -0.00022   0.00004   1.90682
   A110       1.97686  -0.00008  -0.00011  -0.00021  -0.00031   1.97655
   A111       1.87554   0.00000  -0.00021   0.00027   0.00006   1.87561
   A112       1.89312   0.00004  -0.00008   0.00017   0.00009   1.89320
   A113       1.90629   0.00000   0.00011   0.00006   0.00017   1.90646
   A114       1.74305   0.00006  -0.00108   0.00059  -0.00050   1.74255
   A115       1.65006  -0.00018  -0.00112  -0.00141  -0.00249   1.64757
   A116       1.53244   0.00001   0.00018   0.00113   0.00128   1.53373
   A117       1.64494   0.00034   0.00316   0.00543   0.00860   1.65354
   A118       1.54502  -0.00005  -0.00016  -0.00231  -0.00243   1.54259
   A119       1.48695  -0.00036   0.00058   0.00944   0.01001   1.49695
   A120       1.52428  -0.00006  -0.00089   0.00213   0.00128   1.52556
   A121       1.67492  -0.00017  -0.00192   0.00681   0.00487   1.67979
   A122       1.41973   0.00041   0.00133  -0.00798  -0.00667   1.41307
   A123       1.53093   0.00020   0.00223  -0.00820  -0.00600   1.52494
   A124       1.43259   0.00023  -0.00123   0.00191   0.00072   1.43331
   A125       1.67912  -0.00060  -0.00211  -0.00779  -0.00990   1.66922
   A126       1.83380   0.00004   0.00365   0.00100   0.00469   1.83849
   A127       1.93430  -0.00003  -0.00025  -0.00074  -0.00095   1.93335
   A128       1.92701  -0.00025  -0.00577   0.00062  -0.00514   1.92188
   A129       1.87320  -0.00006  -0.00089  -0.00367  -0.00461   1.86859
   A130       1.90148  -0.00015   0.00336  -0.00167   0.00167   1.90315
   A131       1.98659   0.00042   0.00046   0.00405   0.00448   1.99108
   A132       1.93424  -0.00009  -0.00370  -0.00750  -0.01124   1.92300
   A133       1.92254  -0.00021   0.00004  -0.00064  -0.00056   1.92198
   A134       2.05198   0.00080  -0.00103  -0.00623  -0.00734   2.04463
   A135       1.85228   0.00022   0.00641   0.00979   0.01622   1.86851
   A136       1.82726  -0.00038  -0.00043   0.00340   0.00278   1.83004
   A137       1.86319  -0.00038  -0.00027   0.00330   0.00301   1.86619
   A138       2.64030  -0.00388  -0.00564  -0.02465  -0.03035   2.60995
   A139       2.10882   0.00003   0.00277   0.00417   0.00701   2.11582
   A140       2.07181   0.00027  -0.00396  -0.00300  -0.00689   2.06491
   A141       2.10220  -0.00032   0.00043  -0.00065  -0.00014   2.10206
   A142       2.12052   0.00019   0.00109  -0.00288  -0.00159   2.11893
   A143       2.07588   0.00008  -0.00009  -0.00147  -0.00137   2.07451
   A144       2.08414  -0.00025  -0.00023   0.00019   0.00015   2.08430
   A145       1.93046  -0.00014  -0.00015   0.00103   0.00088   1.93134
   A146       1.93836  -0.00044  -0.00157  -0.00133  -0.00292   1.93543
   A147       1.95390   0.00027   0.00082  -0.00022   0.00057   1.95448
   A148       1.87820   0.00025   0.00134   0.00051   0.00186   1.88006
   A149       1.88204  -0.00020   0.00475  -0.00043   0.00433   1.88636
   A150       1.87793   0.00028  -0.00503   0.00047  -0.00461   1.87332
   A151       2.90485  -0.00046  -0.00539   0.00784   0.00249   2.90735
   A152       3.23000  -0.00030  -0.00050   0.01002   0.00951   3.23951
   A153       3.39311  -0.00012  -0.00219  -0.00082  -0.00299   3.39012
   A154       3.17738   0.00036   0.00334   0.00656   0.00988   3.18727
   A155       3.12554   0.00079   0.00486  -0.00007   0.00482   3.13036
   A156       3.32158  -0.00024   0.00104  -0.00269  -0.00163   3.31995
   A157       3.21020  -0.00022  -0.00197   0.00479   0.00283   3.21303
   A158       3.20886   0.00005   0.00051  -0.00096  -0.00052   3.20835
    D1        1.09492  -0.00012  -0.00355  -0.00131  -0.00485   1.09006
    D2       -3.06754  -0.00008  -0.00358  -0.00132  -0.00490  -3.07244
    D3       -1.01858   0.00003  -0.00298  -0.00184  -0.00482  -1.02340
    D4       -1.01251  -0.00004  -0.00437  -0.00158  -0.00594  -1.01845
    D5        1.10822   0.00000  -0.00440  -0.00159  -0.00599   1.10223
    D6       -3.12600   0.00011  -0.00380  -0.00211  -0.00591  -3.13191
    D7       -3.10251  -0.00007  -0.00366  -0.00145  -0.00511  -3.10762
    D8       -0.98178  -0.00003  -0.00368  -0.00146  -0.00515  -0.98694
    D9        1.06718   0.00007  -0.00309  -0.00198  -0.00508   1.06210
   D10       -1.17006   0.00009  -0.00659  -0.01468  -0.02127  -1.19133
   D11        0.97865  -0.00001  -0.00633  -0.01353  -0.01987   0.95878
   D12        3.03361   0.00004  -0.00724  -0.01469  -0.02194   3.01166
   D13        2.98547   0.00010  -0.00687  -0.01368  -0.02055   2.96492
   D14       -1.14900   0.00000  -0.00662  -0.01253  -0.01915  -1.16814
   D15        0.90595   0.00004  -0.00752  -0.01369  -0.02122   0.88474
   D16        0.95087   0.00001  -0.00661  -0.01446  -0.02107   0.92980
   D17        3.09959  -0.00009  -0.00635  -0.01331  -0.01967   3.07992
   D18       -1.12865  -0.00004  -0.00726  -0.01447  -0.02174  -1.15038
   D19       -0.59359  -0.00008   0.00039   0.03436   0.03474  -0.55885
   D20        2.56597  -0.00034  -0.00380   0.03745   0.03363   2.59960
   D21       -2.76853   0.00012   0.00083   0.03215   0.03298  -2.73555
   D22        0.39103  -0.00013  -0.00336   0.03524   0.03187   0.42290
   D23        1.50831   0.00021   0.00176   0.03596   0.03772   1.54603
   D24       -1.61532  -0.00005  -0.00243   0.03905   0.03661  -1.57870
   D25       -3.10625   0.00016   0.00096   0.02262   0.02361  -3.08265
   D26        0.01626   0.00043   0.00542   0.01933   0.02477   0.04103
   D27        3.10363   0.00031   0.00309  -0.01918  -0.01611   3.08752
   D28       -0.01968   0.00005  -0.00119  -0.01606  -0.01728  -0.03696
   D29       -0.02025  -0.00053  -0.00842  -0.01967  -0.02808  -0.04833
   D30       -0.00345  -0.00008  -0.00264   0.00000  -0.00266  -0.00611
   D31        2.29632  -0.00046  -0.00479  -0.01029  -0.01516   2.28116
   D32       -1.04113   0.00002  -0.00103   0.00453   0.00350  -1.03763
   D33        1.08080   0.00003  -0.00145   0.00488   0.00344   1.08424
   D34        3.10556   0.00000  -0.00080   0.00477   0.00397   3.10953
   D35       -3.13122   0.00000  -0.00084   0.00355   0.00271  -3.12851
   D36       -1.00930   0.00001  -0.00126   0.00390   0.00265  -1.00665
   D37        1.01547  -0.00002  -0.00060   0.00378   0.00318   1.01865
   D38        1.06714   0.00000  -0.00076   0.00357   0.00280   1.06993
   D39       -3.09412   0.00001  -0.00118   0.00392   0.00274  -3.09139
   D40       -1.06936  -0.00002  -0.00053   0.00380   0.00326  -1.06609
   D41       -0.08404   0.00003   0.00067  -0.00238  -0.00171  -0.08575
   D42        3.03705  -0.00004  -0.00196  -0.00049  -0.00245   3.03460
   D43       -2.20392   0.00002   0.00066  -0.00233  -0.00167  -2.20559
   D44        0.91717  -0.00005  -0.00196  -0.00045  -0.00241   0.91476
   D45        2.04901   0.00003   0.00052  -0.00303  -0.00251   2.04650
   D46       -1.11308  -0.00003  -0.00210  -0.00115  -0.00325  -1.11633
   D47        3.11650   0.00008   0.00264  -0.00028   0.00237   3.11887
   D48        0.00355   0.00000  -0.00083   0.00030  -0.00052   0.00303
   D49       -0.00722   0.00013   0.00493  -0.00195   0.00299  -0.00422
   D50       -3.12017   0.00006   0.00147  -0.00138   0.00010  -3.12007
   D51       -3.11690  -0.00007  -0.00211   0.00030  -0.00181  -3.11871
   D52        0.00119  -0.00001   0.00061   0.00021   0.00083   0.00201
   D53        0.00913  -0.00012  -0.00410   0.00170  -0.00241   0.00672
   D54        3.12721  -0.00006  -0.00138   0.00161   0.00023   3.12745
   D55        0.00269  -0.00009  -0.00401   0.00150  -0.00252   0.00017
   D56       -2.95153  -0.00009  -0.00235  -0.00403  -0.00636  -2.95789
   D57        3.11841  -0.00003  -0.00087   0.00096   0.00008   3.11849
   D58        0.16419  -0.00002   0.00079  -0.00458  -0.00376   0.16043
   D59       -0.00790   0.00007   0.00177  -0.00084   0.00094  -0.00696
   D60        3.10262   0.00003   0.00266  -0.00063   0.00204   3.10466
   D61       -3.12589   0.00001  -0.00096  -0.00075  -0.00171  -3.12760
   D62       -0.01537  -0.00003  -0.00008  -0.00054  -0.00061  -0.01598
   D63        0.00323   0.00001   0.00132  -0.00038   0.00094   0.00417
   D64        2.95101  -0.00001  -0.00021   0.00557   0.00540   2.95641
   D65       -3.10721   0.00005   0.00043  -0.00058  -0.00016  -3.10738
   D66       -0.15943   0.00003  -0.00111   0.00538   0.00430  -0.15514
   D67       -2.07234  -0.00008  -0.01044  -0.00721  -0.01764  -2.08999
   D68        1.00065   0.00013  -0.00847  -0.01200  -0.02048   0.98017
   D69        2.67291  -0.00003  -0.01036  -0.00504  -0.01542   2.65749
   D70       -0.53596  -0.00008  -0.01087  -0.00407  -0.01490  -0.55086
   D71        1.29552  -0.00007  -0.00856  -0.01404  -0.02260   1.27293
   D72       -1.91467   0.00014  -0.00659  -0.01883  -0.02543  -1.94010
   D73       -0.24241  -0.00002  -0.00848  -0.01186  -0.02038  -0.26279
   D74        2.83191  -0.00007  -0.00899  -0.01090  -0.01986   2.81205
   D75       -1.06231  -0.00001   0.00081  -0.00087  -0.00007  -1.06238
   D76        3.09398   0.00001   0.00087  -0.00026   0.00061   3.09458
   D77        1.07094  -0.00002   0.00122  -0.00056   0.00065   1.07159
   D78        1.04586  -0.00001   0.00086  -0.00086   0.00000   1.04587
   D79       -1.08104   0.00001   0.00092  -0.00025   0.00068  -1.08035
   D80       -3.10407  -0.00002   0.00127  -0.00054   0.00073  -3.10335
   D81        3.13746   0.00000   0.00061  -0.00079  -0.00018   3.13728
   D82        1.01056   0.00002   0.00067  -0.00018   0.00049   1.01105
   D83       -1.01248  -0.00002   0.00101  -0.00048   0.00054  -1.01194
   D84        0.20096   0.00001  -0.00124  -0.00824  -0.00948   0.19148
   D85       -2.93421   0.00001   0.00128  -0.01190  -0.01063  -2.94483
   D86        2.32529  -0.00003  -0.00141  -0.00858  -0.00998   2.31530
   D87       -0.80988  -0.00004   0.00111  -0.01224  -0.01113  -0.82101
   D88       -1.92631  -0.00002  -0.00132  -0.00865  -0.00997  -1.93628
   D89        1.22171  -0.00003   0.00119  -0.01231  -0.01112   1.21058
   D90       -3.13418   0.00003   0.00239  -0.00334  -0.00094  -3.13512
   D91       -0.00999  -0.00003   0.00164  -0.00381  -0.00216  -0.01215
   D92        0.00185   0.00003   0.00022  -0.00018   0.00005   0.00190
   D93        3.12604  -0.00003  -0.00053  -0.00065  -0.00117   3.12487
   D94        3.13321  -0.00001  -0.00144   0.00161   0.00017   3.13338
   D95       -0.00499   0.00000   0.00009   0.00456   0.00466  -0.00033
   D96       -0.00347  -0.00002   0.00049  -0.00120  -0.00071  -0.00418
   D97        3.14152  -0.00001   0.00203   0.00175   0.00377  -3.13789
   D98        0.00047  -0.00004  -0.00086   0.00152   0.00065   0.00112
   D99        3.04302  -0.00005  -0.00050  -0.00214  -0.00262   3.04041
   D100      -3.12527   0.00002  -0.00018   0.00195   0.00176  -3.12351
   D101      -0.08272   0.00001   0.00017  -0.00171  -0.00151  -0.08423
   D102       0.00395  -0.00001  -0.00107   0.00222   0.00116   0.00512
   D103      -3.10701  -0.00007   0.00201  -0.00204  -0.00003  -3.10704
   D104      -3.14105  -0.00001  -0.00260  -0.00074  -0.00334   3.13879
   D105       0.03117  -0.00008   0.00047  -0.00500  -0.00453   0.02664
   D106      -0.00271   0.00002   0.00117  -0.00227  -0.00110  -0.00381
   D107      -3.04035   0.00006   0.00106   0.00236   0.00345  -3.03690
   D108       3.10825   0.00009  -0.00191   0.00194   0.00002   3.10827
   D109       0.07061   0.00013  -0.00202   0.00657   0.00458   0.07518
   D110       0.51168   0.00006  -0.00291   0.01561   0.01273   0.52441
   D111       2.03905   0.00006  -0.00271   0.01634   0.01362   2.05267
   D112      -2.80989   0.00030  -0.00395   0.01830   0.01436  -2.79553
   D113      -1.12634  -0.00028  -0.00599   0.00975   0.00376  -1.12258
   D114      -2.75075   0.00004  -0.00263   0.01068   0.00807  -2.74268
   D115      -1.22338   0.00004  -0.00243   0.01140   0.00896  -1.21442
   D116       0.21086   0.00028  -0.00366   0.01337   0.00970   0.22056
   D117       1.89442  -0.00030  -0.00571   0.00481  -0.00090   1.89352
   D118       0.02135  -0.00015   0.00287   0.00981   0.01263   0.03398
   D119      -2.32072  -0.00030   0.00139   0.02317   0.02454  -2.29618
   D120      -0.02038  -0.00004   0.00236  -0.00387  -0.00152  -0.02190
   D121      -1.56080  -0.00002   0.00244  -0.00539  -0.00291  -1.56371
   D122      -2.97493  -0.00034   0.00320  -0.00513  -0.00191  -2.97684
   D123       1.62168   0.00033   0.00577   0.00100   0.00676   1.62844
   D124      -2.22085  -0.00002   0.00168   0.01039   0.01201  -2.20884
   D125       2.52191   0.00000   0.00176   0.00888   0.01062   2.53253
   D126       1.10778  -0.00031   0.00252   0.00913   0.01162   1.11940
   D127      -0.57880   0.00035   0.00508   0.01527   0.02029  -0.55851
   D128       0.78550  -0.00020  -0.00209   0.00671   0.00463   0.79013
   D129      -2.37813  -0.00012  -0.00305   0.00652   0.00348  -2.37466
   D130       0.10481  -0.00020  -0.00512  -0.00352  -0.00864   0.09617
   D131      -3.09907  -0.00003  -0.00150  -0.00347  -0.00497  -3.10404
   D132      -3.01557  -0.00028  -0.00419  -0.00333  -0.00753  -3.02310
   D133       0.06374  -0.00011  -0.00057  -0.00328  -0.00386   0.05988
   D134      -1.16043  -0.00007  -0.00006  -0.00221  -0.00227  -1.16270
   D135       0.88438  -0.00004  -0.00016  -0.00203  -0.00218   0.88220
   D136       3.01348  -0.00004   0.00011  -0.00226  -0.00215   3.01133
   D137       1.96025   0.00001  -0.00098  -0.00246  -0.00344   1.95680
   D138      -2.27812   0.00004  -0.00108  -0.00228  -0.00336  -2.28148
   D139      -0.14902   0.00004  -0.00082  -0.00251  -0.00333  -0.15235
   D140      -3.13757   0.00012   0.00670   0.00727   0.01385  -3.12371
   D141       1.40138   0.00005   0.00778   0.00661   0.01430   1.41567
   D142      -1.49104  -0.00006   0.00566   0.00575   0.01134  -1.47970
   D143      -0.08833   0.00041   0.00714  -0.00320   0.00387  -0.08446
   D144      -0.14338  -0.00062  -0.04572  -0.06183  -0.10715  -0.25053
   D145      -1.41391  -0.00001   0.00129  -0.00866  -0.00739  -1.42129
   D146       0.60959   0.00011   0.00201  -0.00632  -0.00431   0.60528
   D147       2.68558   0.00013   0.00248  -0.00755  -0.00507   2.68051
   D148       1.78989  -0.00018  -0.00232  -0.00876  -0.01108   1.77880
   D149      -2.46981  -0.00006  -0.00159  -0.00641  -0.00800  -2.47781
   D150      -0.39381  -0.00004  -0.00112  -0.00764  -0.00876  -0.40258
   D151       0.71520   0.00015   0.00456   0.00562   0.01018   0.72538
   D152      -2.49287   0.00002  -0.00164   0.01406   0.01244  -2.48042
   D153      -1.36161   0.00017   0.00340   0.00492   0.00831  -1.35330
   D154       1.71351   0.00004  -0.00280   0.01336   0.01057   1.72408
   D155       2.87045   0.00002   0.00396   0.00484   0.00879   2.87924
   D156      -0.33761  -0.00011  -0.00224   0.01328   0.01105  -0.32656
   D157       0.96161  -0.00026  -0.00105  -0.00658  -0.00759   0.95402
   D158      -2.10835  -0.00026   0.00552  -0.01531  -0.00973  -2.11808
   D159      -0.00738   0.00012   0.00514  -0.00860  -0.00347  -0.01085
   D160      -2.92497   0.00002   0.00699  -0.01807  -0.01108  -2.93605
   D161       3.06528   0.00009  -0.00131   0.00004  -0.00127   3.06401
   D162       0.14769  -0.00002   0.00054  -0.00943  -0.00889   0.13880
   D163      -2.76873  -0.00023  -0.00522   0.00884   0.00359  -2.76514
   D164       0.48611  -0.00053  -0.00735   0.01297   0.00563   0.49174
   D165      -1.21235  -0.00025  -0.00537   0.00504  -0.00030  -1.21266
   D166       1.99977  -0.00019  -0.00461   0.00492   0.00037   2.00014
   D167      -2.60777  -0.00003   0.00130  -0.02509  -0.02379  -2.63156
   D168      -0.52728   0.00007   0.00178  -0.02897  -0.02718  -0.55446
   D169       1.55672   0.00004   0.00087  -0.02709  -0.02621   1.53050
   D170       0.75498  -0.00010   0.00315  -0.03428  -0.03112   0.72385
   D171       2.83547   0.00000   0.00364  -0.03816  -0.03452   2.80095
   D172      -1.36372  -0.00003   0.00273  -0.03628  -0.03355  -1.39727
   D173       2.96550  -0.00021  -0.05309  -0.06728  -0.12044   2.84505
   D174      -1.57748  -0.00016  -0.05428  -0.06674  -0.12114  -1.69862
   D175       1.31813  -0.00003  -0.05199  -0.06510  -0.11717   1.20095
   D176      -0.09620  -0.00050  -0.05372  -0.05655  -0.11038  -0.20658
   D177       1.09138  -0.00001  -0.03868  -0.01492  -0.05355   1.03784
   D178       3.13586   0.00007  -0.03293  -0.00783  -0.04079   3.09507
   D179      -1.00848  -0.00002  -0.03406  -0.00866  -0.04278  -1.05126
   D180      -0.90192  -0.00001  -0.04245  -0.01368  -0.05606  -0.95798
   D181       1.14255   0.00007  -0.03670  -0.00659  -0.04330   1.09925
   D182      -3.00179  -0.00002  -0.03783  -0.00742  -0.04529  -3.04708
   D183      -3.00739  -0.00004  -0.04626  -0.01154  -0.05773  -3.06512
   D184      -0.96291   0.00005  -0.04051  -0.00445  -0.04497  -1.00788
   D185       1.17593  -0.00004  -0.04164  -0.00528  -0.04696   1.12897
   D186      -3.08312   0.00011   0.00356  -0.00798  -0.00443  -3.08755
   D187      -0.99885   0.00005   0.00413  -0.00754  -0.00343  -1.00229
   D188       1.10071   0.00029  -0.00293  -0.00800  -0.01092   1.08979
   D189      -1.07775  -0.00006   0.00673  -0.00739  -0.00069  -1.07844
   D190       1.00651  -0.00013   0.00730  -0.00694   0.00031   1.00682
   D191       3.10608   0.00011   0.00024  -0.00741  -0.00718   3.09890
   D192       1.01178   0.00002   0.00812  -0.01061  -0.00247   1.00931
   D193       3.09604  -0.00004   0.00868  -0.01017  -0.00147   3.09458
   D194      -1.08757   0.00020   0.00163  -0.01063  -0.00896  -1.09653
   D195      -2.73709  -0.00008  -0.01789   0.14191   0.12399  -2.61310
   D196       0.43324   0.00050   0.00429   0.12092   0.12521   0.55845
   D197       1.39113  -0.00017  -0.01196   0.15311   0.14118   1.53231
   D198      -1.72173   0.00040   0.01022   0.13212   0.14240  -1.57933
   D199      -0.56821  -0.00010  -0.01880   0.13933   0.12048  -0.44773
   D200       2.60211   0.00047   0.00337   0.11834   0.12170   2.72382
   D201      -2.26758  -0.00111  -0.01143  -0.11065  -0.12206  -2.38963
   D202       0.84478  -0.00168  -0.03404  -0.08934  -0.12341   0.72137
   D203      -0.00871  -0.00050  -0.02682   0.03096   0.00419  -0.00452
   D204       3.05431  -0.00027   0.00076  -0.03073  -0.02994   3.02436
   D205      -3.12168   0.00006  -0.00466   0.00997   0.00528  -3.11640
   D206      -0.05867   0.00030   0.02291  -0.05172  -0.02885  -0.08752
         Item               Value     Threshold  Converged?
 Maximum Force            0.003884     0.000450     NO 
 RMS     Force            0.000323     0.000300     NO 
 Maximum Displacement     1.179018     0.001800     NO 
 RMS     Displacement     0.160782     0.001200     NO 
 Predicted change in Energy=-5.565495D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.835544   -1.013288    0.090494
      2          6           0        6.140028    0.398971   -0.452449
      3          6           0        5.187051    1.482032    0.096617
      4          6           0        3.746877    1.345671   -0.402473
      5          8           0        3.491941    0.879540   -1.563822
      6          8           0        2.789786    1.756770    0.430883
      7          6           0        2.554205   -3.817673   -3.239874
      8          6           0        1.185182   -3.645785   -3.930540
      9          6           0        0.294443   -2.658020   -3.225197
     10          6           0        0.431172   -1.948632   -2.042522
     11          7           0       -0.946979   -2.250286   -3.745240
     12          6           0       -1.504412   -1.328263   -2.893852
     13          7           0       -0.691220   -1.127688   -1.849102
     14          6           0       -3.926063   -4.378194    1.867750
     15          6           0       -4.634790   -3.056355    2.233158
     16          6           0       -3.897967   -1.843354    1.730064
     17          6           0       -2.834885   -1.694659    0.852198
     18          7           0       -4.215886   -0.534055    2.129231
     19          6           0       -3.357623    0.340751    1.503815
     20          7           0       -2.511832   -0.337303    0.721141
     21          1           0        4.831903   -1.336847   -0.215271
     22          1           0        5.893945   -1.037440    1.189089
     23          1           0        6.555565   -1.745811   -0.296801
     24          1           0        7.173341    0.674012   -0.195741
     25          1           0        6.063827    0.390580   -1.546493
     26          1           0        5.178447    1.489799    1.194024
     27          1           0        5.541676    2.474329   -0.223431
     28          1           0        3.096260   -2.865846   -3.193872
     29          1           0        3.170202   -4.533704   -3.795095
     30          1           0        2.437805   -4.197828   -2.217269
     31          1           0        1.345489   -3.313507   -4.967422
     32          1           0        0.681940   -4.622968   -3.990017
     33          1           0        1.245850   -1.949073   -1.338820
     34          1           0       -1.351861   -2.571187   -4.615526
     35          1           0       -2.440718   -0.821733   -3.058788
     36          1           0       -3.845557   -4.498573    0.780370
     37          1           0       -2.916792   -4.416621    2.294644
     38          1           0       -4.492666   -5.231704    2.256033
     39          1           0       -4.740367   -2.993008    3.326542
     40          1           0       -5.655869   -3.068687    1.822983
     41          1           0       -2.280064   -2.454159    0.327916
     42          1           0       -4.951243   -0.279781    2.776514
     43          1           0       -3.350659    1.408586    1.647331
     44          8           0        0.816598    1.377596   -0.989111
     45          1           0        1.357816    1.041812   -1.741209
     46          1           0        1.605810    1.602185   -0.259865
     47          6           0       -2.951723    2.542181   -1.716377
     48          8           0       -2.291537    1.459440   -1.741646
     49          7           0       -2.389112    3.722995   -1.325970
     50          6           0       -0.962064    3.865353   -1.019251
     51          6           0       -0.582967    3.404622    0.395737
     52          8           0       -1.091128    2.337704    0.882863
     53          7           0        0.353700    4.145171    1.025921
     54          1           0       -0.379729    3.210714   -1.681327
     55          1           0       -0.667696    4.904931   -1.196669
     56          1           0       -2.972941    4.550142   -1.293826
     57          1           0        0.747931    4.938551    0.530992
     58          6           0        1.031276    3.734725    2.271338
     59          1           0        1.311417    4.626618    2.840321
     60          1           0        0.337160    3.134559    2.862468
     61          1           0        1.916883    3.134433    2.026926
     62          6           0       -4.404839    2.581294   -2.151720
     63          1           0       -4.461209    2.374131   -3.226999
     64          1           0       -4.957722    1.790234   -1.635352
     65          1           0       -4.888131    3.544355   -1.958203
     66         30           0       -0.845412    0.389112   -0.371544
     67          6           0        2.909926   -1.825792    3.547587
     68          1           0        3.001613   -0.998322    4.269120
     69          1           0        3.928126   -2.219112    3.425695
     70          6           0        2.458565   -1.301219    2.167113
     71          1           0        3.185708   -0.572699    1.782128
     72          1           0        2.416610   -2.125071    1.446192
     73          8           0        0.405542   -0.622309    1.052432
     74          6           0        1.118814   -0.586697    2.100912
     75          7           0        0.713289    0.127520    3.187403
     76          1           0        1.280133    0.183560    4.022400
     77          1           0       -0.126565    0.690129    3.117225
     78          6           0        2.005748   -2.937683    4.126081
     79          1           0        1.952485   -3.791234    3.437232
     80          1           0        2.399378   -3.304117    5.081751
     81          1           0        0.982521   -2.582311    4.308295
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958194      0.0745455      0.0686872
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4784.8708976192 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32950 LenP2D=  118436.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999955    0.005467    0.004343    0.006429 Ang=   1.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97997121     A.U. after   13 cycles
            NFock= 13  Conv=0.26D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32950 LenP2D=  118436.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000059242    0.000189168   -0.000040645
      3        6          -0.000165575    0.000077692    0.000252110
      4        6          -0.000119260   -0.000613296    0.000384477
      5        8          -0.000243538   -0.000128385   -0.000531111
      6        8           0.000343028    0.000379504    0.000119028
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000057091    0.000035267   -0.000043657
      9        6           0.000132464   -0.000066971    0.000092743
     10        6          -0.000196019    0.000076675   -0.000375830
     11        7           0.000029951   -0.000004351    0.000079509
     12        6           0.000007651   -0.000250779   -0.000094024
     13        7           0.000212394    0.000329737    0.000319858
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006416   -0.000005876   -0.000005173
     16        6          -0.000090370   -0.000292133    0.000101960
     17        6           0.000244317   -0.000054583   -0.000004919
     18        7           0.000123137   -0.000040709   -0.000047815
     19        6          -0.000164599    0.000172086   -0.000022474
     20        7          -0.000094333   -0.000019779    0.000067945
     21        1           0.000055216    0.000057542   -0.000043654
     22        1           0.000087003   -0.000012902    0.000056633
     23        1           0.000042262   -0.000072976   -0.000010568
     24        1          -0.000009287   -0.000046363    0.000042446
     25        1          -0.000028770    0.000061602   -0.000001538
     26        1           0.000000164   -0.000002054   -0.000044151
     27        1           0.000116390    0.000083450   -0.000118018
     28        1           0.000000773   -0.000012090   -0.000017156
     29        1          -0.000003444   -0.000003706    0.000004264
     30        1           0.000007457    0.000008665   -0.000006480
     31        1           0.000007310   -0.000035330   -0.000021774
     32        1           0.000002293   -0.000007477    0.000027944
     33        1          -0.000065536    0.000070836    0.000033459
     34        1          -0.000008316    0.000012410    0.000025903
     35        1          -0.000025376    0.000035429    0.000035950
     36        1          -0.000029970    0.000003419   -0.000019700
     37        1          -0.000003476   -0.000066946    0.000044321
     38        1           0.000004790    0.000016671   -0.000031394
     39        1          -0.000015187   -0.000028532   -0.000057550
     40        1           0.000024769    0.000107371    0.000029694
     41        1          -0.000008433    0.000024501   -0.000050564
     42        1          -0.000023410    0.000008464   -0.000111644
     43        1           0.000059155    0.000037423    0.000104784
     44        8          -0.000774789    0.000358161    0.000906899
     45        1           0.000466777    0.000013511    0.000230547
     46        1          -0.000129069   -0.000202347   -0.000950829
     47        6           0.000011991    0.000391830    0.000340767
     48        8          -0.000132845   -0.000933312   -0.000325059
     49        7           0.000079806    0.000118338   -0.000011724
     50        6          -0.000185610   -0.000051730    0.000456151
     51        6           0.000183264    0.000194871    0.000871836
     52        8          -0.000882290    0.001361848   -0.001885866
     53        7           0.000037615   -0.000201719   -0.000428203
     54        1           0.000130415    0.000180591   -0.000167068
     55        1           0.000007678    0.000037639    0.000010863
     56        1           0.000090010    0.000057253   -0.000173387
     57        1           0.000253476    0.000085891   -0.000023960
     58        6           0.000141726   -0.000413908    0.000452417
     59        1          -0.000162803   -0.000088939    0.000088782
     60        1           0.000349948    0.000196171   -0.000559632
     61        1           0.000072163    0.000100144    0.000188533
     62        6          -0.000127669    0.000020992   -0.000122956
     63        1           0.000006559   -0.000000889   -0.000008864
     64        1           0.000007362    0.000006027    0.000011909
     65        1          -0.000069016   -0.000012731   -0.000048017
     66       30           0.000915968   -0.000675621   -0.000104911
     67        6          -0.000101141   -0.001096388   -0.000924291
     68        1          -0.000203727    0.000040966   -0.000162123
     69        1           0.000114853    0.000236860   -0.000503409
     70        6           0.000652683    0.000520491    0.000349713
     71        1          -0.000333044   -0.000593758    0.000560589
     72        1          -0.000043710    0.000375035    0.000202144
     73        8          -0.001969482   -0.002006754    0.001615621
     74        6           0.001942863    0.000473389   -0.001214102
     75        7          -0.000487785    0.000888016   -0.000062734
     76        1           0.000307195   -0.000033024    0.000312012
     77        1           0.000201989    0.000112638    0.000320517
     78        6          -0.000079912    0.000517091   -0.000167621
     79        1           0.000294814    0.000228681   -0.000080762
     80        1          -0.000602110   -0.000180551   -0.000104054
     81        1          -0.000083793   -0.000191922    0.000985298
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002006754 RMS     0.000404760

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004703594 RMS     0.000318450
 Search for a local minimum.
 Step number  19 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19
 DE= -8.59D-04 DEPred=-5.57D-04 R= 1.54D+00
 TightC=F SS=  1.41D+00  RLast= 5.02D-01 DXNew= 5.0454D+00 1.5067D+00
 Trust test= 1.54D+00 RLast= 5.02D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00047   0.00154   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00253   0.00261   0.00369   0.00386   0.00476
     Eigenvalues ---    0.00526   0.00547   0.00573   0.00704   0.00756
     Eigenvalues ---    0.00773   0.00808   0.00882   0.00925   0.01016
     Eigenvalues ---    0.01175   0.01223   0.01313   0.01340   0.01367
     Eigenvalues ---    0.01380   0.01501   0.01543   0.01637   0.01810
     Eigenvalues ---    0.01827   0.01861   0.01917   0.01963   0.01983
     Eigenvalues ---    0.02108   0.02132   0.02244   0.02255   0.02271
     Eigenvalues ---    0.02293   0.02656   0.02758   0.02905   0.02960
     Eigenvalues ---    0.03380   0.03448   0.03451   0.03573   0.03795
     Eigenvalues ---    0.03886   0.04028   0.04112   0.04643   0.04677
     Eigenvalues ---    0.04850   0.05181   0.05217   0.05353   0.05390
     Eigenvalues ---    0.05394   0.05414   0.05416   0.05460   0.05484
     Eigenvalues ---    0.05503   0.05523   0.05528   0.05542   0.05904
     Eigenvalues ---    0.06686   0.06907   0.06942   0.07094   0.07453
     Eigenvalues ---    0.07485   0.07538   0.07672   0.07954   0.08053
     Eigenvalues ---    0.08346   0.08379   0.08612   0.09132   0.09386
     Eigenvalues ---    0.09408   0.09547   0.09635   0.09752   0.09992
     Eigenvalues ---    0.10089   0.10700   0.10934   0.12124   0.12525
     Eigenvalues ---    0.12611   0.12791   0.12859   0.13021   0.13168
     Eigenvalues ---    0.13293   0.13693   0.14295   0.14632   0.14844
     Eigenvalues ---    0.15400   0.15735   0.15765   0.15886   0.15952
     Eigenvalues ---    0.15979   0.15985   0.15989   0.15993   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16004   0.16018   0.16034   0.16083
     Eigenvalues ---    0.16097   0.16236   0.16518   0.16939   0.18621
     Eigenvalues ---    0.19731   0.20242   0.21269   0.21733   0.21771
     Eigenvalues ---    0.21967   0.22212   0.22347   0.22438   0.22744
     Eigenvalues ---    0.22859   0.23273   0.23506   0.23642   0.24417
     Eigenvalues ---    0.24560   0.24817   0.24973   0.25699   0.26042
     Eigenvalues ---    0.27171   0.27408   0.27788   0.28068   0.28104
     Eigenvalues ---    0.28199   0.28326   0.28340   0.29481   0.29972
     Eigenvalues ---    0.30734   0.31041   0.31608   0.32642   0.33187
     Eigenvalues ---    0.33582   0.33631   0.33666   0.33676   0.33752
     Eigenvalues ---    0.33758   0.33767   0.33859   0.33976   0.33993
     Eigenvalues ---    0.34012   0.34030   0.34044   0.34058   0.34070
     Eigenvalues ---    0.34094   0.34123   0.34148   0.34167   0.34169
     Eigenvalues ---    0.34272   0.34287   0.34291   0.34301   0.34346
     Eigenvalues ---    0.34693   0.34864   0.35628   0.36264   0.36304
     Eigenvalues ---    0.36318   0.36351   0.36909   0.37123   0.37168
     Eigenvalues ---    0.37239   0.37259   0.37616   0.37911   0.39178
     Eigenvalues ---    0.39744   0.40061   0.42384   0.42637   0.45166
     Eigenvalues ---    0.45229   0.45474   0.45603   0.45622   0.45664
     Eigenvalues ---    0.47991   0.48650   0.48757   0.48975   0.49183
     Eigenvalues ---    0.49486   0.54885   0.55366   0.55910   0.56691
     Eigenvalues ---    0.71446   0.71495   0.74251   0.759381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.05274788D-04.
 DidBck=F Rises=F  En-DIIS coefs:    0.85763    0.00000    0.14237    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.51722241 RMS(Int)=  0.09071957
 Iteration  2 RMS(Cart)=  0.33874930 RMS(Int)=  0.05804881
 Iteration  3 RMS(Cart)=  0.20899189 RMS(Int)=  0.02812470
 Iteration  4 RMS(Cart)=  0.14487641 RMS(Int)=  0.00800569
 Iteration  5 RMS(Cart)=  0.06693650 RMS(Int)=  0.00166381
 Iteration  6 RMS(Cart)=  0.00307192 RMS(Int)=  0.00114075
 Iteration  7 RMS(Cart)=  0.00000432 RMS(Int)=  0.00114075
 Iteration  8 RMS(Cart)=  0.00000001 RMS(Int)=  0.00114075
 Iteration  1 RMS(Cart)=  0.49041215 RMS(Int)=  0.07858712
 Iteration  2 RMS(Cart)=  0.30684837 RMS(Int)=  0.04685581
 Iteration  3 RMS(Cart)=  0.18768010 RMS(Int)=  0.01877361
 Iteration  4 RMS(Cart)=  0.15158381 RMS(Int)=  0.00605014
 Iteration  5 RMS(Cart)=  0.01558770 RMS(Int)=  0.00091431
 Iteration  6 RMS(Cart)=  0.00014559 RMS(Int)=  0.00091321
 Iteration  7 RMS(Cart)=  0.00000015 RMS(Int)=  0.00091321
 ITry= 2 IFail=0 DXMaxC= 6.91D+00 DCOld= 7.81D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.45933164 RMS(Int)=  0.06642881
 Iteration  2 RMS(Cart)=  0.27949279 RMS(Int)=  0.03632863
 Iteration  3 RMS(Cart)=  0.17023786 RMS(Int)=  0.01176678
 Iteration  4 RMS(Cart)=  0.08859247 RMS(Int)=  0.00214769
 Iteration  5 RMS(Cart)=  0.00550233 RMS(Int)=  0.00071095
 Iteration  6 RMS(Cart)=  0.00001923 RMS(Int)=  0.00071093
 Iteration  7 RMS(Cart)=  0.00000001 RMS(Int)=  0.00071093
 ITry= 3 IFail=0 DXMaxC= 5.98D+00 DCOld= 6.91D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.42035468 RMS(Int)=  0.05479494
 Iteration  2 RMS(Cart)=  0.25696414 RMS(Int)=  0.02728939
 Iteration  3 RMS(Cart)=  0.15744131 RMS(Int)=  0.00701239
 Iteration  4 RMS(Cart)=  0.02577276 RMS(Int)=  0.00055017
 Iteration  5 RMS(Cart)=  0.00048740 RMS(Int)=  0.00053379
 Iteration  6 RMS(Cart)=  0.00000015 RMS(Int)=  0.00053379
 ITry= 4 IFail=0 DXMaxC= 5.05D+00 DCOld= 5.98D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.37533664 RMS(Int)=  0.04363196
 Iteration  2 RMS(Cart)=  0.23185501 RMS(Int)=  0.01828861
 Iteration  3 RMS(Cart)=  0.11372040 RMS(Int)=  0.00338283
 Iteration  4 RMS(Cart)=  0.00975832 RMS(Int)=  0.00038208
 Iteration  5 RMS(Cart)=  0.00007419 RMS(Int)=  0.00038169
 Iteration  6 RMS(Cart)=  0.00000002 RMS(Int)=  0.00038169
 ITry= 5 IFail=0 DXMaxC= 4.27D+00 DCOld= 5.05D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.32796008 RMS(Int)=  0.03293587
 Iteration  2 RMS(Cart)=  0.20787545 RMS(Int)=  0.01248723
 Iteration  3 RMS(Cart)=  0.05133407 RMS(Int)=  0.00061241
 Iteration  4 RMS(Cart)=  0.00199932 RMS(Int)=  0.00025453
 Iteration  5 RMS(Cart)=  0.00000289 RMS(Int)=  0.00025452
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025452
 ITry= 6 IFail=0 DXMaxC= 3.49D+00 DCOld= 4.27D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.28343815 RMS(Int)=  0.02281725
 Iteration  2 RMS(Cart)=  0.16516003 RMS(Int)=  0.00743937
 Iteration  3 RMS(Cart)=  0.01981661 RMS(Int)=  0.00017204
 Iteration  4 RMS(Cart)=  0.00027085 RMS(Int)=  0.00015226
 Iteration  5 RMS(Cart)=  0.00000008 RMS(Int)=  0.00015226
 ITry= 7 IFail=0 DXMaxC= 2.72D+00 DCOld= 3.49D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00004   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00004   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00003   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00006   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00011   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00004   0.00000   0.00000   0.00000  -2.60749
    R1        2.91654   0.00004   0.00031  -0.00509  -0.00178   2.91475
    R2        2.07481   0.00002  -0.00023   0.00507   0.00183   2.07664
    R3        2.07948  -0.00005  -0.00005   0.00097   0.00039   2.07987
    R4        2.07441   0.00003  -0.00006   0.00051   0.00009   2.07450
    R5        2.91696  -0.00020   0.00009  -0.00781  -0.00298   2.91398
    R6        2.07808  -0.00002   0.00000   0.00014   0.00006   2.07814
    R7        2.07251  -0.00001  -0.00004   0.00042   0.00012   2.07264
    R8        2.89183   0.00002   0.00012  -0.00073  -0.00015   2.89168
    R9        2.07391   0.00004  -0.00007   0.00285   0.00107   2.07498
   R10        2.08114  -0.00002  -0.00007   0.00235   0.00087   2.08201
   R11        2.41338  -0.00022   0.00005  -0.00064  -0.00038   2.41301
   R12        2.52086   0.00022  -0.00016   0.00288   0.00105   2.52192
   R13        4.05842   0.00039  -0.00157   0.06886   0.02583   4.08425
   R14        2.60675  -0.00040   0.00091  -0.04799  -0.01808   2.58866
   R15        2.91581  -0.00003  -0.00007   0.00087   0.00033   2.91614
   R16        2.07174  -0.00001   0.00000  -0.00039  -0.00018   2.07157
   R17        2.07046   0.00001  -0.00001   0.00007   0.00008   2.07054
   R18        2.07336   0.00001   0.00001  -0.00035  -0.00021   2.07315
   R19        2.84503  -0.00001   0.00005  -0.00267  -0.00108   2.84395
   R20        2.07975  -0.00003  -0.00001   0.00014   0.00004   2.07980
   R21        2.08014   0.00001   0.00000  -0.00028  -0.00011   2.08003
   R22        2.61892   0.00012   0.00007  -0.00265  -0.00112   2.61780
   R23        2.65762   0.00004   0.00002  -0.00002   0.00004   2.65765
   R24        2.65311   0.00004   0.00019  -0.00572  -0.00219   2.65092
   R25        2.03433   0.00003  -0.00007   0.00119   0.00041   2.03474
   R26        2.59500   0.00002  -0.00012   0.00237   0.00090   2.59590
   R27        1.91255   0.00001  -0.00001  -0.00013  -0.00006   1.91249
   R28        2.53041   0.00004  -0.00002   0.00087   0.00034   2.53075
   R29        2.03569   0.00001   0.00002  -0.00047  -0.00017   2.03552
   R30        4.01211  -0.00013   0.00083  -0.01261  -0.00429   4.00782
   R31        2.91721  -0.00004   0.00003   0.00035   0.00019   2.91740
   R32        2.07299  -0.00001  -0.00003   0.00053   0.00016   2.07315
   R33        2.07211  -0.00002  -0.00006   0.00004   0.00000   2.07212
   R34        2.07034   0.00000   0.00001  -0.00034  -0.00016   2.07018
   R35        2.84552  -0.00011  -0.00002   0.00236   0.00096   2.84648
   R36        2.07925   0.00005   0.00001  -0.00008  -0.00003   2.07923
   R37        2.07956   0.00003  -0.00002   0.00005   0.00000   2.07955
   R38        2.62046  -0.00010  -0.00014   0.00229   0.00079   2.62125
   R39        2.65550   0.00010   0.00009  -0.00329  -0.00122   2.65427
   R40        2.64828   0.00014  -0.00008   0.00082   0.00028   2.64857
   R41        2.03489  -0.00003  -0.00002  -0.00087  -0.00037   2.03452
   R42        2.60004   0.00017   0.00038  -0.00796  -0.00281   2.59723
   R43        1.91263   0.00004   0.00003  -0.00078  -0.00028   1.91235
   R44        2.52665   0.00005   0.00016  -0.00357  -0.00127   2.52538
   R45        2.03610   0.00004  -0.00004   0.00127   0.00047   2.03657
   R46        4.00809   0.00001   0.00206  -0.06488  -0.02386   3.98423
   R47        1.86243  -0.00004   0.00001  -0.00015   0.00001   1.86244
   R48        2.07448   0.00032  -0.00034   0.01858   0.00729   2.08177
   R49        3.83608   0.00054  -0.00137   0.02742   0.00966   3.84574
   R50        2.39691   0.00071   0.00008  -0.00230  -0.00092   2.39598
   R51        2.57951   0.00025   0.00006  -0.00074  -0.00029   2.57922
   R52        2.86753  -0.00023   0.00011  -0.00523  -0.00199   2.86554
   R53        4.27348  -0.00029  -0.00004  -0.01328  -0.00547   4.26801
   R54        2.77140  -0.00005   0.00010  -0.00502  -0.00188   2.76952
   R55        1.91419   0.00007   0.00002  -0.00041  -0.00014   1.91405
   R56        2.90193   0.00019  -0.00016   0.00617   0.00241   2.90435
   R57        2.07527  -0.00027  -0.00005  -0.00056  -0.00028   2.07499
   R58        2.06910   0.00003  -0.00001   0.00013   0.00004   2.06914
   R59        2.41548  -0.00013  -0.00026   0.00512   0.00189   2.41737
   R60        2.55140  -0.00053  -0.00024   0.00455   0.00158   2.55299
   R61        4.40388   0.00151  -0.00393   0.19661   0.07474   4.47862
   R62        1.91770  -0.00008  -0.00004  -0.00012  -0.00008   1.91762
   R63        2.78928  -0.00027   0.00011  -0.00594  -0.00226   2.78701
   R64        2.06810  -0.00007   0.00006  -0.00202  -0.00074   2.06736
   R65        2.06269   0.00047   0.00012   0.00049   0.00032   2.06300
   R66        2.07387  -0.00011  -0.00011   0.00189   0.00065   2.07452
   R67        2.07209  -0.00001  -0.00002   0.00033   0.00011   2.07220
   R68        2.06844  -0.00001   0.00000  -0.00025  -0.00010   2.06835
   R69        2.06880  -0.00004   0.00000  -0.00025  -0.00010   2.06870
   R70        4.05986  -0.00043   0.00123  -0.06905  -0.02638   4.03348
   R71        2.08189   0.00013   0.00025  -0.00841  -0.00312   2.07878
   R72        2.07551  -0.00018  -0.00028   0.00381   0.00124   2.07675
   R73        2.91815   0.00113  -0.00127   0.02441   0.00850   2.92665
   R74        2.92053  -0.00081  -0.00083  -0.00634  -0.00337   2.91716
   R75        2.07671   0.00012   0.00030  -0.00885  -0.00324   2.07347
   R76        2.07028  -0.00021   0.00006  -0.01381  -0.00546   2.06482
   R77        2.87205   0.00036   0.00014  -0.00438  -0.00161   2.87044
   R78        2.39730  -0.00016   0.00036  -0.00531  -0.00176   2.39553
   R79        2.57379   0.00026   0.00034  -0.00603  -0.00207   2.57172
   R80        1.91009  -0.00042  -0.00039   0.00365   0.00107   1.91116
   R81        1.91489   0.00030  -0.00049   0.00512   0.00155   1.91644
   R82        2.07517  -0.00023  -0.00011  -0.00221  -0.00100   2.07418
   R83        2.07227   0.00029  -0.00042   0.00363   0.00103   2.07330
   R84        2.07568  -0.00016  -0.00036  -0.00031  -0.00049   2.07519
    A1        1.93054  -0.00007  -0.00052   0.01296   0.00466   1.93520
    A2        1.93995   0.00002  -0.00003   0.00265   0.00101   1.94096
    A3        1.93596   0.00013   0.00005   0.00023   0.00019   1.93615
    A4        1.89660  -0.00005   0.00012  -0.00408  -0.00158   1.89502
    A5        1.88039  -0.00001   0.00033  -0.00864  -0.00311   1.87728
    A6        1.87840  -0.00003   0.00008  -0.00400  -0.00151   1.87689
    A7        1.97699  -0.00043  -0.00004  -0.00080  -0.00019   1.97680
    A8        1.90935   0.00014   0.00025  -0.00418  -0.00148   1.90787
    A9        1.90734   0.00013  -0.00004   0.00246   0.00088   1.90821
   A10        1.89821   0.00018  -0.00016   0.00378   0.00131   1.89952
   A11        1.89369   0.00008   0.00004  -0.00209  -0.00084   1.89284
   A12        1.87556  -0.00009  -0.00004   0.00095   0.00036   1.87593
   A13        1.98503  -0.00016  -0.00051   0.02276   0.00864   1.99367
   A14        1.94496   0.00003  -0.00012  -0.00042  -0.00024   1.94472
   A15        1.90714   0.00016  -0.00016   0.01203   0.00458   1.91172
   A16        1.89587   0.00001   0.00027  -0.00766  -0.00284   1.89303
   A17        1.86351   0.00003   0.00032  -0.01385  -0.00527   1.85824
   A18        1.86162  -0.00007   0.00027  -0.01585  -0.00608   1.85555
   A19        2.11410   0.00021  -0.00039   0.01875   0.00717   2.12127
   A20        2.03087  -0.00028   0.00031  -0.01584  -0.00579   2.02508
   A21        2.13809   0.00007   0.00007  -0.00328  -0.00159   2.13649
   A22        1.81924   0.00008   0.00017  -0.01116  -0.00493   1.81432
   A23        1.84258  -0.00010   0.00018  -0.00007   0.00003   1.84261
   A24        1.93987   0.00002  -0.00004   0.00172   0.00065   1.94052
   A25        1.92283   0.00000  -0.00012   0.00112   0.00027   1.92311
   A26        1.94085  -0.00001   0.00002  -0.00044  -0.00013   1.94072
   A27        1.88670  -0.00001  -0.00008   0.00264   0.00095   1.88765
   A28        1.89038  -0.00001   0.00018  -0.00429  -0.00148   1.88890
   A29        1.88128   0.00001   0.00005  -0.00083  -0.00028   1.88101
   A30        1.96961  -0.00006   0.00049  -0.01318  -0.00497   1.96463
   A31        1.90299   0.00004  -0.00013   0.00494   0.00193   1.90492
   A32        1.90808  -0.00001   0.00000  -0.00003   0.00003   1.90811
   A33        1.90656   0.00003  -0.00020   0.00459   0.00168   1.90824
   A34        1.91481   0.00002  -0.00013   0.00353   0.00133   1.91613
   A35        1.85846  -0.00002  -0.00005   0.00098   0.00032   1.85877
   A36        2.31485  -0.00013   0.00060  -0.01487  -0.00555   2.30929
   A37        2.14032   0.00007  -0.00057   0.01338   0.00497   2.14530
   A38        1.82787   0.00006  -0.00003   0.00152   0.00058   1.82845
   A39        1.91559  -0.00009   0.00000  -0.00026  -0.00006   1.91553
   A40        2.25530   0.00005   0.00008  -0.00316  -0.00121   2.25409
   A41        2.11201   0.00003  -0.00007   0.00365   0.00136   2.11337
   A42        1.90046  -0.00004   0.00002  -0.00134  -0.00055   1.89992
   A43        2.18852   0.00002  -0.00004   0.00093   0.00034   2.18886
   A44        2.19399   0.00002   0.00002   0.00070   0.00031   2.19430
   A45        1.91536   0.00002   0.00012  -0.00271  -0.00101   1.91435
   A46        2.18171  -0.00002  -0.00002   0.00016   0.00006   2.18177
   A47        2.18569  -0.00001  -0.00011   0.00279   0.00102   2.18671
   A48        1.86546   0.00004  -0.00011   0.00284   0.00104   1.86651
   A49        2.17935  -0.00049   0.00017   0.00795   0.00305   2.18240
   A50        2.22169   0.00046  -0.00010  -0.00516  -0.00194   2.21975
   A51        1.94152   0.00001   0.00003   0.00011   0.00008   1.94160
   A52        1.93952   0.00011   0.00004  -0.00395  -0.00158   1.93795
   A53        1.92383  -0.00005   0.00013  -0.00135  -0.00039   1.92345
   A54        1.89074  -0.00006  -0.00010   0.00247   0.00087   1.89161
   A55        1.87945   0.00002  -0.00004   0.00123   0.00049   1.87994
   A56        1.88677  -0.00003  -0.00007   0.00175   0.00062   1.88740
   A57        1.96713  -0.00004  -0.00034   0.01101   0.00415   1.97128
   A58        1.90558   0.00000   0.00003  -0.00353  -0.00138   1.90421
   A59        1.90516   0.00007   0.00011  -0.00277  -0.00106   1.90410
   A60        1.90984   0.00004   0.00009  -0.00512  -0.00198   1.90786
   A61        1.91615  -0.00006   0.00019  -0.00234  -0.00077   1.91538
   A62        1.85668   0.00000  -0.00007   0.00225   0.00084   1.85752
   A63        2.30909   0.00009  -0.00033   0.00909   0.00336   2.31246
   A64        2.14713  -0.00009   0.00033  -0.00898  -0.00330   2.14384
   A65        1.82695   0.00000  -0.00002  -0.00008  -0.00006   1.82689
   A66        1.91749   0.00005   0.00021  -0.00333  -0.00111   1.91638
   A67        2.24926  -0.00003  -0.00005   0.00006  -0.00004   2.24923
   A68        2.11629  -0.00002  -0.00017   0.00313   0.00108   2.11737
   A69        1.89881   0.00001  -0.00006   0.00140   0.00051   1.89932
   A70        2.18967  -0.00001   0.00003  -0.00247  -0.00099   2.18868
   A71        2.19467   0.00000   0.00002   0.00079   0.00031   2.19498
   A72        1.91585  -0.00006  -0.00008   0.00176   0.00065   1.91650
   A73        2.18172   0.00004   0.00027  -0.01096  -0.00413   2.17759
   A74        2.18521   0.00002  -0.00018   0.00909   0.00344   2.18865
   A75        1.86567   0.00000  -0.00005   0.00023   0.00001   1.86568
   A76        2.16641   0.00016   0.00077  -0.04157  -0.01582   2.15059
   A77        2.24579  -0.00016  -0.00058   0.03740   0.01429   2.26008
   A78        1.75366   0.00032   0.00033  -0.00907  -0.00376   1.74990
   A79        2.11281  -0.00009  -0.00038  -0.03222  -0.01345   2.09937
   A80        2.07846  -0.00041   0.00204  -0.04327  -0.01545   2.06301
   A81        2.10413  -0.00038   0.00047  -0.02027  -0.00761   2.09652
   A82        2.12894   0.00049   0.00102  -0.02379  -0.00853   2.12041
   A83        2.11148  -0.00013  -0.00043   0.01151   0.00419   2.11567
   A84        2.04255  -0.00036  -0.00058   0.01225   0.00434   2.04689
   A85        2.38153  -0.00039   0.00041   0.00611   0.00260   2.38413
   A86        2.14700   0.00003   0.00098  -0.02874  -0.01041   2.13659
   A87        2.06906  -0.00001  -0.00057   0.01632   0.00590   2.07496
   A88        2.06569  -0.00002  -0.00041   0.01196   0.00431   2.07000
   A89        1.98646  -0.00027  -0.00025   0.01098   0.00423   1.99069
   A90        1.90925   0.00001  -0.00001   0.00235   0.00095   1.91021
   A91        1.89640   0.00015   0.00002  -0.00283  -0.00119   1.89521
   A92        1.81910   0.00005  -0.00035   0.01023   0.00369   1.82280
   A93        1.94744   0.00007   0.00039  -0.01541  -0.00578   1.94165
   A94        1.90258  -0.00002   0.00019  -0.00519  -0.00187   1.90071
   A95        2.09838   0.00030  -0.00005   0.01577   0.00645   2.10482
   A96        2.02282   0.00054   0.00124  -0.03717  -0.01372   2.00910
   A97        2.16006  -0.00084  -0.00128   0.02245   0.00759   2.16766
   A98        2.03854   0.00001   0.00259  -0.06513  -0.02355   2.01499
   A99        2.06087  -0.00001   0.00059  -0.01830  -0.00675   2.05411
   A100       2.16491  -0.00027  -0.00116   0.03054   0.01104   2.17595
   A101       2.03821   0.00026   0.00031  -0.00632  -0.00223   2.03598
   A102       1.90664  -0.00007   0.00025  -0.01177  -0.00447   1.90217
   A103       1.89434   0.00044   0.00030   0.00315   0.00155   1.89589
   A104       1.91201  -0.00032  -0.00103   0.02265   0.00802   1.92003
   A105       1.90638  -0.00020   0.00053  -0.01903  -0.00709   1.89929
   A106       1.93371  -0.00001  -0.00030   0.00362   0.00115   1.93486
   A107       1.91030   0.00016   0.00026   0.00125   0.00074   1.91104
   A108       1.90255   0.00003  -0.00003   0.00114   0.00043   1.90298
   A109       1.90682   0.00004   0.00005  -0.00024  -0.00005   1.90677
   A110       1.97655  -0.00012   0.00005  -0.00332  -0.00128   1.97527
   A111       1.87561  -0.00001  -0.00001   0.00032   0.00011   1.87572
   A112       1.89320   0.00004  -0.00003   0.00116   0.00043   1.89364
   A113       1.90646   0.00002  -0.00002   0.00112   0.00042   1.90688
   A114       1.74255   0.00002   0.00002  -0.00177  -0.00073   1.74182
   A115       1.64757   0.00004   0.00017  -0.01687  -0.00660   1.64098
   A116       1.53373   0.00011   0.00004   0.00569   0.00249   1.53622
   A117       1.65354   0.00006  -0.00113   0.04864   0.01816   1.67170
   A118       1.54259  -0.00008   0.00011  -0.02261  -0.00905   1.53354
   A119       1.49695  -0.00014  -0.00255   0.07251   0.02658   1.52354
   A120       1.52556  -0.00016   0.00046   0.00104   0.00110   1.52666
   A121       1.67979   0.00015  -0.00162   0.05544   0.02050   1.70029
   A122       1.41307   0.00008   0.00215  -0.05026  -0.01810   1.39496
   A123       1.52494   0.00004   0.00129  -0.04582  -0.01691   1.50803
   A124       1.43331   0.00012  -0.00094   0.02349   0.00865   1.44195
   A125       1.66922  -0.00029   0.00181  -0.07111  -0.02665   1.64257
   A126       1.83849  -0.00032  -0.00189   0.03172   0.01083   1.84932
   A127       1.93335   0.00022   0.00125  -0.01229  -0.00367   1.92969
   A128       1.92188   0.00036   0.00116  -0.03361  -0.01227   1.90960
   A129       1.86859   0.00066   0.00242  -0.02117  -0.00608   1.86251
   A130       1.90315   0.00005   0.00105   0.01026   0.00515   1.90830
   A131       1.99108  -0.00092  -0.00380   0.02678   0.00690   1.99798
   A132       1.92300   0.00022   0.00312  -0.07041  -0.02506   1.89794
   A133       1.92198   0.00016   0.00043  -0.00581  -0.00185   1.92012
   A134       2.04463  -0.00006   0.00123  -0.05540  -0.02110   2.02353
   A135       1.86851  -0.00037  -0.00332   0.09196   0.03337   1.90187
   A136       1.83004   0.00022  -0.00104   0.04025   0.01461   1.84465
   A137       1.86619  -0.00022  -0.00106   0.01687   0.00553   1.87172
   A138       2.60995  -0.00470   0.00417  -0.22931  -0.08762   2.52233
   A139       2.11582  -0.00007  -0.00166   0.04502   0.01634   2.13217
   A140       2.06491   0.00111   0.00128  -0.03729  -0.01363   2.05128
   A141       2.10206  -0.00106   0.00029  -0.00801  -0.00291   2.09915
   A142       2.11893   0.00030   0.00068  -0.01163  -0.00543   2.11349
   A143       2.07451  -0.00039   0.00059  -0.02045  -0.00906   2.06545
   A144       2.08430   0.00009  -0.00053   0.00332  -0.00070   2.08360
   A145       1.93134   0.00025  -0.00078   0.01207   0.00406   1.93540
   A146       1.93543  -0.00035   0.00101  -0.01953  -0.00683   1.92861
   A147       1.95448  -0.00038  -0.00170  -0.00068  -0.00200   1.95248
   A148       1.88006   0.00004  -0.00021   0.01014   0.00386   1.88392
   A149       1.88636  -0.00026  -0.00107   0.02488   0.00889   1.89525
   A150       1.87332   0.00074   0.00281  -0.02647  -0.00784   1.86548
   A151       2.90735   0.00002  -0.00110   0.03622   0.01327   2.92062
   A152       3.23951  -0.00012  -0.00252   0.07074   0.02585   3.26536
   A153       3.39012   0.00006   0.00020  -0.01864  -0.00733   3.38280
   A154       3.18727   0.00018  -0.00109   0.05433   0.02066   3.20792
   A155       3.13036   0.00059  -0.00236   0.03289   0.01079   3.14115
   A156       3.31995  -0.00023   0.00085  -0.02571  -0.00950   3.31045
   A157       3.21303   0.00010  -0.00150   0.03463   0.01219   3.22523
   A158       3.20835   0.00021  -0.00039   0.01267   0.00458   3.21292
    D1        1.09006  -0.00009   0.00114  -0.03376  -0.01242   1.07765
    D2       -3.07244  -0.00005   0.00108  -0.03247  -0.01193  -3.08437
    D3       -1.02340   0.00000   0.00115  -0.03231  -0.01184  -1.03524
    D4       -1.01845   0.00000   0.00136  -0.03912  -0.01425  -1.03271
    D5        1.10223   0.00005   0.00130  -0.03782  -0.01377   1.08846
    D6       -3.13191   0.00010   0.00137  -0.03766  -0.01368   3.13760
    D7       -3.10762  -0.00007   0.00124  -0.03599  -0.01315  -3.12077
    D8       -0.98694  -0.00003   0.00118  -0.03469  -0.01266  -0.99960
    D9        1.06210   0.00002   0.00125  -0.03453  -0.01257   1.04953
   D10       -1.19133   0.00011   0.00433  -0.10674  -0.03837  -1.22970
   D11        0.95878   0.00002   0.00421  -0.10003  -0.03577   0.92302
   D12        3.01166   0.00005   0.00437  -0.11227  -0.04053   2.97114
   D13        2.96492   0.00009   0.00416  -0.10358  -0.03730   2.92763
   D14       -1.16814   0.00000   0.00404  -0.09687  -0.03470  -1.20284
   D15        0.88474   0.00003   0.00420  -0.10911  -0.03946   0.84528
   D16        0.92980   0.00005   0.00428  -0.10563  -0.03797   0.89183
   D17        3.07992  -0.00004   0.00416  -0.09892  -0.03537   3.04455
   D18       -1.15038  -0.00001   0.00432  -0.11115  -0.04014  -1.19052
   D19       -0.55885  -0.00008  -0.00592   0.23593   0.08855  -0.47030
   D20        2.59960   0.00003  -0.00527   0.26046   0.09905   2.69865
   D21       -2.73555  -0.00001  -0.00560   0.22611   0.08487  -2.65069
   D22        0.42290   0.00010  -0.00495   0.25064   0.09536   0.51826
   D23        1.54603   0.00005  -0.00621   0.25532   0.09592   1.64195
   D24       -1.57870   0.00016  -0.00556   0.27984   0.10642  -1.47229
   D25       -3.08265   0.00037  -0.00321   0.17063   0.06511  -3.01754
   D26        0.04103   0.00025  -0.00390   0.14447   0.05391   0.09494
   D27        3.08752  -0.00003   0.00115  -0.11823  -0.04625   3.04127
   D28       -0.03696   0.00008   0.00182  -0.09356  -0.03574  -0.07270
   D29       -0.04833  -0.00027   0.00480  -0.17716  -0.06605  -0.11437
   D30       -0.00611  -0.00003   0.00078  -0.02840  -0.01069  -0.01680
   D31        2.28116   0.00004   0.00114  -0.09943  -0.03869   2.24247
   D32       -1.03763  -0.00001  -0.00090   0.02166   0.00770  -1.02993
   D33        1.08424   0.00002  -0.00093   0.02223   0.00789   1.09213
   D34        3.10953   0.00001  -0.00107   0.02615   0.00936   3.11889
   D35       -3.12851  -0.00002  -0.00070   0.01651   0.00592  -3.12259
   D36       -1.00665   0.00001  -0.00073   0.01708   0.00611  -1.00054
   D37        1.01865   0.00000  -0.00086   0.02100   0.00758   1.02623
   D38        1.06993  -0.00002  -0.00069   0.01709   0.00617   1.07611
   D39       -3.09139   0.00001  -0.00072   0.01766   0.00636  -3.08503
   D40       -1.06609   0.00000  -0.00086   0.02158   0.00784  -1.05826
   D41       -0.08575   0.00005   0.00069  -0.00843  -0.00265  -0.08840
   D42        3.03460   0.00007   0.00015  -0.00662  -0.00246   3.03214
   D43       -2.20559   0.00001   0.00068  -0.00918  -0.00297  -2.20857
   D44        0.91476   0.00003   0.00014  -0.00736  -0.00278   0.91198
   D45        2.04650   0.00002   0.00093  -0.01498  -0.00508   2.04143
   D46       -1.11633   0.00003   0.00039  -0.01317  -0.00488  -1.12121
   D47        3.11887   0.00007  -0.00011   0.01459   0.00575   3.12463
   D48        0.00303   0.00003  -0.00043   0.00381   0.00109   0.00412
   D49       -0.00422   0.00006   0.00037   0.01286   0.00553   0.00131
   D50       -3.12007   0.00002   0.00005   0.00208   0.00086  -3.11921
   D51       -3.11871  -0.00007  -0.00007  -0.01123  -0.00458  -3.12329
   D52        0.00201  -0.00004  -0.00016   0.00354   0.00124   0.00325
   D53        0.00672  -0.00006  -0.00048  -0.01008  -0.00452   0.00220
   D54        3.12745  -0.00003  -0.00057   0.00469   0.00131   3.12875
   D55        0.00017  -0.00004  -0.00013  -0.01108  -0.00457  -0.00440
   D56       -2.95789  -0.00017   0.00006  -0.04094  -0.01640  -2.97429
   D57        3.11849   0.00000   0.00016  -0.00144  -0.00039   3.11810
   D58        0.16043  -0.00013   0.00035  -0.03130  -0.01222   0.14821
   D59       -0.00696   0.00004   0.00042   0.00360   0.00187  -0.00510
   D60        3.10466   0.00001  -0.00017   0.01219   0.00470   3.10937
   D61       -3.12760   0.00001   0.00051  -0.01123  -0.00398  -3.13159
   D62       -0.01598  -0.00003  -0.00008  -0.00264  -0.00115  -0.01712
   D63        0.00417   0.00000  -0.00018   0.00446   0.00160   0.00577
   D64        2.95641   0.00000  -0.00034   0.03711   0.01446   2.97087
   D65       -3.10738   0.00003   0.00041  -0.00410  -0.00122  -3.10860
   D66       -0.15514   0.00004   0.00025   0.02855   0.01164  -0.14350
   D67       -2.08999   0.00012   0.00133  -0.10838  -0.04209  -2.13208
   D68        0.98017   0.00002   0.00283  -0.14301  -0.05429   0.92588
   D69        2.65749   0.00018   0.00121  -0.08648  -0.03337   2.62412
   D70       -0.55086  -0.00003   0.00160  -0.09915  -0.03794  -0.58880
   D71        1.27293   0.00004   0.00155  -0.14566  -0.05680   1.21612
   D72       -1.94010  -0.00006   0.00305  -0.18029  -0.06900  -2.00910
   D73       -0.26279   0.00010   0.00142  -0.12376  -0.04808  -0.31087
   D74        2.81205  -0.00012   0.00182  -0.13642  -0.05266   2.75940
   D75       -1.06238   0.00002  -0.00039   0.00004  -0.00033  -1.06271
   D76        3.09458   0.00000  -0.00031   0.00169   0.00039   3.09497
   D77        1.07159  -0.00003  -0.00030   0.00250   0.00074   1.07233
   D78        1.04587   0.00002  -0.00048   0.00055  -0.00025   1.04562
   D79       -1.08035   0.00000  -0.00039   0.00220   0.00047  -1.07989
   D80       -3.10335  -0.00004  -0.00038   0.00301   0.00082  -3.10253
   D81        3.13728   0.00002  -0.00045  -0.00069  -0.00074   3.13654
   D82        1.01105   0.00000  -0.00036   0.00096  -0.00002   1.01103
   D83       -1.01194  -0.00004  -0.00035   0.00177   0.00033  -1.01161
   D84        0.19148  -0.00005   0.00002  -0.06224  -0.02491   0.16658
   D85       -2.94483  -0.00005   0.00198  -0.07316  -0.02736  -2.97219
   D86        2.31530  -0.00005  -0.00011  -0.06296  -0.02528   2.29002
   D87       -0.82101  -0.00004   0.00185  -0.07388  -0.02772  -0.84874
   D88       -1.93628  -0.00006  -0.00003  -0.06454  -0.02585  -1.96213
   D89        1.21058  -0.00006   0.00193  -0.07546  -0.02829   1.18229
   D90       -3.13512   0.00000   0.00143  -0.00897  -0.00222  -3.13734
   D91       -0.01215  -0.00005   0.00087  -0.01776  -0.00621  -0.01836
   D92        0.00190  -0.00001  -0.00027   0.00047  -0.00010   0.00179
   D93        3.12487  -0.00005  -0.00082  -0.00832  -0.00409   3.12077
   D94        3.13338   0.00005  -0.00089   0.00620   0.00164   3.13502
   D95       -0.00033   0.00003  -0.00280   0.04298   0.01441   0.01408
   D96       -0.00418   0.00005   0.00062  -0.00219  -0.00024  -0.00442
   D97       -3.13789   0.00003  -0.00130   0.03459   0.01253  -3.12536
   D98        0.00112  -0.00004  -0.00019   0.00144   0.00041   0.00153
   D99        3.04041  -0.00006   0.00119  -0.03337  -0.01195   3.02845
   D100      -3.12351   0.00000   0.00032   0.00947   0.00406  -3.11946
   D101      -0.08423  -0.00002   0.00169  -0.02534  -0.00830  -0.09253
   D102       0.00512  -0.00008  -0.00077   0.00322   0.00051   0.00563
   D103      -3.10704  -0.00006  -0.00126   0.00712   0.00160  -3.10543
   D104       3.13879  -0.00006   0.00116  -0.03371  -0.01232   3.12647
   D105       0.02664  -0.00004   0.00067  -0.02981  -0.01123   0.01541
   D106      -0.00381   0.00007   0.00058  -0.00283  -0.00056  -0.00437
   D107      -3.03690   0.00007  -0.00097   0.04043   0.01529  -3.02161
   D108       3.10827   0.00005   0.00108  -0.00716  -0.00182   3.10646
   D109       0.07518   0.00005  -0.00047   0.03610   0.01404   0.08922
   D110       0.52441  -0.00012  -0.00123   0.03604   0.01305   0.53746
   D111       2.05267  -0.00002  -0.00117   0.03793   0.01403   2.06670
   D112      -2.79553   0.00012  -0.00207   0.06175   0.02254  -2.77299
   D113      -1.12258  -0.00015  -0.00016  -0.01358  -0.00560  -1.12818
   D114      -2.74268  -0.00013   0.00051  -0.01050  -0.00380  -2.74648
   D115      -1.21442  -0.00003   0.00057  -0.00861  -0.00282  -1.21724
   D116       0.22056   0.00010  -0.00034   0.01521   0.00570   0.22626
   D117       1.89352  -0.00016   0.00158  -0.06012  -0.02245   1.87107
   D118       0.03398  -0.00020  -0.00144   0.08395   0.03193   0.06591
   D119      -2.29618   0.00014  -0.00438   0.18160   0.06795  -2.22823
   D120      -0.02190  -0.00007   0.00002  -0.02447  -0.00963  -0.03153
   D121      -1.56371  -0.00020   0.00008  -0.03249  -0.01281  -1.57653
   D122      -2.97684  -0.00031   0.00048  -0.03975  -0.01512  -2.99196
   D123       1.62844   0.00000  -0.00102   0.02166   0.00775   1.63619
   D124      -2.20884  -0.00002  -0.00242   0.07481   0.02744  -2.18140
   D125       2.53253  -0.00015  -0.00236   0.06679   0.02425   2.55678
   D126       1.11940  -0.00026  -0.00196   0.05953   0.02195   1.14135
   D127      -0.55851   0.00005  -0.00347   0.12093   0.04482  -0.51369
   D128       0.79013  -0.00013  -0.00176   0.05909   0.02164   0.81177
   D129      -2.37466  -0.00001  -0.00086   0.05742   0.02193  -2.35273
   D130       0.09617   0.00006   0.00123  -0.00519  -0.00086   0.09531
   D131      -3.10404   0.00012   0.00125  -0.01427  -0.00444  -3.10847
   D132      -3.02310  -0.00006   0.00036  -0.00359  -0.00114  -3.02424
   D133       0.05988   0.00000   0.00038  -0.01267  -0.00472   0.05516
   D134      -1.16270  -0.00008  -0.00034  -0.01578  -0.00668  -1.16938
   D135       0.88220  -0.00005  -0.00035  -0.01488  -0.00633   0.87587
   D136       3.01133  -0.00007  -0.00031  -0.01588  -0.00669   3.00464
   D137       1.95680   0.00005   0.00054  -0.01784  -0.00657   1.95023
   D138      -2.28148   0.00008   0.00053  -0.01694  -0.00622  -2.28770
   D139      -0.15235   0.00005   0.00056  -0.01793  -0.00658  -0.15893
   D140      -3.12371   0.00003  -0.00194   0.01694   0.00457  -3.11914
   D141       1.41567   0.00001  -0.00196   0.01795   0.00502   1.42070
   D142      -1.47970   0.00007  -0.00172  -0.00105  -0.00234  -1.48204
   D143      -0.08446   0.00014   0.00061  -0.05792  -0.02279  -0.10725
   D144      -0.25053  -0.00046  -0.01225  -0.44819  -0.19106  -0.44158
   D145      -1.42129   0.00003   0.00273  -0.08345  -0.03063  -1.45193
   D146       0.60528  -0.00006   0.00214  -0.06241  -0.02277   0.58251
   D147       2.68051   0.00002   0.00238  -0.06899  -0.02517   2.65533
   D148       1.77880  -0.00004   0.00272  -0.07453  -0.02712   1.75169
   D149      -2.47781  -0.00012   0.00213  -0.05349  -0.01925  -2.49706
   D150      -0.40258  -0.00005   0.00237  -0.06007  -0.02166  -0.42424
   D151       0.72538  -0.00012  -0.00230   0.04546   0.01601   0.74139
   D152      -2.48042  -0.00015  -0.00383   0.06381   0.02179  -2.45863
   D153      -1.35330  -0.00003  -0.00193   0.03011   0.01015  -1.34315
   D154       1.72408  -0.00006  -0.00346   0.04846   0.01593   1.74001
   D155       2.87924  -0.00008  -0.00215   0.03791   0.01307   2.89232
   D156      -0.32656  -0.00010  -0.00368   0.05626   0.01886  -0.30770
   D157       0.95402  -0.00024   0.00204  -0.06871  -0.02532   0.92870
   D158      -2.11808  -0.00027   0.00357  -0.08628  -0.03084  -2.14892
   D159      -0.01085  -0.00005   0.00215  -0.05057  -0.01807  -0.02892
   D160      -2.93605  -0.00001   0.00352  -0.08240  -0.02942  -2.96547
   D161       3.06401  -0.00003   0.00062  -0.03187  -0.01215   3.05186
   D162       0.13880   0.00002   0.00200  -0.06371  -0.02349   0.11531
   D163      -2.76514   0.00030  -0.00156   0.10437   0.04003  -2.72511
   D164       0.49174   0.00036  -0.00286   0.13060   0.04917   0.54091
   D165      -1.21266   0.00024  -0.00101   0.06987   0.02687  -1.18579
   D166       2.00014   0.00046  -0.00158   0.09023   0.03484   2.03498
   D167      -2.63156  -0.00030   0.00542  -0.25262  -0.09563  -2.72718
   D168      -0.55446  -0.00033   0.00639  -0.28053  -0.10582  -0.66028
   D169       1.53050  -0.00005   0.00628  -0.26386  -0.09925   1.43126
   D170       0.72385  -0.00023   0.00674  -0.28264  -0.10633   0.61753
   D171       2.80095  -0.00025   0.00771  -0.31054  -0.11652   2.68443
   D172      -1.39727   0.00002   0.00760  -0.29388  -0.10995  -1.50722
   D173       2.84505   0.00009  -0.01082  -0.45593  -0.19340   2.65165
   D174      -1.69862   0.00009  -0.01073  -0.45918  -0.19458  -1.89320
   D175       1.20095   0.00005  -0.01113  -0.43339  -0.18440   1.01655
   D176      -0.20658  -0.00005  -0.01334  -0.38232  -0.16643  -0.37301
   D177       1.03784   0.00032   0.00384  -0.28617  -0.11048   0.92736
   D178       3.09507   0.00010   0.00192  -0.21974  -0.08604   3.00903
   D179      -1.05126  -0.00010   0.00177  -0.24383  -0.09586  -1.14712
   D180      -0.95798   0.00022   0.00407  -0.30573  -0.11807  -1.07605
   D181       1.09925  -0.00001   0.00215  -0.23929  -0.09362   1.00563
   D182      -3.04708  -0.00021   0.00201  -0.26339  -0.10345   3.13265
   D183      -3.06512   0.00027   0.00346  -0.32046  -0.12457   3.09350
   D184      -1.00788   0.00004   0.00154  -0.25403  -0.10013  -1.10801
   D185       1.12897  -0.00016   0.00140  -0.27813  -0.10995   1.01902
   D186      -3.08755  -0.00007   0.01340  -0.14058  -0.04283  -3.13038
   D187      -1.00229  -0.00009   0.01328  -0.13270  -0.03981  -1.04209
   D188       1.08979   0.00035   0.01640  -0.18017  -0.05565   1.03414
   D189      -1.07844  -0.00022   0.01237  -0.11529  -0.03376  -1.11220
   D190       1.00682  -0.00024   0.01226  -0.10741  -0.03074   0.97609
   D191       3.09890   0.00020   0.01537  -0.15487  -0.04658   3.05232
   D192       1.00931   0.00005   0.01370  -0.11754  -0.03331   0.97600
   D193       3.09458   0.00004   0.01358  -0.10966  -0.03029   3.06429
   D194      -1.09653   0.00048   0.01669  -0.15713  -0.04613  -1.14266
   D195      -2.61310   0.00002  -0.00011   0.58032   0.23194  -2.38115
   D196       0.55845   0.00031   0.00241   0.59113   0.23882   0.79727
   D197       1.53231  -0.00040  -0.00415   0.67565   0.26627   1.79858
   D198      -1.57933  -0.00011  -0.00162   0.68646   0.27314  -1.30619
   D199      -0.44773   0.00001   0.00046   0.54694   0.21912  -0.22861
   D200       2.72382   0.00030   0.00299   0.55775   0.22599   2.94981
   D201      -2.38963  -0.00110   0.01696  -0.89429  -0.34072  -2.73035
   D202       0.72137  -0.00136   0.01441  -0.90580  -0.34795   0.37343
   D203      -0.00452  -0.00018  -0.00695   0.07251   0.02195   0.01743
   D204       3.02436  -0.00020   0.00559  -0.22339  -0.08359   2.94078
   D205      -3.11640   0.00010  -0.00440   0.08228   0.02833  -3.08807
   D206      -0.08752   0.00007   0.00815  -0.21362  -0.07720  -0.16472
         Item               Value     Threshold  Converged?
 Maximum Force            0.004704     0.000450     NO 
 RMS     Force            0.000322     0.000300     NO 
 Maximum Displacement     2.718834     0.001800     NO 
 RMS     Displacement     0.426110     0.001200     NO 
 Predicted change in Energy=-1.297461D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.898228   -1.370681    0.298694
      2          6           0        6.197853   -0.014815   -0.372809
      3          6           0        5.248796    1.112559    0.081194
      4          6           0        3.814031    0.970065   -0.431343
      5          8           0        3.550765    0.350207   -1.516221
      6          8           0        2.868290    1.557790    0.304287
      7          6           0        2.467540   -4.213422   -2.843329
      8          6           0        1.083522   -4.121543   -3.519629
      9          6           0        0.222716   -3.037811   -2.928511
     10          6           0        0.404618   -2.185784   -1.851495
     11          7           0       -1.027918   -2.678770   -3.462253
     12          6           0       -1.549558   -1.649226   -2.717301
     13          7           0       -0.702365   -1.332793   -1.729562
     14          6           0       -4.038168   -4.052257    2.260166
     15          6           0       -4.691581   -2.673775    2.497267
     16          6           0       -3.923354   -1.543109    1.864543
     17          6           0       -2.854408   -1.515537    0.980993
     18          7           0       -4.214862   -0.191686    2.112595
     19          6           0       -3.337630    0.589409    1.398934
     20          7           0       -2.503851   -0.187683    0.701196
     21          1           0        4.887803   -1.719299    0.043522
     22          1           0        5.978148   -1.298812    1.394052
     23          1           0        6.607797   -2.138954   -0.035055
     24          1           0        7.233118    0.280988   -0.149023
     25          1           0        6.113768   -0.122162   -1.461092
     26          1           0        5.220358    1.196461    1.175647
     27          1           0        5.619832    2.079796   -0.293827
     28          1           0        3.014634   -3.267487   -2.930553
     29          1           0        3.067471   -4.999535   -3.315165
     30          1           0        2.373007   -4.458164   -1.778099
     31          1           0        1.219295   -3.932926   -4.595394
     32          1           0        0.571385   -5.092129   -3.434618
     33          1           0        1.241044   -2.110963   -1.177583
     34          1           0       -1.463419   -3.102099   -4.271804
     35          1           0       -2.485782   -1.155124   -2.916290
     36          1           0       -3.980951   -4.286263    1.189876
     37          1           0       -3.023929   -4.083782    2.675707
     38          1           0       -4.628853   -4.838907    2.742214
     39          1           0       -4.774788   -2.496156    3.579924
     40          1           0       -5.719497   -2.690279    2.104694
     41          1           0       -2.311920   -2.340038    0.550853
     42          1           0       -4.940187    0.147594    2.731367
     43          1           0       -3.311579    1.666455    1.426251
     44          8           0        0.913246    1.172846   -1.132542
     45          1           0        1.442284    0.711515   -1.824367
     46          1           0        1.706188    1.412251   -0.406245
     47          6           0       -2.836088    2.402420   -2.027847
     48          8           0       -2.215205    1.301875   -1.923563
     49          7           0       -2.215370    3.595845   -1.796979
     50          6           0       -0.777507    3.695137   -1.531306
     51          6           0       -0.391511    3.434503   -0.066663
     52          8           0       -0.931856    2.478051    0.588794
     53          7           0        0.585049    4.231485    0.419444
     54          1           0       -0.246729    2.917848   -2.096804
     55          1           0       -0.427967    4.677674   -1.864982
     56          1           0       -2.756323    4.449598   -1.863211
     57          1           0        0.998992    4.909060   -0.212442
     58          6           0        1.264439    4.032141    1.713198
     59          1           0        1.672212    4.989011    2.052243
     60          1           0        0.530479    3.683856    2.442443
     61          1           0        2.060274    3.283313    1.608113
     62          6           0       -4.293692    2.446165   -2.443646
     63          1           0       -4.378541    2.114080   -3.485261
     64          1           0       -4.865840    1.745315   -1.827664
     65          1           0       -4.735719    3.444182   -2.360196
     66         30           0       -0.810469    0.344736   -0.436424
     67          6           0        2.303633   -1.357751    4.130261
     68          1           0        2.706961   -0.424315    4.549919
     69          1           0        3.056740   -2.131402    4.335260
     70          6           0        2.180459   -1.253105    2.590003
     71          1           0        3.150074   -0.945334    2.178849
     72          1           0        1.908608   -2.224372    2.169722
     73          8           0        0.382525   -0.503848    1.116779
     74          6           0        1.174161   -0.240452    2.071191
     75          7           0        1.174746    0.995492    2.640827
     76          1           0        1.832091    1.233467    3.371637
     77          1           0        0.639641    1.731896    2.193786
     78          6           0        0.988951   -1.719662    4.853882
     79          1           0        0.570693   -2.655299    4.460966
     80          1           0        1.166026   -1.853574    5.928327
     81          1           0        0.234336   -0.928509    4.751170
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0955776      0.0746613      0.0697534
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4800.3555137098 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33015 LenP2D=  118762.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997115    0.070896    0.013008    0.023813 Ang=   8.71 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.97632596     A.U. after   14 cycles
            NFock= 14  Conv=0.57D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33015 LenP2D=  118762.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000175975    0.000135439    0.000163795
      3        6          -0.000062884    0.000592454   -0.000067294
      4        6          -0.000626693   -0.000583171    0.001031780
      5        8          -0.000407021    0.000138461   -0.000927980
      6        8          -0.001216428    0.001398948    0.002032220
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000167649    0.000063800   -0.000008735
      9        6          -0.000101181   -0.000048245    0.000616477
     10        6          -0.000238597    0.000111597   -0.001330157
     11        7           0.000364328   -0.000094871   -0.000248742
     12        6          -0.000523777   -0.000704688   -0.000144515
     13        7           0.001011310    0.001153069    0.000980860
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000092059    0.000011279   -0.000060743
     16        6          -0.000498371   -0.000993174    0.000508571
     17        6           0.001144886   -0.000293158   -0.000622436
     18        7           0.000418952   -0.000029850   -0.000418416
     19        6          -0.000313959    0.001250267    0.000158255
     20        7           0.000051439   -0.000396112   -0.000340262
     21        1          -0.000313091    0.000678686   -0.000015590
     22        1           0.000108555    0.000026065    0.000290198
     23        1          -0.000040214   -0.000028204   -0.000038476
     24        1           0.000033717    0.000010705    0.000086786
     25        1          -0.000147603   -0.000036984   -0.000019931
     26        1           0.000000239   -0.000112979    0.000047803
     27        1           0.000074848   -0.000073652   -0.000039839
     28        1          -0.000024649   -0.000019801    0.000014841
     29        1          -0.000007007    0.000034596    0.000025764
     30        1           0.000058871    0.000033504    0.000008890
     31        1          -0.000043543   -0.000044825   -0.000045352
     32        1           0.000067060   -0.000001651    0.000065924
     33        1          -0.000177817   -0.000081568    0.000069094
     34        1          -0.000026680   -0.000033572    0.000015730
     35        1          -0.000006237    0.000008465    0.000099297
     36        1          -0.000102330    0.000056355   -0.000076604
     37        1          -0.000012127   -0.000205833    0.000087465
     38        1          -0.000001108   -0.000006196   -0.000089168
     39        1           0.000092703   -0.000062933   -0.000093859
     40        1           0.000083363    0.000178931    0.000012770
     41        1          -0.000069108    0.000009286    0.000021461
     42        1           0.000041558    0.000156116   -0.000043057
     43        1          -0.000338759   -0.000176078   -0.000109509
     44        8          -0.000943761    0.000726825    0.002223941
     45        1           0.000870785   -0.000114162    0.000403196
     46        1          -0.000214844    0.000188027   -0.000428542
     47        6           0.000042211    0.000594486    0.000266809
     48        8          -0.000245478   -0.001708217   -0.000612708
     49        7          -0.000112755   -0.000010441   -0.000179991
     50        6          -0.000065589    0.000498736    0.000282345
     51        6           0.001297397    0.000378534    0.003895474
     52        8          -0.004616222    0.003375450   -0.002275236
     53        7          -0.000681505    0.000445666   -0.000360012
     54        1           0.000231760    0.000136543   -0.000357910
     55        1           0.000031408    0.000093850    0.000169313
     56        1           0.000133780    0.000125085   -0.000235175
     57        1           0.000459952    0.000252124   -0.000429787
     58        6           0.000570271    0.000042379    0.001178396
     59        1          -0.000395217   -0.000854361   -0.000218725
     60        1           0.001998501    0.003198231   -0.001784398
     61        1          -0.001991022    0.002676840    0.001999748
     62        6          -0.000226976    0.000025516   -0.000085506
     63        1           0.000051329   -0.000002865   -0.000020797
     64        1          -0.000004488    0.000017233    0.000025299
     65        1          -0.000028618   -0.000002789    0.000025803
     66       30          -0.000102583   -0.001983767   -0.000265678
     67        6           0.000594387   -0.000744015   -0.001024920
     68        1          -0.000774178    0.000388048   -0.000126041
     69        1           0.000181973    0.000970719   -0.000810334
     70        6           0.003049692    0.001631548   -0.001303672
     71        1          -0.001717428   -0.002840602    0.002094228
     72        1          -0.000937106   -0.000832299    0.001151310
     73        8           0.001220012   -0.006630967    0.003680086
     74        6          -0.001681590    0.010360321   -0.006084841
     75        7           0.004057056   -0.006954475   -0.003354272
     76        1          -0.000668695   -0.000160036    0.002119842
     77        1           0.002531515   -0.003616072   -0.001708027
     78        6          -0.000470455    0.000502779   -0.001130831
     79        1           0.000657994    0.000176617    0.000076470
     80        1          -0.000500093   -0.000944507   -0.000098410
     81        1          -0.000013984   -0.000811549    0.001837107
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010360321 RMS     0.001412699

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016573706 RMS     0.002358063
 Search for a local minimum.
 Step number  20 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   18   20   19
 DE=  3.65D-03 DEPred=-1.30D-03 R=-2.81D+00
 Trust test=-2.81D+00 RLast= 1.06D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.66804.
 Iteration  1 RMS(Cart)=  0.23876241 RMS(Int)=  0.01238902
 Iteration  2 RMS(Cart)=  0.06907535 RMS(Int)=  0.00130898
 Iteration  3 RMS(Cart)=  0.00373766 RMS(Int)=  0.00003641
 Iteration  4 RMS(Cart)=  0.00001101 RMS(Int)=  0.00003628
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003628
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00104   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00090   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00076   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00017   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00042   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00048   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00063   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00070   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00015   0.00000   0.00000   0.00000  -2.60749
    R1        2.91475   0.00063   0.00119   0.00000   0.00121   2.91596
    R2        2.07664  -0.00052  -0.00122   0.00000  -0.00123   2.07541
    R3        2.07987  -0.00028  -0.00026   0.00000  -0.00028   2.07959
    R4        2.07450   0.00004  -0.00006   0.00000  -0.00004   2.07446
    R5        2.91398  -0.00052   0.00199   0.00000   0.00197   2.91595
    R6        2.07814  -0.00005  -0.00004   0.00000  -0.00004   2.07810
    R7        2.07264  -0.00001  -0.00008   0.00000  -0.00008   2.07255
    R8        2.89168  -0.00060   0.00010   0.00000   0.00009   2.89177
    R9        2.07498  -0.00007  -0.00071   0.00000  -0.00071   2.07427
   R10        2.08201  -0.00011  -0.00058   0.00000  -0.00058   2.08143
   R11        2.41301  -0.00094   0.00025   0.00000   0.00029   2.41330
   R12        2.52192  -0.00041  -0.00070   0.00000  -0.00072   2.52120
   R13        4.08425   0.00051  -0.01726   0.00000  -0.01723   4.06703
   R14        2.58866  -0.00015   0.01208   0.00000   0.01203   2.60070
   R15        2.91614  -0.00015  -0.00022   0.00000  -0.00023   2.91591
   R16        2.07157   0.00000   0.00012   0.00000   0.00012   2.07169
   R17        2.07054  -0.00001  -0.00006   0.00000  -0.00007   2.07047
   R18        2.07315   0.00000   0.00014   0.00000   0.00015   2.07330
   R19        2.84395   0.00058   0.00072   0.00000   0.00074   2.84469
   R20        2.07980  -0.00004  -0.00003   0.00000  -0.00003   2.07977
   R21        2.08003   0.00003   0.00007   0.00000   0.00007   2.08010
   R22        2.61780   0.00131   0.00075   0.00000   0.00078   2.61858
   R23        2.65765  -0.00018  -0.00002   0.00000  -0.00003   2.65762
   R24        2.65092   0.00117   0.00146   0.00000   0.00148   2.65241
   R25        2.03474   0.00007  -0.00027   0.00000  -0.00027   2.03447
   R26        2.59590  -0.00046  -0.00060   0.00000  -0.00061   2.59528
   R27        1.91249   0.00002   0.00004   0.00000   0.00004   1.91253
   R28        2.53075  -0.00009  -0.00023   0.00000  -0.00023   2.53052
   R29        2.03552   0.00003   0.00011   0.00000   0.00011   2.03563
   R30        4.00782   0.00035   0.00287   0.00000   0.00288   4.01071
   R31        2.91740  -0.00016  -0.00012   0.00000  -0.00013   2.91727
   R32        2.07315  -0.00007  -0.00011   0.00000  -0.00010   2.07305
   R33        2.07212  -0.00003   0.00000   0.00000  -0.00001   2.07210
   R34        2.07018   0.00004   0.00011   0.00000   0.00012   2.07029
   R35        2.84648  -0.00081  -0.00064   0.00000  -0.00065   2.84583
   R36        2.07923   0.00009   0.00002   0.00000   0.00002   2.07925
   R37        2.07955   0.00007   0.00000   0.00000   0.00000   2.07956
   R38        2.62125  -0.00107  -0.00053   0.00000  -0.00054   2.62072
   R39        2.65427   0.00072   0.00082   0.00000   0.00082   2.65509
   R40        2.64857  -0.00004  -0.00019   0.00000  -0.00020   2.64837
   R41        2.03452   0.00004   0.00025   0.00000   0.00025   2.03477
   R42        2.59723   0.00075   0.00188   0.00000   0.00188   2.59910
   R43        1.91235   0.00011   0.00019   0.00000   0.00019   1.91253
   R44        2.52538   0.00024   0.00085   0.00000   0.00085   2.52623
   R45        2.03657  -0.00018  -0.00031   0.00000  -0.00031   2.03626
   R46        3.98423   0.00020   0.01594   0.00000   0.01593   4.00016
   R47        1.86244   0.00022  -0.00001   0.00000  -0.00002   1.86242
   R48        2.08177   0.00026  -0.00487   0.00000  -0.00492   2.07686
   R49        3.84574   0.00341  -0.00645   0.00000  -0.00646   3.83927
   R50        2.39598  -0.00039   0.00062   0.00000   0.00064   2.39662
   R51        2.57922  -0.00115   0.00019   0.00000   0.00020   2.57942
   R52        2.86554  -0.00021   0.00133   0.00000   0.00133   2.86687
   R53        4.26801  -0.00111   0.00365   0.00000   0.00368   4.27169
   R54        2.76952  -0.00041   0.00125   0.00000   0.00125   2.77077
   R55        1.91405   0.00013   0.00009   0.00000   0.00009   1.91415
   R56        2.90435  -0.00045  -0.00161   0.00000  -0.00164   2.90271
   R57        2.07499  -0.00037   0.00018   0.00000   0.00018   2.07518
   R58        2.06914   0.00013  -0.00003   0.00000  -0.00003   2.06911
   R59        2.41737   0.00705  -0.00126   0.00000  -0.00129   2.41608
   R60        2.55299   0.00350  -0.00106   0.00000  -0.00106   2.55193
   R61        4.47862   0.01001  -0.04993   0.00000  -0.04994   4.42869
   R62        1.91762  -0.00033   0.00006   0.00000   0.00006   1.91767
   R63        2.78701  -0.00142   0.00151   0.00000   0.00151   2.78853
   R64        2.06736  -0.00058   0.00050   0.00000   0.00050   2.06785
   R65        2.06300   0.00173  -0.00021   0.00000  -0.00021   2.06279
   R66        2.07452  -0.00044  -0.00043   0.00000  -0.00043   2.07409
   R67        2.07220  -0.00002  -0.00007   0.00000  -0.00007   2.07213
   R68        2.06835  -0.00003   0.00006   0.00000   0.00006   2.06841
   R69        2.06870  -0.00001   0.00007   0.00000   0.00007   2.06877
   R70        4.03348   0.00429   0.01763   0.00000   0.01763   4.05110
   R71        2.07878   0.00064   0.00208   0.00000   0.00208   2.08086
   R72        2.07675  -0.00052  -0.00083   0.00000  -0.00083   2.07592
   R73        2.92665   0.00126  -0.00568   0.00000  -0.00568   2.92097
   R74        2.91716  -0.00035   0.00225   0.00000   0.00225   2.91941
   R75        2.07347   0.00149   0.00217   0.00000   0.00217   2.07564
   R76        2.06482   0.00095   0.00365   0.00000   0.00365   2.06847
   R77        2.87044   0.00122   0.00108   0.00000   0.00108   2.87151
   R78        2.39553   0.00344   0.00118   0.00000   0.00118   2.39671
   R79        2.57172  -0.00887   0.00138   0.00000   0.00138   2.57310
   R80        1.91116  -0.00127  -0.00072   0.00000  -0.00072   1.91045
   R81        1.91644  -0.00217  -0.00104   0.00000  -0.00104   1.91540
   R82        2.07418   0.00009   0.00067   0.00000   0.00067   2.07484
   R83        2.07330   0.00016  -0.00069   0.00000  -0.00069   2.07261
   R84        2.07519  -0.00017   0.00033   0.00000   0.00033   2.07551
    A1        1.93520  -0.00073  -0.00311   0.00000  -0.00311   1.93209
    A2        1.94096   0.00002  -0.00068   0.00000  -0.00067   1.94029
    A3        1.93615   0.00022  -0.00013   0.00000  -0.00014   1.93601
    A4        1.89502   0.00019   0.00106   0.00000   0.00107   1.89610
    A5        1.87728   0.00032   0.00208   0.00000   0.00208   1.87936
    A6        1.87689   0.00002   0.00101   0.00000   0.00101   1.87790
    A7        1.97680  -0.00209   0.00012   0.00000   0.00008   1.97688
    A8        1.90787   0.00078   0.00099   0.00000   0.00100   1.90887
    A9        1.90821   0.00045  -0.00059   0.00000  -0.00057   1.90764
   A10        1.89952   0.00061  -0.00087   0.00000  -0.00086   1.89865
   A11        1.89284   0.00070   0.00056   0.00000   0.00057   1.89342
   A12        1.87593  -0.00037  -0.00024   0.00000  -0.00025   1.87568
   A13        1.99367  -0.00190  -0.00577   0.00000  -0.00578   1.98788
   A14        1.94472  -0.00009   0.00016   0.00000   0.00015   1.94487
   A15        1.91172   0.00111  -0.00306   0.00000  -0.00304   1.90867
   A16        1.89303   0.00056   0.00190   0.00000   0.00191   1.89493
   A17        1.85824   0.00068   0.00352   0.00000   0.00353   1.86177
   A18        1.85555  -0.00022   0.00406   0.00000   0.00406   1.85961
   A19        2.12127   0.00048  -0.00479   0.00000  -0.00481   2.11647
   A20        2.02508  -0.00041   0.00387   0.00000   0.00381   2.02889
   A21        2.13649  -0.00005   0.00107   0.00000   0.00115   2.13764
   A22        1.81432  -0.00029   0.00329   0.00000   0.00344   1.81775
   A23        1.84261   0.00077  -0.00002   0.00000   0.00000   1.84262
   A24        1.94052   0.00003  -0.00043   0.00000  -0.00043   1.94009
   A25        1.92311   0.00001  -0.00018   0.00000  -0.00017   1.92294
   A26        1.94072  -0.00008   0.00009   0.00000   0.00008   1.94080
   A27        1.88765  -0.00003  -0.00063   0.00000  -0.00062   1.88702
   A28        1.88890   0.00002   0.00099   0.00000   0.00097   1.88987
   A29        1.88101   0.00005   0.00019   0.00000   0.00019   1.88119
   A30        1.96463   0.00120   0.00332   0.00000   0.00337   1.96800
   A31        1.90492  -0.00045  -0.00129   0.00000  -0.00131   1.90361
   A32        1.90811  -0.00021  -0.00002   0.00000  -0.00003   1.90808
   A33        1.90824  -0.00031  -0.00112   0.00000  -0.00113   1.90711
   A34        1.91613  -0.00043  -0.00089   0.00000  -0.00090   1.91524
   A35        1.85877   0.00013  -0.00021   0.00000  -0.00021   1.85857
   A36        2.30929   0.00135   0.00371   0.00000   0.00376   2.31305
   A37        2.14530  -0.00126  -0.00332   0.00000  -0.00337   2.14193
   A38        1.82845  -0.00010  -0.00039   0.00000  -0.00039   1.82806
   A39        1.91553  -0.00042   0.00004   0.00000   0.00003   1.91556
   A40        2.25409   0.00003   0.00081   0.00000   0.00082   2.25491
   A41        2.11337   0.00039  -0.00091   0.00000  -0.00090   2.11247
   A42        1.89992   0.00027   0.00036   0.00000   0.00037   1.90029
   A43        2.18886  -0.00017  -0.00023   0.00000  -0.00023   2.18863
   A44        2.19430  -0.00010  -0.00021   0.00000  -0.00021   2.19409
   A45        1.91435   0.00053   0.00068   0.00000   0.00069   1.91504
   A46        2.18177  -0.00033  -0.00004   0.00000  -0.00005   2.18172
   A47        2.18671  -0.00019  -0.00068   0.00000  -0.00069   2.18603
   A48        1.86651  -0.00028  -0.00070   0.00000  -0.00070   1.86581
   A49        2.18240   0.00025  -0.00204   0.00000  -0.00197   2.18043
   A50        2.21975   0.00003   0.00130   0.00000   0.00125   2.22100
   A51        1.94160  -0.00002  -0.00005   0.00000  -0.00005   1.94155
   A52        1.93795   0.00030   0.00105   0.00000   0.00106   1.93901
   A53        1.92345  -0.00006   0.00026   0.00000   0.00026   1.92370
   A54        1.89161  -0.00017  -0.00058   0.00000  -0.00058   1.89104
   A55        1.87994   0.00006  -0.00033   0.00000  -0.00034   1.87960
   A56        1.88740  -0.00012  -0.00042   0.00000  -0.00041   1.88698
   A57        1.97128  -0.00154  -0.00277   0.00000  -0.00279   1.96849
   A58        1.90421   0.00026   0.00092   0.00000   0.00092   1.90513
   A59        1.90410   0.00069   0.00071   0.00000   0.00072   1.90482
   A60        1.90786   0.00057   0.00132   0.00000   0.00133   1.90919
   A61        1.91538   0.00033   0.00052   0.00000   0.00052   1.91590
   A62        1.85752  -0.00025  -0.00056   0.00000  -0.00056   1.85695
   A63        2.31246  -0.00106  -0.00225   0.00000  -0.00226   2.31020
   A64        2.14384   0.00084   0.00220   0.00000   0.00221   2.14605
   A65        1.82689   0.00023   0.00004   0.00000   0.00004   1.82693
   A66        1.91638   0.00020   0.00074   0.00000   0.00074   1.91711
   A67        2.24923  -0.00004   0.00002   0.00000   0.00003   2.24925
   A68        2.11737  -0.00016  -0.00072   0.00000  -0.00072   2.11665
   A69        1.89932  -0.00027  -0.00034   0.00000  -0.00034   1.89898
   A70        2.18868   0.00025   0.00066   0.00000   0.00067   2.18935
   A71        2.19498   0.00001  -0.00021   0.00000  -0.00020   2.19478
   A72        1.91650  -0.00043  -0.00044   0.00000  -0.00044   1.91606
   A73        2.17759   0.00044   0.00276   0.00000   0.00276   2.18035
   A74        2.18865  -0.00002  -0.00230   0.00000  -0.00230   2.18636
   A75        1.86568   0.00027  -0.00001   0.00000   0.00000   1.86568
   A76        2.15059   0.00019   0.01057   0.00000   0.01056   2.16115
   A77        2.26008  -0.00050  -0.00955   0.00000  -0.00953   2.25056
   A78        1.74990  -0.00079   0.00251   0.00000   0.00262   1.75252
   A79        2.09937  -0.00311   0.00898   0.00000   0.00902   2.10839
   A80        2.06301   0.00479   0.01032   0.00000   0.01036   2.07337
   A81        2.09652   0.00067   0.00508   0.00000   0.00508   2.10160
   A82        2.12041   0.00092   0.00570   0.00000   0.00570   2.12611
   A83        2.11567  -0.00035  -0.00280   0.00000  -0.00280   2.11286
   A84        2.04689  -0.00057  -0.00290   0.00000  -0.00290   2.04399
   A85        2.38413   0.00206  -0.00174   0.00000  -0.00168   2.38245
   A86        2.13659   0.00148   0.00695   0.00000   0.00693   2.14352
   A87        2.07496  -0.00071  -0.00394   0.00000  -0.00393   2.07103
   A88        2.07000  -0.00079  -0.00288   0.00000  -0.00287   2.06713
   A89        1.99069   0.00130  -0.00282   0.00000  -0.00284   1.98785
   A90        1.91021   0.00062  -0.00064   0.00000  -0.00064   1.90956
   A91        1.89521  -0.00132   0.00080   0.00000   0.00082   1.89602
   A92        1.82280  -0.00044  -0.00247   0.00000  -0.00246   1.82034
   A93        1.94165  -0.00030   0.00386   0.00000   0.00387   1.94552
   A94        1.90071   0.00020   0.00125   0.00000   0.00124   1.90195
   A95        2.10482  -0.00250  -0.00431   0.00000  -0.00435   2.10047
   A96        2.00910  -0.00899   0.00917   0.00000   0.00919   2.01829
   A97        2.16766   0.01161  -0.00507   0.00000  -0.00505   2.16261
   A98        2.01499   0.00357   0.01573   0.00000   0.01575   2.03075
   A99        2.05411  -0.00479   0.00451   0.00000   0.00452   2.05863
   A100       2.17595   0.00982  -0.00737   0.00000  -0.00737   2.16858
   A101       2.03598  -0.00467   0.00149   0.00000   0.00150   2.03747
   A102       1.90217  -0.00007   0.00298   0.00000   0.00298   1.90516
   A103       1.89589   0.00124  -0.00103   0.00000  -0.00103   1.89486
   A104       1.92003  -0.00152  -0.00536   0.00000  -0.00535   1.91468
   A105       1.89929  -0.00154   0.00474   0.00000   0.00474   1.90403
   A106       1.93486  -0.00118  -0.00077   0.00000  -0.00077   1.93409
   A107       1.91104   0.00310  -0.00049   0.00000  -0.00049   1.91055
   A108       1.90298   0.00007  -0.00029   0.00000  -0.00029   1.90269
   A109       1.90677   0.00002   0.00003   0.00000   0.00003   1.90680
   A110       1.97527  -0.00003   0.00086   0.00000   0.00086   1.97612
   A111       1.87572  -0.00004  -0.00008   0.00000  -0.00008   1.87564
   A112       1.89364  -0.00003  -0.00029   0.00000  -0.00029   1.89335
   A113       1.90688   0.00001  -0.00028   0.00000  -0.00028   1.90660
   A114       1.74182   0.00115   0.00049   0.00000   0.00050   1.74232
   A115       1.64098  -0.00239   0.00441   0.00000   0.00441   1.64539
   A116       1.53622  -0.00150  -0.00167   0.00000  -0.00171   1.53451
   A117       1.67170  -0.00439  -0.01213   0.00000  -0.01210   1.65961
   A118       1.53354   0.00034   0.00605   0.00000   0.00607   1.53962
   A119       1.52354   0.00266  -0.01776   0.00000  -0.01779   1.50575
   A120       1.52666  -0.00697  -0.00073   0.00000  -0.00078   1.52587
   A121       1.70029  -0.00209  -0.01370   0.00000  -0.01368   1.68660
   A122       1.39496  -0.00141   0.01209   0.00000   0.01213   1.40709
   A123       1.50803   0.01028   0.01129   0.00000   0.01127   1.51930
   A124       1.44195  -0.00146  -0.00578   0.00000  -0.00582   1.43613
   A125       1.64257   0.00850   0.01781   0.00000   0.01781   1.66038
   A126       1.84932  -0.00072  -0.00724   0.00000  -0.00724   1.84208
   A127       1.92969   0.00017   0.00245   0.00000   0.00245   1.93214
   A128       1.90960   0.00138   0.00820   0.00000   0.00819   1.91780
   A129       1.86251   0.00150   0.00406   0.00000   0.00407   1.86657
   A130       1.90830  -0.00009  -0.00344   0.00000  -0.00344   1.90486
   A131       1.99798  -0.00216  -0.00461   0.00000  -0.00461   1.99337
   A132       1.89794   0.00135   0.01674   0.00000   0.01675   1.91469
   A133       1.92012   0.00057   0.00124   0.00000   0.00123   1.92135
   A134       2.02353  -0.00127   0.01410   0.00000   0.01414   2.03767
   A135       1.90187  -0.00174  -0.02229   0.00000  -0.02227   1.87960
   A136       1.84465   0.00072  -0.00976   0.00000  -0.00966   1.83500
   A137       1.87172   0.00027  -0.00369   0.00000  -0.00366   1.86806
   A138       2.52233   0.01657   0.05853   0.00000   0.05854   2.58088
   A139       2.13217  -0.00382  -0.01092   0.00000  -0.01092   2.12125
   A140       2.05128   0.00321   0.00911   0.00000   0.00911   2.06039
   A141       2.09915   0.00070   0.00194   0.00000   0.00194   2.10109
   A142       2.11349   0.00095   0.00363   0.00000   0.00399   2.11748
   A143       2.06545  -0.00222   0.00605   0.00000   0.00641   2.07186
   A144       2.08360   0.00150   0.00046   0.00000   0.00083   2.08443
   A145       1.93540   0.00060  -0.00271   0.00000  -0.00271   1.93269
   A146       1.92861  -0.00009   0.00456   0.00000   0.00457   1.93317
   A147       1.95248  -0.00085   0.00134   0.00000   0.00134   1.95382
   A148       1.88392  -0.00030  -0.00258   0.00000  -0.00258   1.88134
   A149       1.89525  -0.00061  -0.00594   0.00000  -0.00594   1.88932
   A150       1.86548   0.00127   0.00524   0.00000   0.00525   1.87073
   A151       2.92062  -0.00037  -0.00887   0.00000  -0.00884   2.91178
   A152       3.26536   0.00382  -0.01727   0.00000  -0.01729   3.24807
   A153       3.38280  -0.00124   0.00489   0.00000   0.00491   3.38771
   A154       3.20792  -0.00589  -0.01380   0.00000  -0.01380   3.19412
   A155       3.14115   0.00233  -0.00721   0.00000  -0.00721   3.13394
   A156       3.31045   0.00308   0.00634   0.00000   0.00636   3.31681
   A157       3.22523  -0.00210  -0.00815   0.00000  -0.00811   3.21711
   A158       3.21292   0.00771  -0.00306   0.00000  -0.00304   3.20989
    D1        1.07765  -0.00015   0.00830   0.00000   0.00831   1.08595
    D2       -3.08437  -0.00023   0.00797   0.00000   0.00798  -3.07639
    D3       -1.03524   0.00003   0.00791   0.00000   0.00792  -1.02731
    D4       -1.03271   0.00009   0.00952   0.00000   0.00951  -1.02319
    D5        1.08846   0.00002   0.00920   0.00000   0.00918   1.09765
    D6        3.13760   0.00028   0.00914   0.00000   0.00913  -3.13646
    D7       -3.12077  -0.00009   0.00878   0.00000   0.00878  -3.11199
    D8       -0.99960  -0.00017   0.00846   0.00000   0.00845  -0.99115
    D9        1.04953   0.00010   0.00840   0.00000   0.00840   1.05793
   D10       -1.22970   0.00061   0.02563   0.00000   0.02563  -1.20407
   D11        0.92302  -0.00017   0.02389   0.00000   0.02389   0.94690
   D12        2.97114   0.00020   0.02707   0.00000   0.02707   2.99821
   D13        2.92763   0.00058   0.02492   0.00000   0.02492   2.95255
   D14       -1.20284  -0.00020   0.02318   0.00000   0.02317  -1.17966
   D15        0.84528   0.00017   0.02636   0.00000   0.02636   0.87164
   D16        0.89183   0.00031   0.02537   0.00000   0.02537   0.91720
   D17        3.04455  -0.00048   0.02363   0.00000   0.02362   3.06817
   D18       -1.19052  -0.00011   0.02681   0.00000   0.02681  -1.16371
   D19       -0.47030  -0.00071  -0.05916   0.00000  -0.05918  -0.52948
   D20        2.69865  -0.00160  -0.06617   0.00000  -0.06620   2.63245
   D21       -2.65069   0.00035  -0.05669   0.00000  -0.05670  -2.70739
   D22        0.51826  -0.00054  -0.06370   0.00000  -0.06372   0.45454
   D23        1.64195   0.00000  -0.06408   0.00000  -0.06408   1.57787
   D24       -1.47229  -0.00089  -0.07109   0.00000  -0.07110  -1.54339
   D25       -3.01754  -0.00035  -0.04350   0.00000  -0.04351  -3.06105
   D26        0.09494   0.00060  -0.03601   0.00000  -0.03602   0.05892
   D27        3.04127   0.00199   0.03089   0.00000   0.03092   3.07219
   D28       -0.07270   0.00108   0.02388   0.00000   0.02391  -0.04879
   D29       -0.11437  -0.00209   0.04412   0.00000   0.04412  -0.07025
   D30       -0.01680  -0.00134   0.00714   0.00000   0.00716  -0.00963
   D31        2.24247  -0.00298   0.02584   0.00000   0.02585   2.26833
   D32       -1.02993   0.00000  -0.00514   0.00000  -0.00513  -1.03506
   D33        1.09213   0.00009  -0.00527   0.00000  -0.00525   1.08687
   D34        3.11889  -0.00012  -0.00625   0.00000  -0.00625   3.11265
   D35       -3.12259   0.00001  -0.00395   0.00000  -0.00395  -3.12655
   D36       -1.00054   0.00011  -0.00408   0.00000  -0.00408  -1.00462
   D37        1.02623  -0.00011  -0.00506   0.00000  -0.00507   1.02115
   D38        1.07611   0.00000  -0.00412   0.00000  -0.00413   1.07198
   D39       -3.08503   0.00009  -0.00425   0.00000  -0.00426  -3.08928
   D40       -1.05826  -0.00012  -0.00523   0.00000  -0.00525  -1.06351
   D41       -0.08840  -0.00014   0.00177   0.00000   0.00176  -0.08664
   D42        3.03214  -0.00011   0.00164   0.00000   0.00163   3.03378
   D43       -2.20857  -0.00015   0.00199   0.00000   0.00198  -2.20658
   D44        0.91198  -0.00012   0.00186   0.00000   0.00185   0.91383
   D45        2.04143   0.00011   0.00339   0.00000   0.00339   2.04482
   D46       -1.12121   0.00014   0.00326   0.00000   0.00326  -1.11795
   D47        3.12463  -0.00030  -0.00384   0.00000  -0.00385   3.12078
   D48        0.00412   0.00002  -0.00073   0.00000  -0.00073   0.00339
   D49        0.00131  -0.00031  -0.00369   0.00000  -0.00370  -0.00239
   D50       -3.11921   0.00001  -0.00058   0.00000  -0.00057  -3.11978
   D51       -3.12329   0.00022   0.00306   0.00000   0.00307  -3.12023
   D52        0.00325   0.00003  -0.00083   0.00000  -0.00083   0.00243
   D53        0.00220   0.00027   0.00302   0.00000   0.00302   0.00523
   D54        3.12875   0.00007  -0.00087   0.00000  -0.00087   3.12788
   D55       -0.00440   0.00025   0.00305   0.00000   0.00305  -0.00134
   D56       -2.97429   0.00023   0.01096   0.00000   0.01098  -2.96332
   D57        3.11810  -0.00005   0.00026   0.00000   0.00025   3.11836
   D58        0.14821  -0.00006   0.00816   0.00000   0.00817   0.15638
   D59       -0.00510  -0.00013  -0.00125   0.00000  -0.00125  -0.00635
   D60        3.10937  -0.00016  -0.00314   0.00000  -0.00314   3.10623
   D61       -3.13159   0.00007   0.00266   0.00000   0.00266  -3.12893
   D62       -0.01712   0.00003   0.00077   0.00000   0.00077  -0.01635
   D63        0.00577  -0.00007  -0.00107   0.00000  -0.00107   0.00470
   D64        2.97087  -0.00002  -0.00966   0.00000  -0.00965   2.96122
   D65       -3.10860  -0.00003   0.00082   0.00000   0.00081  -3.10779
   D66       -0.14350   0.00001  -0.00778   0.00000  -0.00777  -0.15127
   D67       -2.13208   0.00126   0.02812   0.00000   0.02813  -2.10394
   D68        0.92588   0.00336   0.03627   0.00000   0.03625   0.96213
   D69        2.62412   0.00123   0.02229   0.00000   0.02228   2.64640
   D70       -0.58880  -0.00648   0.02535   0.00000   0.02532  -0.56348
   D71        1.21612   0.00126   0.03795   0.00000   0.03797   1.25409
   D72       -2.00910   0.00336   0.04609   0.00000   0.04608  -1.96302
   D73       -0.31087   0.00123   0.03212   0.00000   0.03212  -0.27875
   D74        2.75940  -0.00648   0.03518   0.00000   0.03515   2.79455
   D75       -1.06271   0.00002   0.00022   0.00000   0.00021  -1.06250
   D76        3.09497   0.00013  -0.00026   0.00000  -0.00026   3.09471
   D77        1.07233  -0.00010  -0.00049   0.00000  -0.00050   1.07183
   D78        1.04562   0.00000   0.00017   0.00000   0.00016   1.04579
   D79       -1.07989   0.00011  -0.00031   0.00000  -0.00031  -1.08019
   D80       -3.10253  -0.00012  -0.00055   0.00000  -0.00055  -3.10308
   D81        3.13654   0.00000   0.00049   0.00000   0.00050   3.13703
   D82        1.01103   0.00011   0.00002   0.00000   0.00003   1.01106
   D83       -1.01161  -0.00012  -0.00022   0.00000  -0.00021  -1.01183
   D84        0.16658   0.00010   0.01664   0.00000   0.01665   0.18322
   D85       -2.97219   0.00031   0.01827   0.00000   0.01829  -2.95390
   D86        2.29002  -0.00019   0.01689   0.00000   0.01688   2.30691
   D87       -0.84874   0.00002   0.01852   0.00000   0.01853  -0.83021
   D88       -1.96213   0.00003   0.01727   0.00000   0.01727  -1.94486
   D89        1.18229   0.00024   0.01890   0.00000   0.01891   1.20120
   D90       -3.13734   0.00045   0.00148   0.00000   0.00150  -3.13585
   D91       -0.01836   0.00003   0.00415   0.00000   0.00414  -0.01422
   D92        0.00179   0.00027   0.00007   0.00000   0.00007   0.00187
   D93        3.12077  -0.00015   0.00274   0.00000   0.00272   3.12349
   D94        3.13502  -0.00037  -0.00110   0.00000  -0.00111   3.13391
   D95        0.01408  -0.00011  -0.00963   0.00000  -0.00963   0.00445
   D96       -0.00442  -0.00020   0.00016   0.00000   0.00015  -0.00427
   D97       -3.12536   0.00005  -0.00837   0.00000  -0.00837  -3.13373
   D98        0.00153  -0.00023  -0.00027   0.00000  -0.00028   0.00125
   D99        3.02845  -0.00062   0.00798   0.00000   0.00794   3.03639
   D100      -3.11946   0.00014  -0.00271   0.00000  -0.00270  -3.12215
   D101      -0.09253  -0.00024   0.00555   0.00000   0.00551  -0.08702
   D102       0.00563   0.00006  -0.00034   0.00000  -0.00034   0.00529
   D103      -3.10543   0.00035  -0.00107   0.00000  -0.00107  -3.10651
   D104       3.12647  -0.00019   0.00823   0.00000   0.00823   3.13470
   D105       0.01541   0.00010   0.00750   0.00000   0.00750   0.02291
   D106      -0.00437   0.00010   0.00037   0.00000   0.00038  -0.00399
   D107      -3.02161   0.00045  -0.01022   0.00000  -0.01024  -3.03184
   D108       3.10646  -0.00018   0.00121   0.00000   0.00122   3.10768
   D109       0.08922   0.00017  -0.00938   0.00000  -0.00939   0.07982
   D110       0.53746  -0.00005  -0.00872   0.00000  -0.00868   0.52877
   D111       2.06670  -0.00157  -0.00937   0.00000  -0.00938   2.05732
   D112      -2.77299  -0.00313  -0.01506   0.00000  -0.01504  -2.78803
   D113      -1.12818   0.00562   0.00374   0.00000   0.00375  -1.12443
   D114      -2.74648  -0.00045   0.00254   0.00000   0.00256  -2.74392
   D115      -1.21724  -0.00197   0.00188   0.00000   0.00187  -1.21537
   D116       0.22626  -0.00353  -0.00381   0.00000  -0.00380   0.22246
   D117       1.87107   0.00521   0.01500   0.00000   0.01499   1.88606
   D118       0.06591   0.00040  -0.02133   0.00000  -0.02128   0.04463
   D119      -2.22823  -0.00313  -0.04539   0.00000  -0.04532  -2.27355
   D120      -0.03153  -0.00064   0.00643   0.00000   0.00640  -0.02512
   D121      -1.57653   0.00132   0.00856   0.00000   0.00854  -1.56799
   D122      -2.99196   0.00263   0.01010   0.00000   0.01003  -2.98193
   D123       1.63619  -0.00425  -0.00518   0.00000  -0.00520   1.63098
   D124      -2.18140  -0.00127  -0.01833   0.00000  -0.01831  -2.19972
   D125       2.55678   0.00069  -0.01620   0.00000  -0.01618   2.54061
   D126       1.14135   0.00200  -0.01466   0.00000  -0.01469   1.12666
   D127      -0.51369  -0.00488  -0.02994   0.00000  -0.02992  -0.54361
   D128       0.81177   0.00177  -0.01446   0.00000  -0.01440   0.79737
   D129      -2.35273   0.00164  -0.01465   0.00000  -0.01461  -2.36733
   D130       0.09531   0.00088   0.00057   0.00000   0.00058   0.09589
   D131      -3.10847   0.00044   0.00296   0.00000   0.00296  -3.10552
   D132      -3.02424   0.00100   0.00076   0.00000   0.00078  -3.02346
   D133       0.05516   0.00056   0.00315   0.00000   0.00316   0.05832
   D134      -1.16938   0.00006   0.00446   0.00000   0.00447  -1.16491
   D135       0.87587   0.00007   0.00423   0.00000   0.00424   0.88010
   D136       3.00464   0.00007   0.00447   0.00000   0.00448   3.00912
   D137       1.95023  -0.00004   0.00439   0.00000   0.00438   1.95462
   D138      -2.28770  -0.00003   0.00415   0.00000   0.00415  -2.28355
   D139      -0.15893  -0.00003   0.00440   0.00000   0.00439  -0.15454
   D140      -3.11914   0.00065  -0.00306   0.00000  -0.00300  -3.12214
   D141       1.42070  -0.00056  -0.00336   0.00000  -0.00332   1.41738
   D142      -1.48204  -0.00190   0.00157   0.00000   0.00161  -1.48043
   D143      -0.10725  -0.00325   0.01522   0.00000   0.01527  -0.09198
   D144      -0.44158   0.00667   0.12763   0.00000   0.12756  -0.31402
   D145      -1.45193  -0.00065   0.02046   0.00000   0.02046  -1.43147
   D146       0.58251   0.00001   0.01521   0.00000   0.01520   0.59771
   D147       2.65533  -0.00016   0.01682   0.00000   0.01681   2.67214
   D148       1.75169  -0.00021   0.01811   0.00000   0.01812   1.76981
   D149      -2.49706   0.00045   0.01286   0.00000   0.01286  -2.48420
   D150      -0.42424   0.00028   0.01447   0.00000   0.01447  -0.40977
   D151       0.74139   0.00037  -0.01070   0.00000  -0.01073   0.73066
   D152      -2.45863   0.00282  -0.01456   0.00000  -0.01458  -2.47321
   D153      -1.34315  -0.00080  -0.00678   0.00000  -0.00679  -1.34994
   D154       1.74001   0.00165  -0.01064   0.00000  -0.01064   1.72937
   D155       2.89232  -0.00065  -0.00873   0.00000  -0.00875   2.88357
   D156      -0.30770   0.00181  -0.01260   0.00000  -0.01260  -0.32031
   D157       0.92870  -0.00285   0.01692   0.00000   0.01689   0.94559
   D158      -2.14892  -0.00476   0.02060   0.00000   0.02058  -2.12834
   D159      -0.02892  -0.00141   0.01207   0.00000   0.01207  -0.01685
   D160      -2.96547  -0.00284   0.01965   0.00000   0.01965  -2.94582
   D161       3.05186   0.00057   0.00811   0.00000   0.00812   3.05998
   D162       0.11531  -0.00086   0.01569   0.00000   0.01569   0.13100
   D163      -2.72511   0.00296  -0.02674   0.00000  -0.02670  -2.75181
   D164       0.54091   0.00139  -0.03285   0.00000  -0.03280   0.50811
   D165      -1.18579   0.00303  -0.01795   0.00000  -0.01793  -1.20372
   D166       2.03498   0.01019  -0.02328   0.00000  -0.02335   2.01163
   D167      -2.72718   0.00007   0.06388   0.00000   0.06388  -2.66330
   D168      -0.66028  -0.00110   0.07069   0.00000   0.07069  -0.58959
   D169       1.43126   0.00253   0.06630   0.00000   0.06630   1.49755
   D170       0.61753  -0.00131   0.07103   0.00000   0.07103   0.68856
   D171       2.68443  -0.00249   0.07784   0.00000   0.07784   2.76227
   D172      -1.50722   0.00115   0.07345   0.00000   0.07345  -1.43377
   D173       2.65165   0.00502   0.12920   0.00000   0.12924   2.78089
   D174      -1.89320   0.00564   0.12999   0.00000   0.13002  -1.76318
   D175       1.01655   0.00618   0.12319   0.00000   0.12316   1.13971
   D176      -0.37301   0.00739   0.11118   0.00000   0.11120  -0.26180
   D177       0.92736   0.00088   0.07380   0.00000   0.07377   1.00112
   D178       3.00903  -0.00009   0.05748   0.00000   0.05749   3.06652
   D179      -1.14712  -0.00021   0.06404   0.00000   0.06406  -1.08306
   D180      -1.07605   0.00082   0.07887   0.00000   0.07884  -0.99721
   D181       1.00563  -0.00015   0.06254   0.00000   0.06256   1.06819
   D182       3.13265  -0.00027   0.06911   0.00000   0.06913  -3.08140
   D183       3.09350   0.00121   0.08322   0.00000   0.08318  -3.10651
   D184      -1.10801   0.00024   0.06689   0.00000   0.06690  -1.04111
   D185       1.01902   0.00013   0.07345   0.00000   0.07347   1.09249
   D186      -3.13038  -0.00025   0.02861   0.00000   0.02861  -3.10177
   D187      -1.04209  -0.00029   0.02659   0.00000   0.02659  -1.01550
   D188       1.03414   0.00069   0.03717   0.00000   0.03717   1.07131
   D189      -1.11220  -0.00039   0.02255   0.00000   0.02255  -1.08964
   D190       0.97609  -0.00044   0.02053   0.00000   0.02054   0.99663
   D191       3.05232   0.00055   0.03112   0.00000   0.03112   3.08344
   D192       0.97600   0.00004   0.02225   0.00000   0.02225   0.99825
   D193       3.06429  -0.00001   0.02023   0.00000   0.02024   3.08453
   D194      -1.14266   0.00098   0.03082   0.00000   0.03081  -1.11185
   D195      -2.38115   0.00188  -0.15495   0.00000  -0.15493  -2.53608
   D196       0.79727  -0.00126  -0.15954   0.00000  -0.15952   0.63774
   D197       1.79858   0.00043  -0.17788   0.00000  -0.17792   1.62066
   D198      -1.30619  -0.00271  -0.18247   0.00000  -0.18251  -1.48870
   D199      -0.22861   0.00196  -0.14638   0.00000  -0.14635  -0.37496
   D200       2.94981  -0.00119  -0.15097   0.00000  -0.15095   2.79886
   D201      -2.73035   0.00966   0.22761   0.00000   0.22761  -2.50275
   D202       0.37343   0.01294   0.23244   0.00000   0.23245   0.60587
   D203       0.01743   0.00311  -0.01466   0.00000  -0.01465   0.00278
   D204       2.94078   0.00450   0.05584   0.00000   0.05581   2.99658
   D205      -3.08807   0.00013  -0.01893   0.00000  -0.01890  -3.10697
   D206      -0.16472   0.00152   0.05157   0.00000   0.05156  -0.11317
         Item               Value     Threshold  Converged?
 Maximum Force            0.016574     0.000450     NO 
 RMS     Force            0.002380     0.000300     NO 
 Maximum Displacement     1.889878     0.001800     NO 
 RMS     Displacement     0.290255     0.001200     NO 
 Predicted change in Energy=-2.895558D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.862102   -1.123491    0.123942
      2          6           0        6.162073    0.282404   -0.436868
      3          6           0        5.208809    1.369673    0.101795
      4          6           0        3.770191    1.238218   -0.402977
      5          8           0        3.513337    0.740126   -1.550505
      6          8           0        2.815588    1.693181    0.410488
      7          6           0        2.530050   -3.888719   -3.188768
      8          6           0        1.154997   -3.733944   -3.871576
      9          6           0        0.273106   -2.726704   -3.183250
     10          6           0        0.424719   -1.988963   -2.020110
     11          7           0       -0.972710   -2.328180   -3.699921
     12          6           0       -1.519151   -1.385058   -2.864424
     13          7           0       -0.693960   -1.162000   -1.833660
     14          6           0       -3.952947   -4.313911    1.928443
     15          6           0       -4.645623   -2.979109    2.277257
     16          6           0       -3.901117   -1.780624    1.750735
     17          6           0       -2.837166   -1.654136    0.870230
     18          7           0       -4.212371   -0.462521    2.124621
     19          6           0       -3.350018    0.395641    1.483067
     20          7           0       -2.507658   -0.301010    0.713519
     21          1           0        4.856549   -1.452532   -0.170623
     22          1           0        5.928461   -1.135698    1.222345
     23          1           0        6.579740   -1.860103   -0.260071
     24          1           0        7.195716    0.562051   -0.186500
     25          1           0        6.082515    0.260977   -1.530517
     26          1           0        5.194417    1.382567    1.199280
     27          1           0        5.566901    2.360684   -0.218904
     28          1           0        3.072223   -2.936057   -3.170424
     29          1           0        3.141412   -4.618301   -3.731340
     30          1           0        2.422564   -4.243481   -2.156142
     31          1           0        1.305612   -3.429487   -4.918413
     32          1           0        0.650348   -4.711772   -3.900129
     33          1           0        1.247378   -1.974747   -1.325787
     34          1           0       -1.388057   -2.669437   -4.557426
     35          1           0       -2.456586   -0.881119   -3.030677
     36          1           0       -3.881061   -4.452533    0.842601
     37          1           0       -2.941330   -4.355433    2.349441
     38          1           0       -4.525618   -5.155075    2.334302
     39          1           0       -4.742766   -2.897571    3.370213
     40          1           0       -5.669567   -2.987883    1.874195
     41          1           0       -2.285471   -2.426351    0.361590
     42          1           0       -4.944283   -0.192705    2.769437
     43          1           0       -3.338589    1.465909    1.607531
     44          8           0        0.846325    1.335480   -1.018259
     45          1           0        1.383873    0.971378   -1.759730
     46          1           0        1.637722    1.553083   -0.287372
     47          6           0       -2.919469    2.530962   -1.773343
     48          8           0       -2.270208    1.441523   -1.776349
     49          7           0       -2.339289    3.713474   -1.415285
     50          6           0       -0.908082    3.839937   -1.122908
     51          6           0       -0.525057    3.419934    0.304092
     52          8           0       -1.042013    2.375977    0.830933
     53          7           0        0.424080    4.173328    0.900059
     54          1           0       -0.341868    3.155283   -1.768319
     55          1           0       -0.597166    4.868122   -1.335123
     56          1           0       -2.910589    4.549762   -1.399421
     57          1           0        0.823535    4.941428    0.370671
     58          6           0        1.103274    3.810547    2.158849
     59          1           0        1.424888    4.723424    2.669366
     60          1           0        0.394703    3.276571    2.794733
     61          1           0        1.961604    3.161629    1.942487
     62          6           0       -4.374847    2.575919   -2.199249
     63          1           0       -4.441260    2.345689   -3.269269
     64          1           0       -4.932282    1.802474   -1.661566
     65          1           0       -4.846195    3.548258   -2.023591
     66         30           0       -0.834318    0.384474   -0.386873
     67          6           0        2.723482   -1.802964    3.703194
     68          1           0        2.924410   -0.929735    4.343205
     69          1           0        3.672498   -2.353719    3.650235
     70          6           0        2.379987   -1.357740    2.263399
     71          1           0        3.203112   -0.755519    1.855681
     72          1           0        2.257261   -2.233485    1.618318
     73          8           0        0.400538   -0.599237    1.063339
     74          6           0        1.137523   -0.500142    2.090754
     75          7           0        0.851289    0.414462    3.058019
     76          1           0        1.445509    0.525950    3.868282
     77          1           0        0.101937    1.077225    2.894990
     78          6           0        1.652537   -2.701246    4.361096
     79          1           0        1.470569   -3.597652    3.753758
     80          1           0        1.978513   -3.030461    5.355218
     81          1           0        0.697815   -2.173996    4.490744
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0955932      0.0746031      0.0690374
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4788.4928778976 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32967 LenP2D=  118503.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Lowest energy guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999870    0.013807    0.003609    0.007550 Ang=   1.85 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998180   -0.057269   -0.009187   -0.016489 Ang=  -6.91 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98031798     A.U. after   11 cycles
            NFock= 11  Conv=0.55D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32967 LenP2D=  118503.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000025636    0.000183962    0.000063592
      3        6          -0.000161085    0.000235107    0.000144489
      4        6          -0.000213255   -0.000755975    0.000351691
      5        8          -0.000280930    0.000034215   -0.000661791
      6        8           0.000440069    0.000529422    0.000250175
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000093045    0.000032400   -0.000037602
      9        6           0.000077805   -0.000020749    0.000234125
     10        6          -0.000231483    0.000054678   -0.000667615
     11        7           0.000139066   -0.000054738   -0.000020895
     12        6          -0.000147826   -0.000413931   -0.000093446
     13        7           0.000440337    0.000577177    0.000517217
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000032442   -0.000002284   -0.000024213
     16        6          -0.000246843   -0.000523542    0.000222383
     17        6           0.000566725   -0.000111338   -0.000219843
     18        7           0.000198363   -0.000001906   -0.000134469
     19        6          -0.000192938    0.000434971    0.000040953
     20        7          -0.000070596   -0.000104224   -0.000058718
     21        1          -0.000037499    0.000212169   -0.000007176
     22        1           0.000075377    0.000011470    0.000120661
     23        1           0.000033272   -0.000067355   -0.000028819
     24        1          -0.000001920   -0.000029275    0.000051555
     25        1          -0.000068921    0.000021020   -0.000013096
     26        1           0.000027226   -0.000029500    0.000008825
     27        1           0.000097928    0.000032262   -0.000089945
     28        1          -0.000003674   -0.000015856   -0.000006431
     29        1          -0.000006984    0.000002906    0.000010252
     30        1           0.000014012    0.000014098   -0.000002280
     31        1          -0.000010043   -0.000037979   -0.000028744
     32        1           0.000020526   -0.000000479    0.000037206
     33        1          -0.000071805    0.000070288    0.000042668
     34        1          -0.000010709    0.000002065    0.000026282
     35        1          -0.000017519    0.000043183    0.000050566
     36        1          -0.000045505    0.000005697   -0.000034499
     37        1          -0.000004404   -0.000120109    0.000051299
     38        1           0.000002732    0.000011837   -0.000051160
     39        1           0.000013235   -0.000032426   -0.000067440
     40        1           0.000047994    0.000133123    0.000026274
     41        1          -0.000037283    0.000017951   -0.000023794
     42        1          -0.000014355    0.000050652   -0.000104071
     43        1          -0.000028861   -0.000056456    0.000038399
     44        8          -0.000762335    0.000434318    0.001329700
     45        1           0.000606408   -0.000072948    0.000273176
     46        1          -0.000051297   -0.000017652   -0.001071084
     47        6           0.000006788    0.000424002    0.000329245
     48        8          -0.000160319   -0.001138078   -0.000396672
     49        7           0.000023187    0.000082550   -0.000069299
     50        6          -0.000134860    0.000057118    0.000438574
     51        6           0.000120501    0.000324038    0.001491475
     52        8          -0.001552572    0.001702069   -0.002679877
     53        7           0.000045274   -0.000173427   -0.000518670
     54        1           0.000133892    0.000170285   -0.000213276
     55        1          -0.000012839    0.000038409    0.000000294
     56        1           0.000117631    0.000074081   -0.000199810
     57        1           0.000316689    0.000170797   -0.000133443
     58        6           0.000038963   -0.000598716    0.000811881
     59        1          -0.000180638   -0.000242878    0.000003052
     60        1           0.000680292    0.001338141   -0.000834352
     61        1          -0.000123839    0.000231195    0.000427604
     62        6          -0.000152596    0.000036525   -0.000100776
     63        1           0.000020413   -0.000002166   -0.000014164
     64        1           0.000005654    0.000008057    0.000016013
     65        1          -0.000063951   -0.000012858   -0.000034948
     66       30           0.000589582   -0.000999699   -0.000086445
     67        6           0.000110610   -0.001025362   -0.000899941
     68        1          -0.000384242    0.000177682   -0.000207105
     69        1           0.000167439    0.000469497   -0.000669271
     70        6           0.001304516    0.000642345   -0.000402593
     71        1          -0.000786196   -0.001180752    0.001192058
     72        1          -0.000307039    0.000101174    0.000602777
     73        8          -0.001547213   -0.003327795    0.002489327
     74        6           0.001419001    0.002952928   -0.002517833
     75        7          -0.000072974   -0.000765708   -0.000442465
     76        1           0.000160889    0.000127324    0.000661440
     77        1           0.000676055   -0.000272178    0.000762705
     78        6          -0.000207591    0.000520468   -0.000419781
     79        1           0.000395308    0.000157813   -0.000056993
     80        1          -0.000630498   -0.000415580   -0.000030338
     81        1          -0.000062641   -0.000332358    0.001302701
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003327795 RMS     0.000585187

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003978027 RMS     0.000445335
 Search for a local minimum.
 Step number  21 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   19   21
 ITU=  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00113   0.00156   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00260   0.00283   0.00371   0.00400   0.00478
     Eigenvalues ---    0.00515   0.00547   0.00564   0.00704   0.00769
     Eigenvalues ---    0.00790   0.00861   0.00907   0.00960   0.01025
     Eigenvalues ---    0.01215   0.01305   0.01336   0.01367   0.01380
     Eigenvalues ---    0.01432   0.01524   0.01595   0.01641   0.01810
     Eigenvalues ---    0.01827   0.01873   0.01917   0.01965   0.01989
     Eigenvalues ---    0.02108   0.02134   0.02243   0.02256   0.02271
     Eigenvalues ---    0.02298   0.02686   0.02781   0.02940   0.02960
     Eigenvalues ---    0.03450   0.03460   0.03514   0.03660   0.03803
     Eigenvalues ---    0.04021   0.04065   0.04166   0.04650   0.04681
     Eigenvalues ---    0.04855   0.05172   0.05241   0.05360   0.05392
     Eigenvalues ---    0.05394   0.05411   0.05415   0.05458   0.05478
     Eigenvalues ---    0.05518   0.05524   0.05529   0.05548   0.05899
     Eigenvalues ---    0.06676   0.06910   0.06956   0.07182   0.07449
     Eigenvalues ---    0.07484   0.07539   0.07703   0.08047   0.08341
     Eigenvalues ---    0.08373   0.08607   0.08879   0.09201   0.09392
     Eigenvalues ---    0.09400   0.09578   0.09642   0.09772   0.09949
     Eigenvalues ---    0.10103   0.10778   0.11161   0.12128   0.12540
     Eigenvalues ---    0.12731   0.12793   0.12866   0.12998   0.13163
     Eigenvalues ---    0.13290   0.13997   0.14451   0.14610   0.14824
     Eigenvalues ---    0.15431   0.15770   0.15800   0.15877   0.15962
     Eigenvalues ---    0.15979   0.15985   0.15990   0.15994   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16010   0.16018   0.16047   0.16081
     Eigenvalues ---    0.16092   0.16227   0.16728   0.16938   0.18531
     Eigenvalues ---    0.19704   0.20442   0.21278   0.21735   0.21778
     Eigenvalues ---    0.21981   0.22224   0.22388   0.22502   0.22788
     Eigenvalues ---    0.22857   0.23501   0.23596   0.23695   0.24421
     Eigenvalues ---    0.24577   0.24810   0.24970   0.25713   0.26382
     Eigenvalues ---    0.27188   0.27733   0.28004   0.28090   0.28197
     Eigenvalues ---    0.28297   0.28338   0.29397   0.29721   0.29890
     Eigenvalues ---    0.30725   0.31045   0.31610   0.32683   0.33244
     Eigenvalues ---    0.33582   0.33631   0.33666   0.33677   0.33752
     Eigenvalues ---    0.33758   0.33768   0.33860   0.33973   0.33993
     Eigenvalues ---    0.34017   0.34031   0.34044   0.34058   0.34070
     Eigenvalues ---    0.34094   0.34125   0.34148   0.34167   0.34169
     Eigenvalues ---    0.34264   0.34287   0.34290   0.34301   0.34342
     Eigenvalues ---    0.34685   0.34835   0.35727   0.36274   0.36304
     Eigenvalues ---    0.36318   0.36351   0.36908   0.37122   0.37173
     Eigenvalues ---    0.37239   0.37259   0.37689   0.38118   0.39207
     Eigenvalues ---    0.39761   0.40809   0.42385   0.42652   0.45166
     Eigenvalues ---    0.45227   0.45474   0.45603   0.45622   0.45698
     Eigenvalues ---    0.48030   0.48682   0.48754   0.48979   0.49185
     Eigenvalues ---    0.49556   0.54885   0.55365   0.55966   0.56688
     Eigenvalues ---    0.71464   0.71966   0.74244   0.760701000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.09173186D-03 EMin= 1.12701996D-03
 Quartic linear search produced a step of  0.06291.
 Iteration  1 RMS(Cart)=  0.15515139 RMS(Int)=  0.00444011
 Iteration  2 RMS(Cart)=  0.01368269 RMS(Int)=  0.00006996
 Iteration  3 RMS(Cart)=  0.00010578 RMS(Int)=  0.00006065
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00006065
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00009   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00015   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00017   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00012   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00005   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00006   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00027   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00017   0.00000   0.00000   0.00000  -2.60749
    R1        2.91596   0.00008  -0.00004  -0.00141  -0.00142   2.91453
    R2        2.07541  -0.00010   0.00004   0.00110   0.00112   2.07653
    R3        2.07959  -0.00011   0.00001  -0.00004  -0.00005   2.07954
    R4        2.07446   0.00002   0.00000   0.00017   0.00019   2.07465
    R5        2.91595  -0.00021  -0.00006  -0.00245  -0.00253   2.91342
    R6        2.07810  -0.00002   0.00000   0.00001   0.00001   2.07812
    R7        2.07255  -0.00001   0.00000   0.00007   0.00008   2.07263
    R8        2.89177  -0.00006   0.00000  -0.00051  -0.00053   2.89124
    R9        2.07427  -0.00001   0.00002   0.00067   0.00069   2.07496
   R10        2.08143  -0.00005   0.00002   0.00035   0.00037   2.08180
   R11        2.41330  -0.00028  -0.00001  -0.00086  -0.00091   2.41239
   R12        2.52120   0.00015   0.00002   0.00113   0.00117   2.52237
   R13        4.06703   0.00052   0.00054   0.01767   0.01812   4.08515
   R14        2.60070  -0.00056  -0.00038  -0.00953  -0.00983   2.59086
   R15        2.91591   0.00000   0.00001   0.00057   0.00052   2.91643
   R16        2.07169  -0.00001   0.00000  -0.00017  -0.00014   2.07155
   R17        2.07047   0.00001   0.00000   0.00000   0.00003   2.07050
   R18        2.07330   0.00000   0.00000  -0.00020  -0.00023   2.07308
   R19        2.84469   0.00010  -0.00002   0.00001  -0.00004   2.84464
   R20        2.07977  -0.00003   0.00000  -0.00008  -0.00008   2.07969
   R21        2.08010   0.00001   0.00000  -0.00007  -0.00007   2.08003
   R22        2.61858   0.00023  -0.00002  -0.00064  -0.00066   2.61792
   R23        2.65762   0.00006   0.00000   0.00021   0.00019   2.65782
   R24        2.65241   0.00019  -0.00004  -0.00075  -0.00081   2.65160
   R25        2.03447   0.00003   0.00001   0.00037   0.00038   2.03485
   R26        2.59528   0.00001   0.00002   0.00075   0.00075   2.59604
   R27        1.91253   0.00002   0.00000  -0.00010  -0.00010   1.91243
   R28        2.53052   0.00002   0.00001  -0.00002  -0.00001   2.53051
   R29        2.03563   0.00002   0.00000  -0.00021  -0.00021   2.03542
   R30        4.01071  -0.00012  -0.00009  -0.00367  -0.00377   4.00694
   R31        2.91727  -0.00010   0.00000  -0.00073  -0.00067   2.91660
   R32        2.07305  -0.00003   0.00000   0.00001  -0.00002   2.07303
   R33        2.07210  -0.00002   0.00000  -0.00009  -0.00014   2.07196
   R34        2.07029   0.00002   0.00000  -0.00020  -0.00015   2.07014
   R35        2.84583  -0.00027   0.00002   0.00028   0.00024   2.84607
   R36        2.07925   0.00006   0.00000   0.00009   0.00009   2.07933
   R37        2.07956   0.00005   0.00000  -0.00014  -0.00014   2.07942
   R38        2.62072  -0.00034   0.00002   0.00131   0.00121   2.62193
   R39        2.65509   0.00025  -0.00003  -0.00047  -0.00046   2.65463
   R40        2.64837   0.00018   0.00001   0.00056   0.00048   2.64885
   R41        2.03477   0.00000  -0.00001  -0.00025  -0.00025   2.03451
   R42        2.59910   0.00026  -0.00006  -0.00159  -0.00159   2.59751
   R43        1.91253   0.00006  -0.00001  -0.00004  -0.00005   1.91248
   R44        2.52623   0.00008  -0.00003  -0.00044  -0.00046   2.52577
   R45        2.03626  -0.00005   0.00001   0.00046   0.00047   2.03672
   R46        4.00016   0.00017  -0.00050  -0.00973  -0.01031   3.98985
   R47        1.86242  -0.00009   0.00000  -0.00034  -0.00036   1.86206
   R48        2.07686   0.00028   0.00015   0.00345   0.00368   2.08054
   R49        3.83927   0.00054   0.00020   0.00888   0.00905   3.84833
   R50        2.39662   0.00052  -0.00002  -0.00028  -0.00037   2.39625
   R51        2.57942   0.00009  -0.00001  -0.00013  -0.00020   2.57922
   R52        2.86687  -0.00023  -0.00004  -0.00145  -0.00149   2.86538
   R53        4.27169  -0.00056  -0.00011  -0.00856  -0.00873   4.26296
   R54        2.77077  -0.00005  -0.00004  -0.00072  -0.00076   2.77001
   R55        1.91415   0.00009   0.00000  -0.00008  -0.00008   1.91407
   R56        2.90271   0.00012   0.00005   0.00200   0.00210   2.90481
   R57        2.07518  -0.00029  -0.00001  -0.00026  -0.00027   2.07491
   R58        2.06911   0.00004   0.00000  -0.00005  -0.00005   2.06907
   R59        2.41608   0.00119   0.00004   0.00087   0.00099   2.41707
   R60        2.55193   0.00001   0.00003   0.00069   0.00072   2.55265
   R61        4.42869   0.00322   0.00156   0.05242   0.05403   4.48272
   R62        1.91767  -0.00012   0.00000  -0.00018  -0.00018   1.91749
   R63        2.78853  -0.00062  -0.00005  -0.00107  -0.00112   2.78741
   R64        2.06785  -0.00017  -0.00002  -0.00084  -0.00086   2.06700
   R65        2.06279   0.00047   0.00001   0.00165   0.00166   2.06445
   R66        2.07409  -0.00004   0.00001   0.00034   0.00036   2.07444
   R67        2.07213  -0.00001   0.00000  -0.00002  -0.00002   2.07211
   R68        2.06841  -0.00001   0.00000  -0.00009  -0.00009   2.06832
   R69        2.06877  -0.00004   0.00000  -0.00013  -0.00013   2.06864
   R70        4.05110  -0.00040  -0.00055  -0.01101  -0.01157   4.03954
   R71        2.08086   0.00031  -0.00007  -0.00412  -0.00419   2.07667
   R72        2.07592  -0.00031   0.00003   0.00027   0.00030   2.07622
   R73        2.92097   0.00110   0.00018   0.00732   0.00750   2.92847
   R74        2.91941  -0.00069  -0.00007  -0.00361  -0.00368   2.91573
   R75        2.07564   0.00052  -0.00007  -0.00116  -0.00122   2.07441
   R76        2.06847   0.00017  -0.00011  -0.00395  -0.00406   2.06441
   R77        2.87151   0.00069  -0.00003  -0.00416  -0.00419   2.86732
   R78        2.39671   0.00028  -0.00004  -0.00039  -0.00042   2.39629
   R79        2.57310  -0.00108  -0.00004  -0.00409  -0.00413   2.56897
   R80        1.91045  -0.00061   0.00002  -0.00023  -0.00021   1.91024
   R81        1.91540   0.00055   0.00003   0.00006   0.00009   1.91550
   R82        2.07484  -0.00011  -0.00002  -0.00252  -0.00254   2.07230
   R83        2.07261   0.00022   0.00002  -0.00002   0.00000   2.07261
   R84        2.07551  -0.00016  -0.00001  -0.00092  -0.00093   2.07458
    A1        1.93209  -0.00027   0.00010   0.00094   0.00104   1.93312
    A2        1.94029   0.00000   0.00002   0.00043   0.00045   1.94074
    A3        1.93601   0.00018   0.00000   0.00123   0.00121   1.93722
    A4        1.89610   0.00004  -0.00003  -0.00187  -0.00188   1.89421
    A5        1.87936   0.00007  -0.00007  -0.00064  -0.00070   1.87865
    A6        1.87790  -0.00002  -0.00003  -0.00021  -0.00025   1.87765
    A7        1.97688  -0.00066  -0.00001  -0.00394  -0.00400   1.97289
    A8        1.90887   0.00023  -0.00003   0.00077   0.00076   1.90964
    A9        1.90764   0.00016   0.00002   0.00041   0.00044   1.90808
   A10        1.89865   0.00022   0.00003   0.00263   0.00267   1.90132
   A11        1.89342   0.00020  -0.00002  -0.00044  -0.00044   1.89298
   A12        1.87568  -0.00013   0.00001   0.00079   0.00079   1.87646
   A13        1.98788  -0.00035   0.00018   0.00139   0.00153   1.98941
   A14        1.94487   0.00004  -0.00001  -0.00189  -0.00190   1.94297
   A15        1.90867   0.00023   0.00010   0.00648   0.00660   1.91527
   A16        1.89493   0.00005  -0.00006  -0.00292  -0.00297   1.89196
   A17        1.86177   0.00012  -0.00011  -0.00016  -0.00028   1.86150
   A18        1.85961  -0.00007  -0.00013  -0.00313  -0.00326   1.85634
   A19        2.11647   0.00024   0.00015   0.00476   0.00502   2.12149
   A20        2.02889  -0.00026  -0.00012  -0.00435  -0.00439   2.02450
   A21        2.13764   0.00002  -0.00003  -0.00030  -0.00054   2.13710
   A22        1.81775   0.00019  -0.00009  -0.00352  -0.00411   1.81364
   A23        1.84262  -0.00020   0.00000   0.00125   0.00117   1.84378
   A24        1.94009   0.00002   0.00001   0.00052   0.00054   1.94063
   A25        1.92294   0.00000   0.00001   0.00023   0.00024   1.92318
   A26        1.94080  -0.00002   0.00000  -0.00006  -0.00003   1.94077
   A27        1.88702  -0.00001   0.00002   0.00049   0.00047   1.88749
   A28        1.88987   0.00000  -0.00003  -0.00118  -0.00122   1.88866
   A29        1.88119   0.00002  -0.00001  -0.00002  -0.00003   1.88116
   A30        1.96800   0.00010  -0.00010  -0.00163  -0.00177   1.96623
   A31        1.90361   0.00001   0.00004   0.00078   0.00086   1.90447
   A32        1.90808  -0.00006   0.00000  -0.00018  -0.00020   1.90788
   A33        1.90711   0.00000   0.00003   0.00073   0.00077   1.90788
   A34        1.91524  -0.00005   0.00003   0.00048   0.00052   1.91576
   A35        1.85857   0.00000   0.00001  -0.00009  -0.00009   1.85848
   A36        2.31305  -0.00004  -0.00011  -0.00294  -0.00306   2.30999
   A37        2.14193   0.00002   0.00010   0.00280   0.00290   2.14483
   A38        1.82806   0.00002   0.00001   0.00010   0.00012   1.82818
   A39        1.91556  -0.00009   0.00000   0.00007   0.00005   1.91561
   A40        2.25491   0.00005  -0.00002  -0.00051  -0.00052   2.25438
   A41        2.11247   0.00004   0.00003   0.00050   0.00053   2.11300
   A42        1.90029   0.00000  -0.00001  -0.00007  -0.00010   1.90019
   A43        2.18863  -0.00001   0.00001   0.00009   0.00010   2.18873
   A44        2.19409   0.00001   0.00001   0.00006   0.00007   2.19417
   A45        1.91504   0.00007  -0.00002  -0.00068  -0.00070   1.91434
   A46        2.18172  -0.00004   0.00000   0.00025   0.00024   2.18197
   A47        2.18603  -0.00003   0.00002   0.00045   0.00047   2.18649
   A48        1.86581   0.00000   0.00002   0.00060   0.00062   1.86643
   A49        2.18043  -0.00083   0.00007  -0.00294  -0.00280   2.17763
   A50        2.22100   0.00086  -0.00004   0.00321   0.00310   2.22409
   A51        1.94155   0.00001   0.00000   0.00006   0.00006   1.94161
   A52        1.93901   0.00018  -0.00003  -0.00013  -0.00015   1.93885
   A53        1.92370  -0.00006  -0.00001  -0.00063  -0.00069   1.92302
   A54        1.89104  -0.00010   0.00002   0.00033   0.00040   1.89144
   A55        1.87960   0.00003   0.00001   0.00033   0.00032   1.87992
   A56        1.88698  -0.00006   0.00001   0.00008   0.00008   1.88707
   A57        1.96849  -0.00029   0.00009   0.00285   0.00276   1.97125
   A58        1.90513   0.00010  -0.00003  -0.00027  -0.00025   1.90488
   A59        1.90482   0.00013  -0.00002  -0.00097  -0.00093   1.90389
   A60        1.90919   0.00013  -0.00004  -0.00044  -0.00043   1.90875
   A61        1.91590   0.00000  -0.00002  -0.00164  -0.00161   1.91429
   A62        1.85695  -0.00005   0.00002   0.00033   0.00032   1.85728
   A63        2.31020  -0.00007   0.00007   0.00276   0.00265   2.31285
   A64        2.14605   0.00003  -0.00007  -0.00324  -0.00314   2.14291
   A65        1.82693   0.00004   0.00000   0.00050   0.00050   1.82743
   A66        1.91711   0.00010  -0.00002  -0.00133  -0.00132   1.91580
   A67        2.24925  -0.00003   0.00000   0.00063   0.00061   2.24986
   A68        2.11665  -0.00007   0.00002   0.00078   0.00078   2.11743
   A69        1.89898  -0.00004   0.00001  -0.00005  -0.00006   1.89892
   A70        2.18935   0.00005  -0.00002  -0.00024  -0.00025   2.18910
   A71        2.19478   0.00000   0.00001   0.00024   0.00026   2.19505
   A72        1.91606  -0.00010   0.00001   0.00064   0.00061   1.91666
   A73        2.18035   0.00010  -0.00009  -0.00228  -0.00234   2.17801
   A74        2.18636   0.00000   0.00007   0.00158   0.00168   2.18803
   A75        1.86568   0.00001   0.00000   0.00026   0.00029   1.86597
   A76        2.16115   0.00037  -0.00033  -0.00411  -0.00471   2.15644
   A77        2.25056  -0.00039   0.00030   0.00363   0.00416   2.25472
   A78        1.75252   0.00045  -0.00007   0.00012  -0.00013   1.75238
   A79        2.10839  -0.00013  -0.00028  -0.00704  -0.00722   2.10117
   A80        2.07337  -0.00048  -0.00032  -0.00952  -0.01002   2.06336
   A81        2.10160  -0.00068  -0.00016  -0.00564  -0.00616   2.09544
   A82        2.12611   0.00042  -0.00018  -0.00581  -0.00597   2.12014
   A83        2.11286  -0.00008   0.00009   0.00293   0.00301   2.11587
   A84        2.04399  -0.00034   0.00009   0.00288   0.00297   2.04696
   A85        2.38245  -0.00008   0.00006  -0.00016  -0.00029   2.38217
   A86        2.14352   0.00019  -0.00022  -0.00524  -0.00534   2.13818
   A87        2.07103  -0.00010   0.00012   0.00328   0.00335   2.07438
   A88        2.06713  -0.00009   0.00009   0.00209   0.00212   2.06926
   A89        1.98785   0.00003   0.00009   0.00158   0.00165   1.98950
   A90        1.90956   0.00005   0.00002   0.00169   0.00178   1.91134
   A91        1.89602   0.00000  -0.00002  -0.00170  -0.00180   1.89422
   A92        1.82034   0.00006   0.00008   0.00455   0.00458   1.82492
   A93        1.94552  -0.00014  -0.00012  -0.00479  -0.00487   1.94065
   A94        1.90195   0.00002  -0.00004  -0.00109  -0.00113   1.90083
   A95        2.10047  -0.00001   0.00013   0.00437   0.00459   2.10506
   A96        2.01829  -0.00115  -0.00029  -0.00748  -0.00780   2.01048
   A97        2.16261   0.00117   0.00016   0.00323   0.00334   2.16595
   A98        2.03075  -0.00002  -0.00049  -0.01349  -0.01414   2.01661
   A99        2.05863  -0.00084  -0.00014  -0.00494  -0.00511   2.05352
   A100       2.16858   0.00137   0.00023   0.00779   0.00799   2.17658
   A101       2.03747  -0.00049  -0.00005  -0.00065  -0.00072   2.03675
   A102       1.90516  -0.00004  -0.00009  -0.00467  -0.00476   1.90040
   A103       1.89486   0.00051   0.00003   0.00401   0.00402   1.89888
   A104       1.91468  -0.00047   0.00017   0.00508   0.00523   1.91991
   A105       1.90403  -0.00068  -0.00015  -0.00728  -0.00743   1.89660
   A106       1.93409  -0.00007   0.00002  -0.00175  -0.00172   1.93237
   A107       1.91055   0.00077   0.00002   0.00464   0.00461   1.91516
   A108       1.90269   0.00004   0.00001   0.00016   0.00017   1.90286
   A109       1.90680   0.00003   0.00000   0.00053   0.00053   1.90733
   A110       1.97612  -0.00010  -0.00003  -0.00120  -0.00122   1.97490
   A111       1.87564  -0.00002   0.00000   0.00002   0.00002   1.87567
   A112       1.89335   0.00003   0.00001   0.00021   0.00022   1.89357
   A113       1.90660   0.00002   0.00001   0.00033   0.00034   1.90694
   A114       1.74232   0.00011  -0.00001   0.00440   0.00423   1.74655
   A115       1.64539   0.00021  -0.00014  -0.00332  -0.00337   1.64201
   A116       1.53451   0.00005   0.00005   0.00032   0.00040   1.53491
   A117       1.65961  -0.00079   0.00038   0.00180   0.00220   1.66181
   A118       1.53962  -0.00006  -0.00019  -0.00866  -0.00885   1.53077
   A119       1.50575   0.00025   0.00055   0.01365   0.01439   1.52014
   A120       1.52587  -0.00064   0.00002  -0.00080  -0.00082   1.52506
   A121       1.68660  -0.00011   0.00043   0.00858   0.00909   1.69570
   A122       1.40709  -0.00060  -0.00038  -0.01571  -0.01618   1.39091
   A123       1.51930   0.00097  -0.00035   0.00050   0.00010   1.51940
   A124       1.43613   0.00010   0.00018   0.01024   0.01055   1.44668
   A125       1.66038   0.00074  -0.00056  -0.01002  -0.01055   1.64983
   A126       1.84208  -0.00049   0.00023   0.00705   0.00728   1.84936
   A127       1.93214   0.00028  -0.00008  -0.00291  -0.00297   1.92916
   A128       1.91780   0.00071  -0.00026  -0.00914  -0.00939   1.90841
   A129       1.86657   0.00099  -0.00013  -0.00242  -0.00256   1.86401
   A130       1.90486   0.00005   0.00011   0.00114   0.00125   1.90610
   A131       1.99337  -0.00147   0.00014   0.00670   0.00684   2.00021
   A132       1.91469   0.00057  -0.00052  -0.01128  -0.01177   1.90292
   A133       1.92135   0.00032  -0.00004  -0.00330  -0.00337   1.91799
   A134       2.03767  -0.00049  -0.00044  -0.00874  -0.00921   2.02846
   A135       1.87960  -0.00081   0.00070   0.01363   0.01429   1.89389
   A136       1.83500   0.00044   0.00031   0.01355   0.01381   1.84880
   A137       1.86806  -0.00009   0.00012  -0.00113  -0.00108   1.86698
   A138       2.58088  -0.00398  -0.00183  -0.05311  -0.05491   2.52597
   A139       2.12125  -0.00044   0.00034   0.00503   0.00535   2.12660
   A140       2.06039   0.00240  -0.00028   0.00105   0.00074   2.06113
   A141       2.10109  -0.00195  -0.00006  -0.00645  -0.00654   2.09456
   A142       2.11748   0.00064  -0.00009   0.00370   0.00355   2.12103
   A143       2.07186  -0.00114  -0.00017  -0.00640  -0.00662   2.06524
   A144       2.08443   0.00049   0.00001   0.00063   0.00058   2.08501
   A145       1.93269   0.00039   0.00008   0.00142   0.00150   1.93419
   A146       1.93317  -0.00029  -0.00014  -0.00691  -0.00706   1.92612
   A147       1.95382  -0.00057  -0.00004   0.00259   0.00254   1.95636
   A148       1.88134  -0.00008   0.00008   0.00350   0.00359   1.88492
   A149       1.88932  -0.00037   0.00019   0.00126   0.00144   1.89076
   A150       1.87073   0.00094  -0.00016  -0.00175  -0.00191   1.86882
   A151       2.91178   0.00023   0.00028   0.00499   0.00528   2.91705
   A152       3.24807   0.00035   0.00054   0.01805   0.01862   3.26669
   A153       3.38771   0.00032  -0.00015   0.00108   0.00086   3.38857
   A154       3.19412  -0.00074   0.00043   0.00213   0.00260   3.19672
   A155       3.13394   0.00073   0.00023   0.02310   0.02331   3.15725
   A156       3.31681  -0.00014  -0.00020  -0.00913  -0.00929   3.30752
   A157       3.21711  -0.00017   0.00026  -0.00021   0.00014   3.21725
   A158       3.20989   0.00083   0.00010   0.00907   0.00920   3.21909
    D1        1.08595  -0.00009  -0.00026  -0.01212  -0.01236   1.07359
    D2       -3.07639  -0.00008  -0.00025  -0.01085  -0.01110  -3.08749
    D3       -1.02731  -0.00001  -0.00025  -0.00922  -0.00945  -1.03676
    D4       -1.02319   0.00004  -0.00030  -0.01067  -0.01098  -1.03418
    D5        1.09765   0.00005  -0.00029  -0.00941  -0.00972   1.08793
    D6       -3.13646   0.00012  -0.00029  -0.00778  -0.00807   3.13866
    D7       -3.11199  -0.00006  -0.00027  -0.01150  -0.01178  -3.12377
    D8       -0.99115  -0.00005  -0.00026  -0.01024  -0.01051  -1.00166
    D9        1.05793   0.00002  -0.00026  -0.00861  -0.00887   1.04907
   D10       -1.20407   0.00016  -0.00080  -0.00327  -0.00406  -1.20813
   D11        0.94690  -0.00001  -0.00075  -0.00760  -0.00835   0.93855
   D12        2.99821   0.00007  -0.00085  -0.00853  -0.00939   2.98882
   D13        2.95255   0.00015  -0.00078  -0.00351  -0.00427   2.94827
   D14       -1.17966  -0.00003  -0.00072  -0.00784  -0.00857  -1.18823
   D15        0.87164   0.00006  -0.00082  -0.00878  -0.00960   0.86204
   D16        0.91720   0.00007  -0.00079  -0.00564  -0.00642   0.91077
   D17        3.06817  -0.00010  -0.00074  -0.00997  -0.01071   3.05745
   D18       -1.16371  -0.00002  -0.00084  -0.01090  -0.01175  -1.17546
   D19       -0.52948  -0.00017   0.00185   0.02133   0.02318  -0.50630
   D20        2.63245  -0.00009   0.00207   0.01539   0.01740   2.64986
   D21       -2.70739   0.00000   0.00177   0.02507   0.02686  -2.68052
   D22        0.45454   0.00007   0.00199   0.01913   0.02109   0.47563
   D23        1.57787  -0.00001   0.00200   0.03020   0.03221   1.61008
   D24       -1.54339   0.00007   0.00222   0.02425   0.02643  -1.51695
   D25       -3.06105   0.00031   0.00136   0.03152   0.03281  -3.02824
   D26        0.05892   0.00023   0.00113   0.03779   0.03892   0.09785
   D27        3.07219   0.00014  -0.00096  -0.00439  -0.00540   3.06679
   D28       -0.04879   0.00022  -0.00074  -0.01047  -0.01130  -0.06009
   D29       -0.07025  -0.00036  -0.00138  -0.06598  -0.06729  -0.13754
   D30       -0.00963  -0.00015  -0.00022  -0.02602  -0.02638  -0.03601
   D31        2.26833   0.00003  -0.00081  -0.03686  -0.03793   2.23040
   D32       -1.03506  -0.00004   0.00016   0.00277   0.00290  -1.03215
   D33        1.08687   0.00003   0.00017   0.00317   0.00331   1.09019
   D34        3.11265   0.00000   0.00020   0.00340   0.00358   3.11623
   D35       -3.12655  -0.00004   0.00012   0.00167   0.00180  -3.12474
   D36       -1.00462   0.00004   0.00013   0.00207   0.00222  -1.00240
   D37        1.02115   0.00000   0.00016   0.00229   0.00248   1.02364
   D38        1.07198  -0.00004   0.00013   0.00159   0.00171   1.07368
   D39       -3.08928   0.00003   0.00013   0.00198   0.00212  -3.08716
   D40       -1.06351   0.00000   0.00016   0.00221   0.00238  -1.06112
   D41       -0.08664   0.00007  -0.00006   0.00081   0.00079  -0.08585
   D42        3.03378   0.00015  -0.00005  -0.00182  -0.00183   3.03195
   D43       -2.20658  -0.00001  -0.00006   0.00038   0.00033  -2.20626
   D44        0.91383   0.00007  -0.00006  -0.00225  -0.00229   0.91154
   D45        2.04482   0.00003  -0.00011  -0.00020  -0.00031   2.04452
   D46       -1.11795   0.00010  -0.00010  -0.00283  -0.00292  -1.12087
   D47        3.12078   0.00011   0.00012   0.00456   0.00472   3.12550
   D48        0.00339   0.00003   0.00002   0.00161   0.00165   0.00504
   D49       -0.00239   0.00005   0.00012   0.00681   0.00696   0.00457
   D50       -3.11978  -0.00003   0.00002   0.00387   0.00388  -3.11589
   D51       -3.12023  -0.00010  -0.00010  -0.00401  -0.00414  -3.12437
   D52        0.00243  -0.00006   0.00003   0.00050   0.00052   0.00295
   D53        0.00523  -0.00004  -0.00009  -0.00606  -0.00618  -0.00096
   D54        3.12788  -0.00001   0.00003  -0.00154  -0.00152   3.12636
   D55       -0.00134  -0.00003  -0.00010  -0.00513  -0.00525  -0.00660
   D56       -2.96332  -0.00029  -0.00034  -0.01043  -0.01080  -2.97412
   D57        3.11836   0.00004  -0.00001  -0.00248  -0.00248   3.11587
   D58        0.15638  -0.00022  -0.00025  -0.00778  -0.00803   0.14835
   D59       -0.00635   0.00002   0.00004   0.00313   0.00318  -0.00317
   D60        3.10623   0.00000   0.00010   0.00369   0.00382   3.11005
   D61       -3.12893  -0.00001  -0.00008  -0.00141  -0.00150  -3.13043
   D62       -0.01635  -0.00003  -0.00002  -0.00084  -0.00086  -0.01722
   D63        0.00470   0.00001   0.00003   0.00117   0.00121   0.00590
   D64        2.96122   0.00004   0.00030   0.00579   0.00614   2.96736
   D65       -3.10779   0.00003  -0.00003   0.00060   0.00057  -3.10722
   D66       -0.15127   0.00006   0.00024   0.00522   0.00550  -0.14576
   D67       -2.10394   0.00030  -0.00088  -0.00941  -0.01022  -2.11416
   D68        0.96213   0.00047  -0.00113  -0.00921  -0.01036   0.95177
   D69        2.64640   0.00036  -0.00070  -0.00048  -0.00111   2.64529
   D70       -0.56348  -0.00047  -0.00079  -0.00955  -0.01031  -0.57380
   D71        1.25409   0.00014  -0.00119  -0.01533  -0.01647   1.23762
   D72       -1.96302   0.00030  -0.00144  -0.01512  -0.01661  -1.97963
   D73       -0.27875   0.00019  -0.00100  -0.00640  -0.00737  -0.28611
   D74        2.79455  -0.00064  -0.00110  -0.01547  -0.01657   2.77799
   D75       -1.06250   0.00004  -0.00001   0.00018   0.00012  -1.06237
   D76        3.09471   0.00000   0.00001  -0.00098  -0.00100   3.09371
   D77        1.07183  -0.00006   0.00001  -0.00069  -0.00073   1.07109
   D78        1.04579   0.00005  -0.00001   0.00054   0.00057   1.04636
   D79       -1.08019   0.00001   0.00001  -0.00062  -0.00055  -1.08074
   D80       -3.10308  -0.00006   0.00002  -0.00032  -0.00028  -3.10336
   D81        3.13703   0.00004  -0.00002   0.00014   0.00013   3.13716
   D82        1.01106   0.00000   0.00000  -0.00102  -0.00099   1.01006
   D83       -1.01183  -0.00006   0.00001  -0.00072  -0.00073  -1.01255
   D84        0.18322  -0.00010  -0.00052  -0.01686  -0.01738   0.16585
   D85       -2.95390  -0.00010  -0.00057  -0.02355  -0.02411  -2.97800
   D86        2.30691  -0.00008  -0.00053  -0.01560  -0.01614   2.29077
   D87       -0.83021  -0.00008  -0.00058  -0.02229  -0.02287  -0.85308
   D88       -1.94486  -0.00007  -0.00054  -0.01639  -0.01692  -1.96178
   D89        1.20120  -0.00006  -0.00059  -0.02308  -0.02365   1.17755
   D90       -3.13585  -0.00005  -0.00005  -0.01031  -0.01034   3.13700
   D91       -0.01422  -0.00005  -0.00013  -0.00549  -0.00562  -0.01984
   D92        0.00187  -0.00005   0.00000  -0.00452  -0.00449  -0.00263
   D93        3.12349  -0.00006  -0.00009   0.00030   0.00022   3.12372
   D94        3.13391   0.00009   0.00003   0.01015   0.01015  -3.13913
   D95        0.00445   0.00005   0.00030   0.01373   0.01402   0.01846
   D96       -0.00427   0.00009  -0.00001   0.00503   0.00501   0.00074
   D97       -3.13373   0.00005   0.00026   0.00862   0.00888  -3.12485
   D98        0.00125  -0.00001   0.00001   0.00235   0.00234   0.00359
   D99        3.03639  -0.00006  -0.00025   0.00057   0.00032   3.03671
   D100      -3.12215   0.00000   0.00009  -0.00204  -0.00196  -3.12411
   D101      -0.08702  -0.00005  -0.00018  -0.00382  -0.00398  -0.09099
   D102       0.00529  -0.00010   0.00001  -0.00381  -0.00380   0.00149
   D103      -3.10651  -0.00004   0.00003  -0.00188  -0.00183  -3.10834
   D104       3.13470  -0.00006  -0.00026  -0.00741  -0.00769   3.12702
   D105       0.02291   0.00000  -0.00023  -0.00548  -0.00572   0.01719
   D106      -0.00399   0.00007  -0.00001   0.00092   0.00092  -0.00308
   D107      -3.03184   0.00005   0.00032   0.00347   0.00384  -3.02800
   D108       3.10768   0.00001  -0.00004  -0.00110  -0.00115   3.10653
   D109       0.07982  -0.00001   0.00029   0.00145   0.00178   0.08160
   D110       0.52877  -0.00039   0.00027  -0.03334  -0.03303   0.49574
   D111       2.05732  -0.00036   0.00029  -0.03469  -0.03438   2.02295
   D112      -2.78803  -0.00026   0.00047  -0.02420  -0.02374  -2.81177
   D113      -1.12443   0.00052  -0.00012  -0.03490  -0.03500  -1.15943
   D114      -2.74392  -0.00041  -0.00008  -0.03591  -0.03597  -2.77989
   D115      -1.21537  -0.00037  -0.00006  -0.03726  -0.03731  -1.25268
   D116       0.22246  -0.00027   0.00012  -0.02677  -0.02668   0.19578
   D117       1.88606   0.00051  -0.00047  -0.03747  -0.03794   1.84812
   D118       0.04463  -0.00018   0.00067   0.03320   0.03376   0.07839
   D119      -2.27355   0.00016   0.00142   0.05220   0.05360  -2.21995
   D120      -0.02512  -0.00005  -0.00020  -0.00829  -0.00850  -0.03362
   D121      -1.56799  -0.00012  -0.00027  -0.00885  -0.00913  -1.57712
   D122      -2.98193  -0.00016  -0.00032  -0.01548  -0.01577  -2.99770
   D123       1.63098  -0.00078   0.00016  -0.00629  -0.00612   1.62486
   D124      -2.19972  -0.00009   0.00057   0.00962   0.01015  -2.18956
   D125       2.54061  -0.00016   0.00051   0.00906   0.00952   2.55012
   D126       1.12666  -0.00020   0.00046   0.00243   0.00288   1.12954
   D127      -0.54361  -0.00082   0.00094   0.01162   0.01253  -0.53108
   D128       0.79737   0.00021   0.00046   0.01085   0.01108   0.80845
   D129      -2.36733   0.00021   0.00046   0.01109   0.01139  -2.35594
   D130       0.09589   0.00006  -0.00002  -0.00645  -0.00646   0.08942
   D131      -3.10552   0.00001  -0.00009  -0.00358  -0.00361  -3.10913
   D132      -3.02346   0.00006  -0.00002  -0.00669  -0.00677  -3.03023
   D133       0.05832   0.00001  -0.00010  -0.00381  -0.00392   0.05440
   D134      -1.16491  -0.00001  -0.00014  -0.00294  -0.00311  -1.16803
   D135       0.88010   0.00001  -0.00013  -0.00253  -0.00270   0.87741
   D136       3.00912  -0.00001  -0.00014  -0.00253  -0.00271   3.00641
   D137       1.95462   0.00000  -0.00014  -0.00283  -0.00293   1.95168
   D138      -2.28355   0.00002  -0.00013  -0.00241  -0.00251  -2.28607
   D139      -0.15454   0.00000  -0.00014  -0.00242  -0.00252  -0.15706
   D140      -3.12214   0.00011   0.00010   0.01121   0.01115  -3.11098
   D141       1.41738   0.00000   0.00011   0.00645   0.00655   1.42393
   D142      -1.48043   0.00033  -0.00005   0.00766   0.00755  -1.47288
   D143      -0.09198  -0.00025  -0.00047  -0.00825  -0.00880  -0.10077
   D144      -0.31402   0.00029  -0.00399   0.02778   0.02358  -0.29044
   D145      -1.43147  -0.00027  -0.00064  -0.02354  -0.02412  -1.45559
   D146       0.59771  -0.00015  -0.00048  -0.01575  -0.01615   0.58156
   D147       2.67214  -0.00010  -0.00053  -0.01709  -0.01754   2.65460
   D148       1.76981  -0.00022  -0.00057  -0.02645  -0.02700   1.74281
   D149      -2.48420  -0.00010  -0.00040  -0.01865  -0.01904  -2.50323
   D150      -0.40977  -0.00005  -0.00045  -0.01999  -0.02042  -0.43019
   D151       0.73066  -0.00008   0.00033   0.02684   0.02732   0.75798
   D152      -2.47321   0.00020   0.00045   0.02907   0.02963  -2.44358
   D153      -1.34994  -0.00019   0.00021   0.02097   0.02125  -1.32869
   D154       1.72937   0.00009   0.00033   0.02319   0.02356   1.75293
   D155       2.88357  -0.00018   0.00027   0.02200   0.02235   2.90591
   D156      -0.32031   0.00010   0.00039   0.02422   0.02466  -0.29565
   D157       0.94559  -0.00071  -0.00053  -0.03587  -0.03627   0.90931
   D158      -2.12834  -0.00093  -0.00065  -0.03790  -0.03840  -2.16674
   D159      -0.01685  -0.00056  -0.00038  -0.01550  -0.01588  -0.03273
   D160      -2.94582  -0.00069  -0.00061  -0.02777  -0.02837  -2.97419
   D161       3.05998  -0.00031  -0.00025  -0.01317  -0.01344   3.04654
   D162       0.13100  -0.00045  -0.00049  -0.02544  -0.02593   0.10507
   D163      -2.75181   0.00081   0.00084   0.03379   0.03449  -2.71732
   D164       0.50811   0.00068   0.00103   0.03198   0.03296   0.54107
   D165      -1.20372   0.00071   0.00056   0.02256   0.02314  -1.18059
   D166       2.01163   0.00148   0.00072   0.03262   0.03340   2.04503
   D167      -2.66330  -0.00040  -0.00200  -0.07109  -0.07309  -2.73639
   D168      -0.58959  -0.00096  -0.00221  -0.08021  -0.08243  -0.67202
   D169       1.49755   0.00001  -0.00207  -0.06917  -0.07122   1.42634
   D170       0.68856  -0.00049  -0.00222  -0.08274  -0.08497   0.60359
   D171       2.76227  -0.00105  -0.00243  -0.09186  -0.09431   2.66796
   D172      -1.43377  -0.00008  -0.00230  -0.08081  -0.08310  -1.51687
   D173       2.78089   0.00075  -0.00404   0.02263   0.01870   2.79959
   D174      -1.76318   0.00082  -0.00406   0.02693   0.02281  -1.74036
   D175       1.13971   0.00042  -0.00385   0.02601   0.02218   1.16189
   D176      -0.26180   0.00097  -0.00347   0.04109   0.03773  -0.22407
   D177       1.00112   0.00052  -0.00231  -0.02575  -0.02804   0.97309
   D178       3.06652   0.00007  -0.00180  -0.01793  -0.01974   3.04678
   D179      -1.08306  -0.00016  -0.00200  -0.02873  -0.03074  -1.11380
   D180      -0.99721   0.00041  -0.00247  -0.03128  -0.03372  -1.03094
   D181       1.06819  -0.00004  -0.00195  -0.02345  -0.02543   1.04276
   D182      -3.08140  -0.00027  -0.00216  -0.03426  -0.03643  -3.11782
   D183      -3.10651   0.00056  -0.00260  -0.03518  -0.03776   3.13892
   D184      -1.04111   0.00011  -0.00209  -0.02736  -0.02947  -1.07057
   D185       1.09249  -0.00012  -0.00229  -0.03816  -0.04047   1.05203
   D186      -3.10177  -0.00011  -0.00089   0.00059  -0.00031  -3.10208
   D187      -1.01550  -0.00014  -0.00083   0.00140   0.00057  -1.01493
   D188       1.07131   0.00047  -0.00116  -0.00378  -0.00494   1.06637
   D189      -1.08964  -0.00028  -0.00070   0.00461   0.00391  -1.08574
   D190       0.99663  -0.00031  -0.00064   0.00543   0.00478   1.00141
   D191       3.08344   0.00031  -0.00097   0.00025  -0.00073   3.08271
   D192       0.99825   0.00006  -0.00070   0.00672   0.00604   1.00429
   D193       3.08453   0.00003  -0.00063   0.00754   0.00691   3.09144
   D194      -1.11185   0.00064  -0.00096   0.00236   0.00140  -1.11045
   D195      -2.53608   0.00034   0.00485   0.03884   0.04363  -2.49245
   D196       0.63774   0.00009   0.00499   0.05201   0.05699   0.69473
   D197       1.62066  -0.00042   0.00556   0.04855   0.05414   1.67480
   D198      -1.48870  -0.00066   0.00570   0.06172   0.06749  -1.42121
   D199      -0.37496   0.00034   0.00458   0.02738   0.03192  -0.34304
   D200       2.79886   0.00009   0.00472   0.04055   0.04527   2.84413
   D201      -2.50275  -0.00013  -0.00712  -0.15757  -0.16469  -2.66744
   D202       0.60587   0.00020  -0.00727  -0.17090  -0.17816   0.42772
   D203       0.00278   0.00043   0.00046   0.00580   0.00629   0.00907
   D204       2.99658   0.00036  -0.00175  -0.01031  -0.01202   2.98456
   D205      -3.10697   0.00016   0.00059   0.01860   0.01916  -3.08781
   D206      -0.11317   0.00009  -0.00161   0.00249   0.00085  -0.11232
         Item               Value     Threshold  Converged?
 Maximum Force            0.003978     0.000450     NO 
 RMS     Force            0.000449     0.000300     NO 
 Maximum Displacement     1.114269     0.001800     NO 
 RMS     Displacement     0.163421     0.001200     NO 
 Predicted change in Energy=-6.624099D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.827541   -1.318802    0.299876
      2          6           0        6.175090    0.014275   -0.393536
      3          6           0        5.252303    1.173924    0.031399
      4          6           0        3.813757    1.040587   -0.472235
      5          8           0        3.540045    0.425643   -1.556941
      6          8           0        2.874641    1.618451    0.279939
      7          6           0        2.465870   -4.159239   -2.917917
      8          6           0        1.088245   -4.040643   -3.603393
      9          6           0        0.227351   -2.967195   -2.993018
     10          6           0        0.403653   -2.141572   -1.894640
     11          7           0       -1.016005   -2.587992   -3.530038
     12          6           0       -1.540835   -1.575671   -2.763888
     13          7           0       -0.701689   -1.287638   -1.760881
     14          6           0       -4.112797   -4.101428    2.093438
     15          6           0       -4.718353   -2.719321    2.417707
     16          6           0       -3.923791   -1.579294    1.836955
     17          6           0       -2.866566   -1.534585    0.939549
     18          7           0       -4.173945   -0.235371    2.160486
     19          6           0       -3.289186    0.558489    1.470297
     20          7           0       -2.486675   -0.203235    0.720496
     21          1           0        4.808373   -1.638143    0.041435
     22          1           0        5.898776   -1.228432    1.394290
     23          1           0        6.515111   -2.115633   -0.012525
     24          1           0        7.216267    0.284579   -0.165046
     25          1           0        6.097498   -0.110909   -1.480391
     26          1           0        5.228279    1.285467    1.123474
     27          1           0        5.640280    2.124017   -0.369108
     28          1           0        3.020757   -3.215729   -2.977755
     29          1           0        3.064041   -4.938270   -3.403482
     30          1           0        2.360515   -4.428515   -1.859685
     31          1           0        1.235018   -3.825369   -4.672631
     32          1           0        0.569561   -5.009912   -3.548299
     33          1           0        1.234961   -2.085399   -1.212542
     34          1           0       -1.445208   -2.988257   -4.354507
     35          1           0       -2.472836   -1.072314   -2.959183
     36          1           0       -4.078152   -4.276203    1.011005
     37          1           0       -3.094489   -4.188935    2.490379
     38          1           0       -4.721863   -4.895040    2.539840
     39          1           0       -4.782090   -2.600558    3.509756
     40          1           0       -5.751187   -2.681453    2.040003
     41          1           0       -2.354908   -2.349311    0.456293
     42          1           0       -4.880513    0.090518    2.807626
     43          1           0       -3.234530    1.631915    1.550286
     44          8           0        0.901256    1.219815   -1.127717
     45          1           0        1.426271    0.781587   -1.837119
     46          1           0        1.699300    1.456465   -0.407117
     47          6           0       -2.854098    2.439286   -1.945974
     48          8           0       -2.231025    1.337287   -1.873125
     49          7           0       -2.231110    3.627969   -1.697424
     50          6           0       -0.791180    3.724125   -1.440502
     51          6           0       -0.396325    3.441560    0.017957
     52          8           0       -0.918958    2.464310    0.656570
     53          7           0        0.569981    4.242418    0.517510
     54          1           0       -0.262761    2.957882   -2.022946
     55          1           0       -0.446067    4.713045   -1.759480
     56          1           0       -2.773654    4.482271   -1.739152
     57          1           0        0.974688    4.935694   -0.103123
     58          6           0        1.248655    4.033712    1.810399
     59          1           0        1.652224    4.989530    2.156751
     60          1           0        0.516288    3.678720    2.539154
     61          1           0        2.049796    3.291622    1.698469
     62          6           0       -4.316835    2.490695   -2.342087
     63          1           0       -4.414820    2.179564   -3.388957
     64          1           0       -4.881438    1.777647   -1.733206
     65          1           0       -4.757488    3.486830   -2.233206
     66         30           0       -0.804732    0.356834   -0.426300
     67          6           0        2.458783   -1.464508    4.030290
     68          1           0        2.739665   -0.521357    4.519383
     69          1           0        3.323478   -2.132779    4.143565
     70          6           0        2.255803   -1.248581    2.509212
     71          1           0        3.168136   -0.809437    2.085162
     72          1           0        2.072087   -2.207375    2.018923
     73          8           0        0.405163   -0.545382    1.087512
     74          6           0        1.122772   -0.322171    2.108879
     75          7           0        0.921803    0.800357    2.848894
     76          1           0        1.509877    1.024215    3.640026
     77          1           0        0.261314    1.489482    2.507837
     78          6           0        1.244891   -2.076806    4.759825
     79          1           0        0.968656   -3.040627    4.315636
     80          1           0        1.480979   -2.246284    5.817397
     81          1           0        0.367768   -1.417419    4.726996
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0953172      0.0746572      0.0695390
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4793.2281027315 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32990 LenP2D=  118614.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998968    0.042598    0.006394    0.014385 Ang=   5.21 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98099808     A.U. after   12 cycles
            NFock= 12  Conv=0.64D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   32990 LenP2D=  118614.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000112615    0.000130582    0.000462849
      3        6          -0.000058812    0.001005132   -0.000287968
      4        6           0.000473519   -0.000900689   -0.000983834
      5        8          -0.000658822    0.000353552    0.000013872
      6        8           0.000653608    0.000655713    0.000700184
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000125131    0.000102508    0.000004417
      9        6          -0.000332813    0.000328389    0.000765083
     10        6          -0.000176189   -0.000168684   -0.001487866
     11        7           0.000564775   -0.000310666   -0.000382810
     12        6          -0.000526516   -0.000712185    0.000116882
     13        7           0.000566510    0.001021843    0.000714146
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000218033    0.000014093   -0.000194657
     16        6          -0.000577588   -0.000819469    0.000241521
     17        6           0.001616844    0.000127906   -0.000359743
     18        7           0.000493291   -0.000281488    0.000074386
     19        6          -0.000543402    0.001233087   -0.000285722
     20        7           0.000056562   -0.000169067   -0.000427762
     21        1          -0.000407481    0.000434573    0.000043929
     22        1          -0.000022585    0.000051808    0.000094824
     23        1           0.000022768    0.000003114   -0.000053055
     24        1           0.000067614    0.000008191    0.000077861
     25        1          -0.000202666   -0.000068936   -0.000001187
     26        1           0.000081226   -0.000031178    0.000192007
     27        1          -0.000142011   -0.000267540    0.000104241
     28        1           0.000005926    0.000007905    0.000051052
     29        1           0.000011783    0.000009936    0.000047232
     30        1           0.000075373    0.000000205   -0.000033525
     31        1          -0.000059974   -0.000035590    0.000001201
     32        1           0.000075585    0.000000269    0.000031052
     33        1           0.000005018   -0.000004706    0.000018330
     34        1           0.000013987   -0.000059865    0.000022903
     35        1           0.000056013    0.000044329    0.000103075
     36        1          -0.000091222    0.000015222   -0.000033379
     37        1          -0.000067541   -0.000216936    0.000046003
     38        1          -0.000022835   -0.000048697   -0.000074929
     39        1           0.000056259   -0.000067508   -0.000065014
     40        1           0.000145546    0.000199500    0.000021806
     41        1          -0.000117402   -0.000045429   -0.000019788
     42        1           0.000078191    0.000073970    0.000048826
     43        1          -0.000221358   -0.000190547    0.000193714
     44        8           0.000132388   -0.000108292    0.001833357
     45        1           0.000695408   -0.000560367    0.000016838
     46        1          -0.000934033    0.000941061   -0.000957248
     47        6          -0.000336143    0.000814703    0.000182754
     48        8          -0.000060769   -0.001770109   -0.000552315
     49        7           0.000269410   -0.000076791   -0.000256327
     50        6          -0.000009365    0.000612809    0.000413793
     51        6          -0.000773545    0.000597980    0.002782564
     52        8          -0.001885252    0.002166129   -0.003174451
     53        7           0.000332575    0.000003096   -0.000480182
     54        1           0.000288993    0.000202229   -0.000574642
     55        1          -0.000024435    0.000113610    0.000162999
     56        1           0.000187092    0.000116004   -0.000221528
     57        1           0.000359232    0.000316545   -0.000394964
     58        6           0.000514406   -0.001333542    0.000503859
     59        1          -0.000581158   -0.000354419   -0.000078735
     60        1           0.000870921    0.001217084   -0.000996481
     61        1          -0.000424406    0.000658035    0.001070031
     62        6          -0.000227257    0.000056848    0.000065843
     63        1           0.000079198   -0.000017635    0.000014883
     64        1          -0.000040096    0.000014019   -0.000007541
     65        1          -0.000014866    0.000002322    0.000008255
     66       30          -0.000737041   -0.001644618    0.000528002
     67        6           0.000361287   -0.000697603    0.000482068
     68        1          -0.001420312    0.001076125   -0.000434948
     69        1           0.000141890    0.000930191   -0.000815234
     70        6           0.002366446    0.000209148   -0.003651385
     71        1          -0.000774222   -0.001706122    0.002212868
     72        1          -0.001058233   -0.001044441    0.001532953
     73        8           0.000011345   -0.005875865    0.003283545
     74        6          -0.000786544    0.007266468   -0.002221294
     75        7           0.000824403   -0.001599334   -0.002692680
     76        1          -0.000217435   -0.000474215    0.000899318
     77        1           0.001829761    0.000747237    0.001547586
     78        6          -0.000194260    0.000228018   -0.000845112
     79        1           0.000689191   -0.000595623    0.000067056
     80        1          -0.000289491   -0.000948580   -0.000220214
     81        1          -0.000054699   -0.000256739    0.001597226
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007266468 RMS     0.000983164

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003920114 RMS     0.000647463
 Search for a local minimum.
 Step number  22 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22
 DE= -6.80D-04 DEPred=-6.62D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 4.34D-01 DXNew= 2.5227D+00 1.3020D+00
 Trust test= 1.03D+00 RLast= 4.34D-01 DXMaxT set to 1.50D+00
 ITU=  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00127   0.00199   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00245   0.00261   0.00322   0.00420   0.00448
     Eigenvalues ---    0.00546   0.00547   0.00595   0.00706   0.00767
     Eigenvalues ---    0.00793   0.00820   0.00932   0.01003   0.01037
     Eigenvalues ---    0.01208   0.01308   0.01330   0.01368   0.01382
     Eigenvalues ---    0.01489   0.01552   0.01654   0.01789   0.01821
     Eigenvalues ---    0.01827   0.01875   0.01919   0.01957   0.02018
     Eigenvalues ---    0.02110   0.02156   0.02257   0.02263   0.02272
     Eigenvalues ---    0.02347   0.02707   0.02758   0.02927   0.03049
     Eigenvalues ---    0.03431   0.03481   0.03569   0.03675   0.03835
     Eigenvalues ---    0.04004   0.04109   0.04176   0.04658   0.04686
     Eigenvalues ---    0.04850   0.05153   0.05241   0.05370   0.05392
     Eigenvalues ---    0.05393   0.05408   0.05413   0.05451   0.05467
     Eigenvalues ---    0.05521   0.05529   0.05549   0.05627   0.05925
     Eigenvalues ---    0.06765   0.06872   0.06920   0.07201   0.07449
     Eigenvalues ---    0.07484   0.07533   0.07664   0.07948   0.08119
     Eigenvalues ---    0.08310   0.08671   0.08777   0.09242   0.09381
     Eigenvalues ---    0.09421   0.09616   0.09641   0.09752   0.09919
     Eigenvalues ---    0.10109   0.10773   0.11098   0.12125   0.12483
     Eigenvalues ---    0.12688   0.12756   0.12865   0.12992   0.13132
     Eigenvalues ---    0.13324   0.13929   0.14371   0.14626   0.14915
     Eigenvalues ---    0.15462   0.15778   0.15841   0.15878   0.15971
     Eigenvalues ---    0.15979   0.15987   0.15991   0.15992   0.15997
     Eigenvalues ---    0.15997   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16012   0.16012   0.16075   0.16112
     Eigenvalues ---    0.16129   0.16199   0.16788   0.17432   0.18090
     Eigenvalues ---    0.19659   0.20743   0.21364   0.21785   0.21812
     Eigenvalues ---    0.22085   0.22203   0.22390   0.22509   0.22669
     Eigenvalues ---    0.22843   0.22863   0.23511   0.23638   0.24503
     Eigenvalues ---    0.24651   0.24818   0.24918   0.25096   0.26188
     Eigenvalues ---    0.27365   0.27775   0.28016   0.28085   0.28128
     Eigenvalues ---    0.28200   0.28506   0.29126   0.29257   0.29729
     Eigenvalues ---    0.30734   0.31210   0.31621   0.32440   0.33298
     Eigenvalues ---    0.33582   0.33631   0.33666   0.33674   0.33752
     Eigenvalues ---    0.33758   0.33767   0.33858   0.33966   0.33992
     Eigenvalues ---    0.34022   0.34031   0.34044   0.34058   0.34070
     Eigenvalues ---    0.34094   0.34124   0.34158   0.34167   0.34173
     Eigenvalues ---    0.34273   0.34287   0.34294   0.34302   0.34354
     Eigenvalues ---    0.34704   0.34875   0.35556   0.36264   0.36304
     Eigenvalues ---    0.36318   0.36351   0.36951   0.37125   0.37236
     Eigenvalues ---    0.37244   0.37291   0.37543   0.37866   0.39231
     Eigenvalues ---    0.39752   0.40435   0.42391   0.42660   0.45165
     Eigenvalues ---    0.45228   0.45473   0.45603   0.45622   0.45650
     Eigenvalues ---    0.47914   0.48752   0.48784   0.49102   0.49181
     Eigenvalues ---    0.49524   0.54889   0.55368   0.55926   0.56696
     Eigenvalues ---    0.71499   0.71637   0.74756   0.760161000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21
 RFO step:  Lambda=-5.34323134D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.04446   -0.04446
 Iteration  1 RMS(Cart)=  0.21721601 RMS(Int)=  0.01428308
 Iteration  2 RMS(Cart)=  0.08231078 RMS(Int)=  0.00094514
 Iteration  3 RMS(Cart)=  0.00493331 RMS(Int)=  0.00026811
 Iteration  4 RMS(Cart)=  0.00001270 RMS(Int)=  0.00026810
 New curvilinear step failed, DQL= 9.12D-07 SP=-7.89D-04.
 ITry= 1 IFail=1 DXMaxC= 9.39D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19822050 RMS(Int)=  0.01063262
 Iteration  2 RMS(Cart)=  0.05933319 RMS(Int)=  0.00051553
 Iteration  3 RMS(Cart)=  0.00252153 RMS(Int)=  0.00021857
 Iteration  4 RMS(Cart)=  0.00000269 RMS(Int)=  0.00021857
 Iteration  5 RMS(Cart)=  0.00000083 RMS(Int)=  0.00021857
 ITry= 2 IFail=0 DXMaxC= 8.26D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00038   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00091   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00034   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00007   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00015   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00022   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00041   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00021   0.00000   0.00000   0.00000  -2.60749
    R1        2.91453   0.00047  -0.00006  -0.00090  -0.00080   2.91373
    R2        2.07653  -0.00049   0.00005   0.00009   0.00003   2.07656
    R3        2.07954  -0.00008   0.00000  -0.00035  -0.00025   2.07929
    R4        2.07465  -0.00003   0.00001   0.00026   0.00024   2.07489
    R5        2.91342   0.00034  -0.00011  -0.00189  -0.00180   2.91162
    R6        2.07812  -0.00008   0.00000  -0.00011  -0.00010   2.07802
    R7        2.07263   0.00002   0.00000   0.00021   0.00020   2.07283
    R8        2.89124   0.00007  -0.00002  -0.00116  -0.00116   2.89008
    R9        2.07496  -0.00018   0.00003   0.00058   0.00055   2.07551
   R10        2.08180  -0.00012   0.00002   0.00011   0.00011   2.08191
   R11        2.41239   0.00015  -0.00004  -0.00133  -0.00127   2.41112
   R12        2.52237  -0.00018   0.00005   0.00185   0.00195   2.52431
   R13        4.08515   0.00064   0.00081   0.03106   0.02844   4.11359
   R14        2.59086  -0.00089  -0.00044  -0.01762  -0.01615   2.57472
   R15        2.91643  -0.00016   0.00002   0.00122   0.00090   2.91732
   R16        2.07155   0.00001  -0.00001  -0.00013  -0.00002   2.07153
   R17        2.07050   0.00000   0.00000   0.00000   0.00030   2.07079
   R18        2.07308   0.00005  -0.00001  -0.00021  -0.00048   2.07260
   R19        2.84464   0.00004   0.00000   0.00073   0.00036   2.84500
   R20        2.07969   0.00001   0.00000   0.00001   0.00001   2.07969
   R21        2.08003   0.00003   0.00000   0.00000   0.00000   2.08003
   R22        2.61792   0.00057  -0.00003   0.00006  -0.00024   2.61767
   R23        2.65782   0.00001   0.00001   0.00050   0.00045   2.65827
   R24        2.65160   0.00039  -0.00004  -0.00045  -0.00072   2.65088
   R25        2.03485  -0.00002   0.00002   0.00060   0.00055   2.03540
   R26        2.59604  -0.00024   0.00003   0.00098   0.00096   2.59700
   R27        1.91243   0.00005   0.00000  -0.00007  -0.00007   1.91236
   R28        2.53051   0.00016   0.00000   0.00028   0.00029   2.53080
   R29        2.03542   0.00010  -0.00001  -0.00006  -0.00007   2.03535
   R30        4.00694  -0.00010  -0.00017  -0.00343  -0.00348   4.00346
   R31        2.91660   0.00003  -0.00003  -0.00153  -0.00107   2.91553
   R32        2.07303  -0.00003   0.00000  -0.00009  -0.00029   2.07274
   R33        2.07196   0.00005  -0.00001  -0.00012  -0.00036   2.07160
   R34        2.07014   0.00005  -0.00001  -0.00010   0.00019   2.07033
   R35        2.84607  -0.00042   0.00001  -0.00068  -0.00087   2.84520
   R36        2.07933   0.00006   0.00000   0.00015   0.00014   2.07947
   R37        2.07942   0.00014  -0.00001   0.00007   0.00006   2.07948
   R38        2.62193  -0.00097   0.00005   0.00085   0.00020   2.62213
   R39        2.65463   0.00045  -0.00002  -0.00013   0.00006   2.65469
   R40        2.64885   0.00013   0.00002   0.00080   0.00030   2.64915
   R41        2.03451   0.00009  -0.00001  -0.00009  -0.00010   2.03442
   R42        2.59751   0.00074  -0.00007  -0.00137  -0.00098   2.59653
   R43        1.91248   0.00006   0.00000   0.00003   0.00003   1.91251
   R44        2.52577   0.00014  -0.00002   0.00001   0.00001   2.52578
   R45        2.03672  -0.00018   0.00002   0.00063   0.00059   2.03731
   R46        3.98985   0.00057  -0.00046  -0.00708  -0.00722   3.98264
   R47        1.86206  -0.00004  -0.00002  -0.00115  -0.00121   1.86085
   R48        2.08054   0.00078   0.00016   0.00759   0.00711   2.08765
   R49        3.84833   0.00040   0.00040   0.00974   0.00910   3.85743
   R50        2.39625   0.00132  -0.00002   0.00042   0.00019   2.39644
   R51        2.57922   0.00042  -0.00001   0.00165   0.00132   2.58054
   R52        2.86538  -0.00016  -0.00007  -0.00239  -0.00221   2.86317
   R53        4.26296  -0.00051  -0.00039  -0.02521  -0.02322   4.23974
   R54        2.77001  -0.00004  -0.00003   0.00096   0.00081   2.77083
   R55        1.91407   0.00016   0.00000   0.00000   0.00000   1.91406
   R56        2.90481  -0.00023   0.00009   0.00355   0.00342   2.90823
   R57        2.07491  -0.00054  -0.00001  -0.00112  -0.00102   2.07389
   R58        2.06907   0.00016   0.00000   0.00025   0.00022   2.06929
   R59        2.41707   0.00187   0.00004   0.00116   0.00130   2.41837
   R60        2.55265  -0.00028   0.00003  -0.00069  -0.00059   2.55206
   R61        4.48272   0.00358   0.00240   0.09100   0.08442   4.56714
   R62        1.91749  -0.00022  -0.00001  -0.00045  -0.00041   1.91708
   R63        2.78741  -0.00062  -0.00005  -0.00053  -0.00053   2.78688
   R64        2.06700  -0.00010  -0.00004  -0.00117  -0.00109   2.06591
   R65        2.06445   0.00095   0.00007   0.00526   0.00481   2.06926
   R66        2.07444  -0.00017   0.00002   0.00059   0.00055   2.07499
   R67        2.07211   0.00002   0.00000   0.00008   0.00007   2.07218
   R68        2.06832  -0.00003   0.00000  -0.00018  -0.00016   2.06816
   R69        2.06864   0.00000  -0.00001  -0.00009  -0.00009   2.06855
   R70        4.03954  -0.00033  -0.00051  -0.02864  -0.02630   4.01324
   R71        2.07667   0.00145  -0.00019  -0.00279  -0.00269   2.07398
   R72        2.07622  -0.00048   0.00001  -0.00010  -0.00008   2.07614
   R73        2.92847   0.00022   0.00033   0.01110   0.01032   2.93879
   R74        2.91573   0.00041  -0.00016   0.00105   0.00079   2.91652
   R75        2.07441   0.00083  -0.00005   0.00028   0.00020   2.07461
   R76        2.06441   0.00139  -0.00018  -0.00258  -0.00250   2.06190
   R77        2.86732   0.00182  -0.00019  -0.00443  -0.00417   2.86315
   R78        2.39629   0.00220  -0.00002   0.00090   0.00079   2.39708
   R79        2.56897  -0.00059  -0.00018  -0.00609  -0.00567   2.56331
   R80        1.91024  -0.00075  -0.00001   0.00002   0.00001   1.91025
   R81        1.91550   0.00231   0.00000   0.00780   0.00702   1.92252
   R82        2.07230   0.00072  -0.00011  -0.00104  -0.00105   2.07125
   R83        2.07261   0.00031   0.00000   0.00056   0.00050   2.07311
   R84        2.07458   0.00005  -0.00004  -0.00034  -0.00035   2.07424
    A1        1.93312  -0.00049   0.00005  -0.00180  -0.00154   1.93158
    A2        1.94074  -0.00004   0.00002  -0.00001  -0.00005   1.94069
    A3        1.93722   0.00018   0.00005   0.00256   0.00233   1.93956
    A4        1.89421   0.00021  -0.00008  -0.00172  -0.00161   1.89260
    A5        1.87865   0.00017  -0.00003   0.00093   0.00087   1.87952
    A6        1.87765  -0.00001  -0.00001   0.00004  -0.00001   1.87764
    A7        1.97289  -0.00015  -0.00018  -0.00540  -0.00505   1.96784
    A8        1.90964   0.00011   0.00003   0.00183   0.00176   1.91139
    A9        1.90808  -0.00003   0.00002  -0.00008  -0.00012   1.90797
   A10        1.90132  -0.00001   0.00012   0.00290   0.00273   1.90406
   A11        1.89298   0.00017  -0.00002   0.00071   0.00062   1.89359
   A12        1.87646  -0.00009   0.00003   0.00028   0.00028   1.87675
   A13        1.98941  -0.00049   0.00007  -0.00286  -0.00280   1.98661
   A14        1.94297   0.00020  -0.00008  -0.00164  -0.00148   1.94149
   A15        1.91527  -0.00006   0.00029   0.00818   0.00771   1.92298
   A16        1.89196   0.00006  -0.00013  -0.00338  -0.00313   1.88884
   A17        1.86150   0.00032  -0.00001   0.00190   0.00182   1.86332
   A18        1.85634   0.00002  -0.00015  -0.00207  -0.00205   1.85430
   A19        2.12149  -0.00033   0.00022   0.00365   0.00339   2.12488
   A20        2.02450   0.00033  -0.00020  -0.00336  -0.00295   2.02155
   A21        2.13710   0.00000  -0.00002  -0.00017  -0.00036   2.13674
   A22        1.81364   0.00026  -0.00018  -0.00537  -0.00574   1.80789
   A23        1.84378  -0.00042   0.00005   0.00131   0.00106   1.84484
   A24        1.94063  -0.00003   0.00002   0.00043   0.00043   1.94105
   A25        1.92318  -0.00003   0.00001   0.00002  -0.00006   1.92312
   A26        1.94077  -0.00007   0.00000  -0.00025   0.00000   1.94077
   A27        1.88749   0.00002   0.00002   0.00078   0.00045   1.88794
   A28        1.88866   0.00006  -0.00005  -0.00154  -0.00132   1.88734
   A29        1.88116   0.00007   0.00000   0.00056   0.00049   1.88165
   A30        1.96623   0.00017  -0.00008  -0.00065  -0.00130   1.96492
   A31        1.90447  -0.00004   0.00004   0.00053   0.00089   1.90537
   A32        1.90788  -0.00005  -0.00001  -0.00052  -0.00045   1.90743
   A33        1.90788   0.00001   0.00003   0.00098   0.00108   1.90896
   A34        1.91576  -0.00011   0.00002  -0.00018   0.00003   1.91579
   A35        1.85848   0.00001   0.00000  -0.00012  -0.00018   1.85829
   A36        2.30999   0.00023  -0.00014  -0.00366  -0.00393   2.30607
   A37        2.14483  -0.00031   0.00013   0.00359   0.00376   2.14859
   A38        1.82818   0.00009   0.00001   0.00016   0.00024   1.82842
   A39        1.91561  -0.00026   0.00000  -0.00032  -0.00025   1.91536
   A40        2.25438   0.00012  -0.00002  -0.00052  -0.00051   2.25387
   A41        2.11300   0.00014   0.00002   0.00078   0.00071   2.11371
   A42        1.90019   0.00001   0.00000   0.00010  -0.00003   1.90016
   A43        2.18873  -0.00003   0.00000  -0.00018  -0.00010   2.18863
   A44        2.19417   0.00002   0.00000   0.00008   0.00013   2.19430
   A45        1.91434   0.00023  -0.00003  -0.00096  -0.00096   1.91339
   A46        2.18197  -0.00017   0.00001  -0.00004   0.00001   2.18198
   A47        2.18649  -0.00006   0.00002   0.00105   0.00099   2.18749
   A48        1.86643  -0.00007   0.00003   0.00104   0.00101   1.86743
   A49        2.17763  -0.00099  -0.00012  -0.00942  -0.00886   2.16876
   A50        2.22409   0.00109   0.00014   0.01025   0.00956   2.23365
   A51        1.94161  -0.00001   0.00000  -0.00001   0.00000   1.94161
   A52        1.93885   0.00030  -0.00001   0.00111   0.00102   1.93987
   A53        1.92302  -0.00001  -0.00003  -0.00062  -0.00085   1.92216
   A54        1.89144  -0.00016   0.00002  -0.00013   0.00020   1.89164
   A55        1.87992   0.00002   0.00001   0.00030   0.00024   1.88016
   A56        1.88707  -0.00015   0.00000  -0.00068  -0.00063   1.88644
   A57        1.97125  -0.00079   0.00012   0.00159   0.00069   1.97195
   A58        1.90488   0.00018  -0.00001   0.00072   0.00089   1.90576
   A59        1.90389   0.00036  -0.00004  -0.00057  -0.00026   1.90363
   A60        1.90875   0.00033  -0.00002   0.00106   0.00116   1.90991
   A61        1.91429   0.00010  -0.00007  -0.00290  -0.00246   1.91183
   A62        1.85728  -0.00015   0.00001   0.00003  -0.00006   1.85722
   A63        2.31285  -0.00054   0.00012   0.00335   0.00215   2.31499
   A64        2.14291   0.00055  -0.00014  -0.00437  -0.00318   2.13973
   A65        1.82743  -0.00001   0.00002   0.00099   0.00092   1.82835
   A66        1.91580   0.00040  -0.00006  -0.00181  -0.00147   1.91432
   A67        2.24986  -0.00016   0.00003   0.00132   0.00110   2.25097
   A68        2.11743  -0.00024   0.00003   0.00051   0.00038   2.11781
   A69        1.89892  -0.00004   0.00000  -0.00011  -0.00021   1.89870
   A70        2.18910   0.00008  -0.00001  -0.00017  -0.00012   2.18898
   A71        2.19505  -0.00003   0.00001   0.00014   0.00017   2.19522
   A72        1.91666  -0.00038   0.00003   0.00011  -0.00015   1.91651
   A73        2.17801   0.00050  -0.00010  -0.00072  -0.00063   2.17738
   A74        2.18803  -0.00012   0.00007   0.00091   0.00101   2.18905
   A75        1.86597   0.00004   0.00001   0.00081   0.00089   1.86686
   A76        2.15644   0.00062  -0.00021   0.00040  -0.00136   2.15508
   A77        2.25472  -0.00066   0.00019  -0.00137   0.00031   2.25503
   A78        1.75238   0.00031  -0.00001   0.00399   0.00318   1.75557
   A79        2.10117  -0.00032  -0.00032  -0.00785  -0.00703   2.09414
   A80        2.06336   0.00010  -0.00045  -0.01189  -0.01129   2.05206
   A81        2.09544  -0.00091  -0.00027  -0.01506  -0.01463   2.08081
   A82        2.12014   0.00131  -0.00027  -0.00648  -0.00601   2.11413
   A83        2.11587  -0.00055   0.00013   0.00300   0.00279   2.11866
   A84        2.04696  -0.00076   0.00013   0.00351   0.00325   2.05021
   A85        2.38217  -0.00049  -0.00001  -0.00850  -0.00813   2.37403
   A86        2.13818   0.00017  -0.00024  -0.00401  -0.00355   2.13463
   A87        2.07438  -0.00012   0.00015   0.00309   0.00278   2.07716
   A88        2.06926  -0.00006   0.00009   0.00100   0.00084   2.07010
   A89        1.98950   0.00023   0.00007   0.00372   0.00343   1.99293
   A90        1.91134  -0.00020   0.00008   0.00016   0.00038   1.91172
   A91        1.89422   0.00012  -0.00008  -0.00097  -0.00114   1.89309
   A92        1.82492  -0.00035   0.00020   0.00486   0.00448   1.82940
   A93        1.94065   0.00007  -0.00022  -0.00651  -0.00599   1.93466
   A94        1.90083   0.00012  -0.00005  -0.00120  -0.00112   1.89971
   A95        2.10506  -0.00031   0.00020   0.00694   0.00672   2.11179
   A96        2.01048   0.00000  -0.00035  -0.00194  -0.00222   2.00826
   A97        2.16595   0.00033   0.00015  -0.00473  -0.00426   2.16168
   A98        2.01661   0.00108  -0.00063  -0.02139  -0.02024   1.99637
   A99        2.05352  -0.00012  -0.00023  -0.00492  -0.00466   2.04886
   A100       2.17658   0.00050   0.00036   0.00545   0.00526   2.18184
   A101       2.03675  -0.00040  -0.00003   0.00015   0.00010   2.03685
   A102       1.90040   0.00031  -0.00021  -0.00783  -0.00726   1.89313
   A103       1.89888   0.00078   0.00018   0.01181   0.01075   1.90964
   A104       1.91991  -0.00135   0.00023   0.00223   0.00217   1.92209
   A105       1.89660  -0.00058  -0.00033  -0.01503  -0.01384   1.88276
   A106       1.93237  -0.00032  -0.00008  -0.00537  -0.00492   1.92745
   A107       1.91516   0.00118   0.00021   0.01414   0.01282   1.92798
   A108       1.90286   0.00013   0.00001   0.00082   0.00074   1.90360
   A109       1.90733  -0.00007   0.00002   0.00041   0.00040   1.90772
   A110       1.97490  -0.00003  -0.00005  -0.00142  -0.00133   1.97357
   A111       1.87567  -0.00003   0.00000  -0.00020  -0.00018   1.87549
   A112       1.89357  -0.00003   0.00001  -0.00006  -0.00004   1.89352
   A113       1.90694   0.00002   0.00002   0.00050   0.00046   1.90740
   A114       1.74655   0.00047   0.00019   0.01532   0.01314   1.75969
   A115       1.64201   0.00021  -0.00015  -0.00482  -0.00416   1.63785
   A116       1.53491   0.00036   0.00002   0.01268   0.01163   1.54654
   A117       1.66181  -0.00094   0.00010  -0.00366  -0.00332   1.65849
   A118       1.53077  -0.00006  -0.00039  -0.01774  -0.01636   1.51441
   A119       1.52014   0.00026   0.00064   0.01546   0.01544   1.53557
   A120       1.52506  -0.00140  -0.00004   0.00502   0.00437   1.52943
   A121       1.69570  -0.00048   0.00040   0.00474   0.00486   1.70056
   A122       1.39091  -0.00104  -0.00072  -0.03154  -0.02908   1.36183
   A123       1.51940   0.00207   0.00000   0.00554   0.00486   1.52426
   A124       1.44668  -0.00003   0.00047   0.02521   0.02334   1.47002
   A125       1.64983   0.00086  -0.00047  -0.03008  -0.02745   1.62238
   A126       1.84936  -0.00095   0.00032   0.00409   0.00401   1.85337
   A127       1.92916   0.00039  -0.00013  -0.00122  -0.00123   1.92793
   A128       1.90841   0.00175  -0.00042  -0.00478  -0.00471   1.90370
   A129       1.86401   0.00149  -0.00011  -0.00328  -0.00306   1.86095
   A130       1.90610   0.00014   0.00006  -0.00004   0.00003   1.90613
   A131       2.00021  -0.00273   0.00030   0.00529   0.00507   2.00528
   A132       1.90292   0.00140  -0.00052  -0.00479  -0.00481   1.89811
   A133       1.91799   0.00024  -0.00015  -0.00299  -0.00289   1.91509
   A134       2.02846  -0.00010  -0.00041  -0.00791  -0.00755   2.02091
   A135       1.89389  -0.00141   0.00064   0.00462   0.00478   1.89867
   A136       1.84880  -0.00040   0.00061   0.01658   0.01554   1.86435
   A137       1.86698   0.00011  -0.00005  -0.00407  -0.00377   1.86321
   A138       2.52597  -0.00392  -0.00244  -0.12372  -0.11372   2.41225
   A139       2.12660  -0.00241   0.00024  -0.00210  -0.00165   2.12494
   A140       2.06113   0.00321   0.00003   0.01445   0.01304   2.07417
   A141       2.09456  -0.00076  -0.00029  -0.01245  -0.01150   2.08306
   A142       2.12103  -0.00014   0.00016   0.00267   0.00233   2.12336
   A143       2.06524  -0.00082  -0.00029  -0.01331  -0.01250   2.05274
   A144       2.08501   0.00092   0.00003   0.00454   0.00388   2.08889
   A145       1.93419   0.00063   0.00007   0.00322   0.00297   1.93716
   A146       1.92612   0.00042  -0.00031  -0.00471  -0.00455   1.92157
   A147       1.95636  -0.00117   0.00011  -0.00042  -0.00027   1.95610
   A148       1.88492  -0.00056   0.00016   0.00136   0.00139   1.88631
   A149       1.89076  -0.00031   0.00006   0.00014   0.00018   1.89094
   A150       1.86882   0.00100  -0.00009   0.00045   0.00031   1.86913
   A151       2.91705   0.00076   0.00023   0.00699   0.00602   2.92307
   A152       3.26669   0.00073   0.00083   0.03078   0.02858   3.29527
   A153       3.38857   0.00068   0.00004   0.01050   0.00898   3.39754
   A154       3.19672  -0.00058   0.00012   0.00902   0.00830   3.20503
   A155       3.15725   0.00041   0.00104   0.01979   0.01859   3.17585
   A156       3.30752  -0.00029  -0.00041  -0.03452  -0.03139   3.27613
   A157       3.21725  -0.00049   0.00001  -0.01070  -0.00928   3.20797
   A158       3.21909   0.00157   0.00041   0.01065   0.01004   3.22913
    D1        1.07359   0.00000  -0.00055  -0.02383  -0.02205   1.05154
    D2       -3.08749  -0.00003  -0.00049  -0.02245  -0.02071  -3.10820
    D3       -1.03676  -0.00009  -0.00042  -0.02110  -0.01942  -1.05618
    D4       -1.03418   0.00010  -0.00049  -0.02043  -0.01894  -1.05311
    D5        1.08793   0.00006  -0.00043  -0.01905  -0.01760   1.07033
    D6        3.13866   0.00000  -0.00036  -0.01769  -0.01630   3.12235
    D7       -3.12377   0.00001  -0.00052  -0.02218  -0.02045   3.13897
    D8       -1.00166  -0.00002  -0.00047  -0.02080  -0.01911  -1.02077
    D9        1.04907  -0.00008  -0.00039  -0.01944  -0.01781   1.03125
   D10       -1.20813   0.00011  -0.00018  -0.00315  -0.00289  -1.21102
   D11        0.93855  -0.00003  -0.00037  -0.01109  -0.01029   0.92826
   D12        2.98882   0.00008  -0.00042  -0.00952  -0.00888   2.97994
   D13        2.94827   0.00007  -0.00019  -0.00395  -0.00371   2.94457
   D14       -1.18823  -0.00007  -0.00038  -0.01189  -0.01110  -1.19933
   D15        0.86204   0.00004  -0.00043  -0.01032  -0.00969   0.85235
   D16        0.91077   0.00008  -0.00029  -0.00626  -0.00588   0.90489
   D17        3.05745  -0.00006  -0.00048  -0.01420  -0.01328   3.04418
   D18       -1.17546   0.00005  -0.00052  -0.01264  -0.01187  -1.18733
   D19       -0.50630  -0.00017   0.00103  -0.00294  -0.00150  -0.50779
   D20        2.64986   0.00010   0.00077  -0.01278  -0.01080   2.63906
   D21       -2.68052  -0.00012   0.00119   0.00384   0.00479  -2.67573
   D22        0.47563   0.00014   0.00094  -0.00600  -0.00451   0.47112
   D23        1.61008  -0.00033   0.00143   0.00691   0.00774   1.61782
   D24       -1.51695  -0.00006   0.00118  -0.00293  -0.00156  -1.51851
   D25       -3.02824   0.00021   0.00146   0.02678   0.02536  -3.00287
   D26        0.09785  -0.00008   0.00173   0.03724   0.03526   0.13311
   D27        3.06679   0.00012  -0.00024   0.00981   0.00852   3.07531
   D28       -0.06009   0.00039  -0.00050  -0.00017  -0.00088  -0.06098
   D29       -0.13754  -0.00016  -0.00299  -0.09620  -0.08923  -0.22677
   D30       -0.03601  -0.00030  -0.00117  -0.05624  -0.05220  -0.08821
   D31        2.23040  -0.00007  -0.00169  -0.06769  -0.06324   2.16717
   D32       -1.03215  -0.00006   0.00013   0.00279   0.00232  -1.02983
   D33        1.09019   0.00003   0.00015   0.00397   0.00346   1.09364
   D34        3.11623   0.00000   0.00016   0.00383   0.00349   3.11972
   D35       -3.12474  -0.00004   0.00008   0.00152   0.00152  -3.12323
   D36       -1.00240   0.00005   0.00010   0.00270   0.00265  -0.99975
   D37        1.02364   0.00002   0.00011   0.00256   0.00268   1.02632
   D38        1.07368  -0.00006   0.00008   0.00096   0.00094   1.07462
   D39       -3.08716   0.00004   0.00009   0.00215   0.00207  -3.08509
   D40       -1.06112   0.00000   0.00011   0.00201   0.00211  -1.05902
   D41       -0.08585   0.00000   0.00004  -0.00068  -0.00033  -0.08618
   D42        3.03195   0.00022  -0.00008   0.00494   0.00470   3.03664
   D43       -2.20626  -0.00007   0.00001  -0.00161  -0.00136  -2.20762
   D44        0.91154   0.00015  -0.00010   0.00401   0.00367   0.91521
   D45        2.04452  -0.00003  -0.00001  -0.00193  -0.00178   2.04274
   D46       -1.12087   0.00019  -0.00013   0.00370   0.00325  -1.11762
   D47        3.12550  -0.00008   0.00021   0.00173   0.00203   3.12753
   D48        0.00504   0.00003   0.00007   0.00490   0.00451   0.00955
   D49        0.00457  -0.00027   0.00031  -0.00320  -0.00237   0.00220
   D50       -3.11589  -0.00016   0.00017  -0.00003   0.00011  -3.11578
   D51       -3.12437   0.00007  -0.00018  -0.00105  -0.00137  -3.12574
   D52        0.00295  -0.00006   0.00002  -0.00111  -0.00105   0.00190
   D53       -0.00096   0.00025  -0.00027   0.00319   0.00242   0.00146
   D54        3.12636   0.00011  -0.00007   0.00313   0.00274   3.12910
   D55       -0.00660   0.00019  -0.00023   0.00205   0.00147  -0.00513
   D56       -2.97412  -0.00015  -0.00048  -0.00996  -0.00970  -2.98382
   D57        3.11587   0.00009  -0.00011  -0.00083  -0.00080   3.11508
   D58        0.14835  -0.00025  -0.00036  -0.01284  -0.01197   0.13638
   D59       -0.00317  -0.00014   0.00014  -0.00204  -0.00161  -0.00478
   D60        3.11005  -0.00012   0.00017  -0.00013   0.00021   3.11025
   D61       -3.13043   0.00000  -0.00007  -0.00199  -0.00193  -3.13236
   D62       -0.01722   0.00001  -0.00004  -0.00007  -0.00011  -0.01733
   D63        0.00590  -0.00003   0.00005   0.00002   0.00010   0.00601
   D64        2.96736   0.00005   0.00027   0.00984   0.00937   2.97672
   D65       -3.10722  -0.00005   0.00003  -0.00188  -0.00170  -3.10892
   D66       -0.14576   0.00003   0.00024   0.00794   0.00756  -0.13820
   D67       -2.11416   0.00047  -0.00045   0.01931   0.01740  -2.09676
   D68        0.95177   0.00096  -0.00046   0.03001   0.02668   0.97845
   D69        2.64529   0.00049  -0.00005   0.03575   0.03241   2.67770
   D70       -0.57380  -0.00108  -0.00046   0.02511   0.02237  -0.55143
   D71        1.23762   0.00024  -0.00073   0.00635   0.00527   1.24289
   D72       -1.97963   0.00073  -0.00074   0.01705   0.01454  -1.96509
   D73       -0.28611   0.00026  -0.00033   0.02279   0.02028  -0.26583
   D74        2.77799  -0.00131  -0.00074   0.01214   0.01023   2.78822
   D75       -1.06237   0.00006   0.00001   0.00254   0.00207  -1.06030
   D76        3.09371   0.00005  -0.00004  -0.00039  -0.00051   3.09320
   D77        1.07109  -0.00008  -0.00003  -0.00051  -0.00079   1.07030
   D78        1.04636   0.00005   0.00003   0.00312   0.00303   1.04938
   D79       -1.08074   0.00003  -0.00002   0.00019   0.00044  -1.08030
   D80       -3.10336  -0.00009  -0.00001   0.00008   0.00016  -3.10320
   D81        3.13716   0.00005   0.00001   0.00258   0.00233   3.13949
   D82        1.01006   0.00004  -0.00004  -0.00036  -0.00025   1.00981
   D83       -1.01255  -0.00009  -0.00003  -0.00047  -0.00053  -1.01308
   D84        0.16585  -0.00004  -0.00077  -0.02812  -0.02606   0.13978
   D85       -2.97800  -0.00003  -0.00107  -0.04581  -0.04226  -3.02027
   D86        2.29077  -0.00011  -0.00072  -0.02537  -0.02363   2.26714
   D87       -0.85308  -0.00010  -0.00102  -0.04307  -0.03983  -0.89291
   D88       -1.96178  -0.00004  -0.00075  -0.02638  -0.02443  -1.98621
   D89        1.17755  -0.00003  -0.00105  -0.04408  -0.04063   1.13692
   D90        3.13700   0.00024  -0.00046  -0.01222  -0.01139   3.12562
   D91       -0.01984  -0.00003  -0.00025  -0.01086  -0.01001  -0.02984
   D92       -0.00263   0.00023  -0.00020   0.00317   0.00273   0.00010
   D93        3.12372  -0.00004   0.00001   0.00453   0.00411   3.12783
   D94       -3.13913  -0.00023   0.00045   0.00780   0.00737  -3.13176
   D95        0.01846  -0.00009   0.00062   0.01706   0.01595   0.03441
   D96        0.00074  -0.00023   0.00022  -0.00568  -0.00495  -0.00421
   D97       -3.12485  -0.00008   0.00039   0.00358   0.00363  -3.12122
   D98        0.00359  -0.00016   0.00010   0.00053   0.00051   0.00411
   D99        3.03671  -0.00027   0.00001  -0.00093  -0.00082   3.03589
   D100      -3.12411   0.00009  -0.00009  -0.00072  -0.00075  -3.12486
   D101      -0.09099  -0.00002  -0.00018  -0.00218  -0.00208  -0.09308
   D102       0.00149   0.00014  -0.00017   0.00632   0.00554   0.00703
   D103      -3.10834   0.00011  -0.00008  -0.00374  -0.00336  -3.11169
   D104       3.12702   0.00000  -0.00034  -0.00299  -0.00308   3.12394
   D105       0.01719  -0.00003  -0.00025  -0.01304  -0.01197   0.00521
   D106      -0.00308   0.00001   0.00004  -0.00419  -0.00371  -0.00679
   D107      -3.02800   0.00002   0.00017  -0.00279  -0.00214  -3.03014
   D108       3.10653   0.00005  -0.00005   0.00590   0.00522   3.11175
   D109       0.08160   0.00006   0.00008   0.00731   0.00679   0.08839
   D110       0.49574  -0.00050  -0.00147  -0.10348  -0.09457   0.40118
   D111       2.02295  -0.00017  -0.00153  -0.09451  -0.08651   1.93644
   D112      -2.81177  -0.00021  -0.00106  -0.06896  -0.06317  -2.87495
   D113      -1.15943   0.00071  -0.00156  -0.10017  -0.09160  -1.25104
   D114      -2.77989  -0.00056  -0.00160  -0.10510  -0.09621  -2.87610
   D115      -1.25268  -0.00023  -0.00166  -0.09613  -0.08815  -1.34083
   D116       0.19578  -0.00027  -0.00119  -0.07058  -0.06482   0.13096
   D117       1.84812   0.00065  -0.00169  -0.10179  -0.09325   1.75487
   D118       0.07839  -0.00004   0.00150   0.06553   0.06024   0.13862
   D119      -2.21995  -0.00022   0.00238   0.08431   0.07817  -2.14178
   D120      -0.03362  -0.00010  -0.00038  -0.02056  -0.01865  -0.05227
   D121      -1.57712  -0.00046  -0.00041  -0.03309  -0.03019  -1.60731
   D122      -2.99770  -0.00036  -0.00070  -0.05317  -0.04864  -3.04634
   D123       1.62486  -0.00091  -0.00027  -0.02364  -0.02149   1.60337
   D124      -2.18956  -0.00034   0.00045  -0.00605  -0.00468  -2.19424
   D125       2.55012  -0.00070   0.00042  -0.01859  -0.01623   2.53390
   D126       1.12954  -0.00060   0.00013  -0.03867  -0.03467   1.09487
   D127      -0.53108  -0.00116   0.00056  -0.00914  -0.00752  -0.53860
   D128       0.80845   0.00018   0.00049   0.01836   0.01647   0.82492
   D129      -2.35594   0.00023   0.00051   0.02020   0.01830  -2.33764
   D130       0.08942   0.00040  -0.00029  -0.00429  -0.00413   0.08530
   D131      -3.10913   0.00024  -0.00016  -0.00277  -0.00251  -3.11164
   D132      -3.03023   0.00035  -0.00030  -0.00606  -0.00590  -3.03613
   D133       0.05440   0.00019  -0.00017  -0.00455  -0.00428   0.05012
   D134      -1.16803  -0.00002  -0.00014  -0.00280  -0.00275  -1.17077
   D135       0.87741  -0.00001  -0.00012  -0.00234  -0.00231   0.87510
   D136       3.00641  -0.00005  -0.00012  -0.00237  -0.00234   3.00407
   D137       1.95168   0.00006  -0.00013  -0.00116  -0.00109   1.95059
   D138      -2.28607   0.00007  -0.00011  -0.00070  -0.00065  -2.28672
   D139      -0.15706   0.00003  -0.00011  -0.00072  -0.00068  -0.15774
   D140      -3.11098  -0.00004   0.00050   0.00941   0.00832  -3.10267
   D141       1.42393  -0.00050   0.00029  -0.00611  -0.00486   1.41907
   D142      -1.47288   0.00023   0.00034   0.00599   0.00548  -1.46740
   D143      -0.10077  -0.00076  -0.00039  -0.02302  -0.02121  -0.12198
   D144      -0.29044   0.00112   0.00105   0.25257   0.22772  -0.06272
   D145      -1.45559   0.00009  -0.00107  -0.04064  -0.03749  -1.49308
   D146       0.58156  -0.00034  -0.00072  -0.03211  -0.02944   0.55212
   D147       2.65460  -0.00025  -0.00078  -0.03404  -0.03124   2.62336
   D148       1.74281   0.00025  -0.00120  -0.04221  -0.03916   1.70365
   D149      -2.50323  -0.00018  -0.00085  -0.03368  -0.03111  -2.53435
   D150      -0.43019  -0.00009  -0.00091  -0.03561  -0.03291  -0.46310
   D151       0.75798  -0.00064   0.00121   0.03202   0.03037   0.78835
   D152      -2.44358  -0.00029   0.00132   0.03671   0.03463  -2.40895
   D153      -1.32869  -0.00029   0.00094   0.02658   0.02502  -1.30367
   D154       1.75293   0.00006   0.00105   0.03127   0.02928   1.78221
   D155       2.90591  -0.00026   0.00099   0.02843   0.02675   2.93267
   D156      -0.29565   0.00009   0.00110   0.03312   0.03101  -0.26464
   D157       0.90931  -0.00033  -0.00161  -0.05743  -0.05303   0.85628
   D158      -2.16674  -0.00069  -0.00171  -0.06271  -0.05780  -2.22454
   D159      -0.03273  -0.00006  -0.00071  -0.02809  -0.02595  -0.05868
   D160      -2.97419   0.00015  -0.00126  -0.03216  -0.03016  -3.00435
   D161       3.04654   0.00027  -0.00060  -0.02276  -0.02113   3.02541
   D162       0.10507   0.00049  -0.00115  -0.02683  -0.02533   0.07974
   D163      -2.71732   0.00107   0.00153   0.06345   0.05835  -2.65896
   D164       0.54107   0.00065   0.00147   0.04709   0.04343   0.58450
   D165      -1.18059   0.00098   0.00103   0.04248   0.03927  -1.14131
   D166       2.04503   0.00251   0.00148   0.05550   0.05166   2.09669
   D167      -2.73639  -0.00076  -0.00325  -0.17757  -0.16305  -2.89944
   D168      -0.67202  -0.00084  -0.00366  -0.19334  -0.17772  -0.84974
   D169       1.42634   0.00027  -0.00317  -0.16735  -0.15374   1.27259
   D170       0.60359  -0.00058  -0.00378  -0.18107  -0.16673   0.43686
   D171       2.66796  -0.00066  -0.00419  -0.19684  -0.18140   2.48656
   D172      -1.51687   0.00046  -0.00369  -0.17085  -0.15743  -1.67429
   D173       2.79959   0.00155   0.00083   0.26177   0.23691   3.03650
   D174      -1.74036   0.00193   0.00101   0.27770   0.25057  -1.48980
   D175       1.16189   0.00111   0.00099   0.26596   0.24053   1.40242
   D176      -0.22407   0.00203   0.00168   0.29515   0.26763   0.04356
   D177       0.97309   0.00041  -0.00125   0.00775   0.00573   0.97882
   D178       3.04678  -0.00033  -0.00088   0.00871   0.00695   3.05374
   D179      -1.11380  -0.00006  -0.00137  -0.00487  -0.00574  -1.11954
   D180      -1.03094   0.00051  -0.00150   0.00534   0.00331  -1.02762
   D181       1.04276  -0.00023  -0.00113   0.00630   0.00453   1.04729
   D182      -3.11782   0.00004  -0.00162  -0.00728  -0.00816  -3.12599
   D183       3.13892   0.00099  -0.00168   0.00441   0.00230   3.14121
   D184      -1.07057   0.00025  -0.00131   0.00537   0.00352  -1.06706
   D185       1.05203   0.00051  -0.00180  -0.00821  -0.00918   1.04285
   D186      -3.10208  -0.00020  -0.00001  -0.05057  -0.04552   3.13558
   D187      -1.01493  -0.00021   0.00003  -0.04984  -0.04484  -1.05977
   D188       1.06637   0.00057  -0.00022  -0.05272  -0.04767   1.01870
   D189      -1.08574  -0.00029   0.00017  -0.04834  -0.04333  -1.12907
   D190       1.00141  -0.00031   0.00021  -0.04761  -0.04264   0.95876
   D191       3.08271   0.00048  -0.00003  -0.05049  -0.04548   3.03723
   D192       1.00429  -0.00009   0.00027  -0.04906  -0.04388   0.96041
   D193       3.09144  -0.00010   0.00031  -0.04834  -0.04320   3.04824
   D194      -1.11045   0.00068   0.00006  -0.05122  -0.04603  -1.15648
   D195      -2.49245   0.00098   0.00194   0.05772   0.05386  -2.43859
   D196       0.69473  -0.00013   0.00253   0.06061   0.05706   0.75179
   D197       1.67480  -0.00044   0.00241   0.05645   0.05322   1.72802
   D198      -1.42121  -0.00156   0.00300   0.05933   0.05642  -1.36478
   D199      -0.34304   0.00131   0.00142   0.04517   0.04207  -0.30097
   D200       2.84413   0.00020   0.00201   0.04805   0.04527   2.88941
   D201      -2.66744   0.00131  -0.00732  -0.24933  -0.23174  -2.89918
   D202       0.42772   0.00254  -0.00792  -0.25158  -0.23433   0.19339
   D203       0.00907   0.00097   0.00028   0.02828   0.02571   0.03478
   D204       2.98456   0.00078  -0.00053  -0.01357  -0.01273   2.97183
   D205      -3.08781  -0.00008   0.00085   0.03084   0.02859  -3.05922
   D206      -0.11232  -0.00026   0.00004  -0.01101  -0.00985  -0.12217
         Item               Value     Threshold  Converged?
 Maximum Force            0.003920     0.000450     NO 
 RMS     Force            0.000652     0.000300     NO 
 Maximum Displacement     0.825697     0.001800     NO 
 RMS     Displacement     0.200644     0.001200     NO 
 Predicted change in Energy=-1.558976D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.694988   -1.508075    0.816947
      2          6           0        6.167853   -0.355714   -0.091819
      3          6           0        5.316012    0.918015    0.069211
      4          6           0        3.893729    0.783092   -0.476558
      5          8           0        3.617894   -0.000018   -1.445374
      6          8           0        2.967472    1.538612    0.119781
      7          6           0        2.447421   -4.582617   -2.301324
      8          6           0        1.102690   -4.509162   -3.056018
      9          6           0        0.260559   -3.338333   -2.624116
     10          6           0        0.430569   -2.387534   -1.631196
     11          7           0       -0.949462   -2.989497   -3.250972
     12          6           0       -1.460536   -1.870150   -2.639016
     13          7           0       -0.644523   -1.486600   -1.648773
     14          6           0       -4.461767   -3.701882    2.157745
     15          6           0       -4.898278   -2.252796    2.457645
     16          6           0       -3.993369   -1.224811    1.832132
     17          6           0       -2.940928   -1.321693    0.933056
     18          7           0       -4.117682    0.150387    2.090674
     19          6           0       -3.163363    0.824612    1.367737
     20          7           0       -2.439791   -0.042726    0.653152
     21          1           0        4.657352   -1.784896    0.584156
     22          1           0        5.749858   -1.225356    1.878901
     23          1           0        6.317661   -2.401854    0.679095
     24          1           0        7.217470   -0.117353    0.133341
     25          1           0        6.119358   -0.676584   -1.139609
     26          1           0        5.252256    1.223538    1.122247
     27          1           0        5.783930    1.758537   -0.467738
     28          1           0        3.038424   -3.672142   -2.454355
     29          1           0        3.035313   -5.435686   -2.658352
     30          1           0        2.290750   -4.710791   -1.223394
     31          1           0        1.298193   -4.439330   -4.136787
     32          1           0        0.546222   -5.445838   -2.899385
     33          1           0        1.240683   -2.273576   -0.930593
     34          1           0       -1.366310   -3.477514   -4.033390
     35          1           0       -2.365946   -1.365119   -2.930966
     36          1           0       -4.469921   -3.904432    1.079793
     37          1           0       -3.452694   -3.897816    2.538710
     38          1           0       -5.148839   -4.409141    2.635233
     39          1           0       -4.926015   -2.101505    3.547249
     40          1           0       -5.927409   -2.105381    2.096999
     41          1           0       -2.510594   -2.201778    0.486671
     42          1           0       -4.786335    0.570055    2.723954
     43          1           0       -3.011522    1.891611    1.395193
     44          8           0        1.025162    1.026525   -1.287042
     45          1           0        1.548230    0.480999   -1.918289
     46          1           0        1.814513    1.324575   -0.573924
     47          6           0       -2.678396    2.271568   -2.254680
     48          8           0       -2.099695    1.159442   -2.063722
     49          7           0       -1.996482    3.449823   -2.147594
     50          6           0       -0.549962    3.499521   -1.913022
     51          6           0       -0.148507    3.416136   -0.429681
     52          8           0       -0.687130    2.557504    0.351590
     53          7           0        0.840632    4.256504   -0.056556
     54          1           0       -0.072028    2.630231   -2.382414
     55          1           0       -0.155143    4.411480   -2.372933
     56          1           0       -2.496366    4.320597   -2.280984
     57          1           0        1.267386    4.825440   -0.779989
     58          6           0        1.507192    4.247557    1.258932
     59          1           0        2.076199    5.174974    1.365169
     60          1           0        0.750594    4.224948    2.050184
     61          1           0        2.172871    3.378016    1.339308
     62          6           0       -4.142986    2.343884   -2.635922
     63          1           0       -4.272854    1.923730   -3.640426
     64          1           0       -4.727569    1.728880   -1.944696
     65          1           0       -4.537156    3.365079   -2.633121
     66         30           0       -0.720410    0.301955   -0.515850
     67          6           0        1.825525   -0.807209    4.498100
     68          1           0        1.982998    0.208399    4.883134
     69          1           0        2.646828   -1.417342    4.898382
     70          6           0        1.968221   -0.829812    2.949686
     71          1           0        2.952983   -0.426332    2.680060
     72          1           0        1.898432   -1.856992    2.588358
     73          8           0        0.425171   -0.455287    1.104150
     74          6           0        0.939554   -0.025631    2.181112
     75          7           0        0.605057    1.209457    2.631230
     76          1           0        1.045730    1.614658    3.445761
     77          1           0        0.031696    1.792598    2.026078
     78          6           0        0.483152   -1.347548    5.034769
     79          1           0        0.291157   -2.360777    4.663494
     80          1           0        0.502982   -1.384746    6.131003
     81          1           0       -0.362527   -0.708874    4.748874
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0951331      0.0754215      0.0703329
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4805.1670698136 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33022 LenP2D=  118916.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.66D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997292    0.064658    0.027131    0.022172 Ang=   8.43 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98226209     A.U. after   12 cycles
            NFock= 12  Conv=0.92D-08     -V/T= 1.9784
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33022 LenP2D=  118916.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000198644    0.000080383    0.000766815
      3        6           0.000181525    0.001623963   -0.000670291
      4        6           0.001346648   -0.001337935   -0.002608200
      5        8          -0.001049438    0.000912377    0.000819528
      6        8           0.001274623    0.000631437    0.000974169
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000143357    0.000216978    0.000115851
      9        6          -0.000384011    0.000015782    0.000437280
     10        6          -0.000736297    0.000034097   -0.001608901
     11        7           0.000502919   -0.000104439   -0.000311651
     12        6          -0.000884576   -0.001157921    0.000149655
     13        7           0.001241303    0.001313359    0.000338990
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000203812   -0.000119175   -0.000250622
     16        6           0.000355813   -0.000518448    0.000849979
     17        6           0.001736462    0.000542421   -0.000870657
     18        7          -0.000071091   -0.000475675   -0.000514343
     19        6           0.000037746    0.001391653    0.000155308
     20        7          -0.000114964    0.000132106   -0.001069716
     21        1          -0.000514576    0.000368326    0.000071899
     22        1           0.000023862    0.000091877    0.000115450
     23        1          -0.000033933    0.000101618    0.000029614
     24        1           0.000060863   -0.000005723    0.000061718
     25        1          -0.000251478    0.000010363    0.000006556
     26        1           0.000064889   -0.000128206    0.000341000
     27        1          -0.000416642   -0.000661574    0.000378976
     28        1           0.000048486   -0.000016043    0.000097340
     29        1           0.000062144    0.000066439    0.000014252
     30        1           0.000091727   -0.000110321   -0.000149273
     31        1          -0.000096854    0.000037139   -0.000030656
     32        1           0.000111754   -0.000020800    0.000055280
     33        1           0.000098859    0.000118033    0.000059150
     34        1          -0.000008775   -0.000002290    0.000143595
     35        1           0.000168887   -0.000014610    0.000277405
     36        1          -0.000121610    0.000028420    0.000088835
     37        1          -0.000158004   -0.000170992    0.000020286
     38        1          -0.000130582   -0.000048842   -0.000017917
     39        1          -0.000004148   -0.000112929   -0.000006287
     40        1           0.000147046    0.000182174   -0.000047952
     41        1          -0.000139921   -0.000118043   -0.000079525
     42        1           0.000153619    0.000055080    0.000048299
     43        1          -0.000091675   -0.000307964    0.000335067
     44        8           0.001495945    0.000175181    0.002286926
     45        1           0.000671740   -0.001450233   -0.000552669
     46        1          -0.002168159    0.001055345   -0.001195671
     47        6          -0.001352732    0.001570848   -0.000009810
     48        8           0.000195980   -0.002032472   -0.000683817
     49        7           0.000412041   -0.000332797   -0.000774746
     50        6           0.000239532    0.000958301    0.000114176
     51        6          -0.002702599    0.002360848    0.003341736
     52        8           0.001741970    0.001746892   -0.001811433
     53        7           0.001562360   -0.000579042    0.000697951
     54        1           0.000161836    0.000198817   -0.000909060
     55        1           0.000132938    0.000048466    0.000092616
     56        1           0.000339329    0.000105284   -0.000217505
     57        1           0.000514082    0.000771234   -0.000481660
     58        6           0.001032241   -0.001510325   -0.001510687
     59        1          -0.001350038   -0.000482096    0.000350546
     60        1           0.000228606   -0.000770003   -0.000186873
     61        1          -0.000046940    0.001175095    0.001284814
     62        6          -0.000181098    0.000170619    0.000389564
     63        1           0.000086731   -0.000042175   -0.000006675
     64        1          -0.000074741   -0.000004764   -0.000035551
     65        1           0.000059768   -0.000002523    0.000032348
     66       30          -0.002837734   -0.003264631    0.003404580
     67        6          -0.000003330   -0.001323544    0.002457711
     68        1          -0.001576077    0.002023781   -0.000778969
     69        1           0.000317651    0.000916964   -0.000766464
     70        6           0.003868857   -0.000089895   -0.006631458
     71        1          -0.000880693   -0.001588962    0.002602101
     72        1          -0.001963558   -0.001633688    0.001592156
     73        8           0.001379950   -0.007966356    0.004323588
     74        6          -0.002376600    0.007264261   -0.001988087
     75        7          -0.000656193   -0.000152903   -0.005156511
     76        1          -0.000019954   -0.001328586   -0.000004322
     77        1           0.001263254    0.004257818    0.001555495
     78        6          -0.000524682    0.000599723   -0.000744534
     79        1           0.000487213   -0.000984097    0.000172464
     80        1          -0.000067346   -0.000938282   -0.000151230
     81        1          -0.000106722   -0.000148018    0.001779338
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007966356 RMS     0.001357869

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009173512 RMS     0.001102256
 Search for a local minimum.
 Step number  23 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   22   23
 DE= -1.26D-03 DEPred=-1.56D-03 R= 8.11D-01
 TightC=F SS=  1.41D+00  RLast= 8.84D-01 DXNew= 2.5227D+00 2.6532D+00
 Trust test= 8.11D-01 RLast= 8.84D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00152   0.00208   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00261   0.00266   0.00325   0.00416   0.00439
     Eigenvalues ---    0.00547   0.00552   0.00604   0.00708   0.00766
     Eigenvalues ---    0.00806   0.00831   0.00961   0.01005   0.01065
     Eigenvalues ---    0.01208   0.01304   0.01325   0.01367   0.01384
     Eigenvalues ---    0.01489   0.01551   0.01679   0.01798   0.01825
     Eigenvalues ---    0.01830   0.01876   0.01920   0.01953   0.02021
     Eigenvalues ---    0.02111   0.02155   0.02255   0.02262   0.02272
     Eigenvalues ---    0.02374   0.02719   0.02910   0.02934   0.03104
     Eigenvalues ---    0.03425   0.03510   0.03576   0.03729   0.03878
     Eigenvalues ---    0.04006   0.04119   0.04191   0.04672   0.04690
     Eigenvalues ---    0.04885   0.05134   0.05221   0.05367   0.05387
     Eigenvalues ---    0.05393   0.05408   0.05415   0.05428   0.05461
     Eigenvalues ---    0.05519   0.05534   0.05564   0.05648   0.05866
     Eigenvalues ---    0.06731   0.06893   0.06926   0.07190   0.07426
     Eigenvalues ---    0.07476   0.07603   0.07787   0.07941   0.08153
     Eigenvalues ---    0.08263   0.08686   0.08727   0.09277   0.09372
     Eigenvalues ---    0.09430   0.09613   0.09625   0.09746   0.09920
     Eigenvalues ---    0.10139   0.10770   0.10890   0.12103   0.12577
     Eigenvalues ---    0.12682   0.12783   0.12857   0.12996   0.13168
     Eigenvalues ---    0.13309   0.13822   0.14200   0.14653   0.14894
     Eigenvalues ---    0.15521   0.15825   0.15843   0.15949   0.15976
     Eigenvalues ---    0.15983   0.15988   0.15991   0.15992   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16011   0.16011   0.16035   0.16069   0.16104
     Eigenvalues ---    0.16197   0.16255   0.16551   0.17099   0.19056
     Eigenvalues ---    0.19684   0.20464   0.21401   0.21778   0.21869
     Eigenvalues ---    0.22130   0.22261   0.22399   0.22458   0.22802
     Eigenvalues ---    0.22847   0.22871   0.23514   0.23642   0.24539
     Eigenvalues ---    0.24655   0.24767   0.24909   0.25053   0.26574
     Eigenvalues ---    0.27753   0.27817   0.28005   0.28122   0.28197
     Eigenvalues ---    0.28205   0.28962   0.29152   0.29174   0.29703
     Eigenvalues ---    0.30731   0.31482   0.31676   0.32754   0.33582
     Eigenvalues ---    0.33631   0.33654   0.33670   0.33750   0.33756
     Eigenvalues ---    0.33767   0.33858   0.33904   0.33989   0.34012
     Eigenvalues ---    0.34030   0.34035   0.34053   0.34067   0.34091
     Eigenvalues ---    0.34110   0.34130   0.34161   0.34167   0.34243
     Eigenvalues ---    0.34286   0.34289   0.34300   0.34347   0.34669
     Eigenvalues ---    0.34733   0.34870   0.35634   0.36271   0.36304
     Eigenvalues ---    0.36321   0.36352   0.36929   0.37125   0.37236
     Eigenvalues ---    0.37243   0.37299   0.37397   0.37773   0.39254
     Eigenvalues ---    0.39759   0.40657   0.42399   0.42642   0.45164
     Eigenvalues ---    0.45227   0.45473   0.45604   0.45608   0.45622
     Eigenvalues ---    0.47817   0.48744   0.48787   0.49058   0.49194
     Eigenvalues ---    0.49561   0.54887   0.55367   0.56055   0.56673
     Eigenvalues ---    0.71489   0.71622   0.75009   0.772721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.15403134D-03 EMin= 1.52138435D-03
 Quartic linear search produced a step of -0.20408.
 Iteration  1 RMS(Cart)=  0.09462695 RMS(Int)=  0.00099709
 Iteration  2 RMS(Cart)=  0.00293257 RMS(Int)=  0.00005665
 Iteration  3 RMS(Cart)=  0.00000336 RMS(Int)=  0.00005663
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00005663
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00030   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00128   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00056   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00013   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00014   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00006   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00003   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00012   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00010   0.00000   0.00000   0.00000  -2.60749
    R1        2.91373   0.00068   0.00016   0.00217   0.00233   2.91606
    R2        2.07656  -0.00057  -0.00001  -0.00131  -0.00131   2.07525
    R3        2.07929  -0.00009   0.00005  -0.00023  -0.00018   2.07911
    R4        2.07489  -0.00006  -0.00005  -0.00014  -0.00019   2.07470
    R5        2.91162   0.00093   0.00037   0.00198   0.00235   2.91397
    R6        2.07802  -0.00007   0.00002  -0.00015  -0.00013   2.07789
    R7        2.07283   0.00000  -0.00004   0.00002  -0.00002   2.07281
    R8        2.89008   0.00055   0.00024   0.00056   0.00080   2.89088
    R9        2.07551  -0.00036  -0.00011  -0.00049  -0.00060   2.07491
   R10        2.08191  -0.00018  -0.00002  -0.00048  -0.00050   2.08141
   R11        2.41112   0.00053   0.00026  -0.00031  -0.00007   2.41105
   R12        2.52431  -0.00035  -0.00040   0.00035  -0.00009   2.52422
   R13        4.11359   0.00085  -0.00580   0.01813   0.01235   4.12594
   R14        2.57472  -0.00141   0.00330  -0.00774  -0.00444   2.57028
   R15        2.91732  -0.00030  -0.00018  -0.00024  -0.00036   2.91696
   R16        2.07153  -0.00003   0.00000  -0.00001  -0.00004   2.07149
   R17        2.07079  -0.00008  -0.00006   0.00000  -0.00013   2.07066
   R18        2.07260   0.00017   0.00010   0.00014   0.00029   2.07289
   R19        2.84500  -0.00027  -0.00007  -0.00023  -0.00024   2.84476
   R20        2.07969  -0.00001   0.00000   0.00000   0.00000   2.07969
   R21        2.08003   0.00006   0.00000   0.00015   0.00015   2.08018
   R22        2.61767   0.00073   0.00005   0.00094   0.00104   2.61871
   R23        2.65827  -0.00008  -0.00009   0.00000  -0.00008   2.65818
   R24        2.65088   0.00057   0.00015   0.00091   0.00111   2.65199
   R25        2.03540  -0.00010  -0.00011  -0.00008  -0.00020   2.03520
   R26        2.59700  -0.00055  -0.00020  -0.00057  -0.00077   2.59623
   R27        1.91236   0.00011   0.00001   0.00015   0.00016   1.91252
   R28        2.53080   0.00030  -0.00006   0.00034   0.00027   2.53107
   R29        2.03535   0.00021   0.00001   0.00039   0.00041   2.03575
   R30        4.00346  -0.00043   0.00071  -0.00285  -0.00210   4.00136
   R31        2.91553   0.00023   0.00022   0.00008   0.00022   2.91575
   R32        2.07274   0.00008   0.00006   0.00004   0.00014   2.07288
   R33        2.07160   0.00016   0.00007   0.00012   0.00024   2.07185
   R34        2.07033  -0.00004  -0.00004   0.00007  -0.00003   2.07030
   R35        2.84520  -0.00012   0.00018  -0.00052  -0.00028   2.84492
   R36        2.07947  -0.00001  -0.00003   0.00001  -0.00002   2.07945
   R37        2.07948   0.00014  -0.00001   0.00028   0.00027   2.07975
   R38        2.62213  -0.00094  -0.00004  -0.00149  -0.00139   2.62074
   R39        2.65469   0.00029  -0.00001   0.00063   0.00058   2.65527
   R40        2.64915   0.00022  -0.00006   0.00021   0.00025   2.64940
   R41        2.03442   0.00012   0.00002   0.00018   0.00020   2.03461
   R42        2.59653   0.00106   0.00020   0.00167   0.00180   2.59833
   R43        1.91251   0.00010  -0.00001   0.00015   0.00015   1.91266
   R44        2.52578   0.00048   0.00000   0.00089   0.00088   2.52666
   R45        2.03731  -0.00031  -0.00012  -0.00037  -0.00049   2.03683
   R46        3.98264   0.00173   0.00147   0.01115   0.01270   3.99534
   R47        1.86085   0.00007   0.00025  -0.00038  -0.00010   1.86075
   R48        2.08765   0.00140  -0.00145   0.00371   0.00227   2.08992
   R49        3.85743  -0.00049  -0.00186   0.00007  -0.00179   3.85564
   R50        2.39644   0.00245  -0.00004   0.00123   0.00120   2.39764
   R51        2.58054   0.00031  -0.00027   0.00032   0.00010   2.58064
   R52        2.86317  -0.00001   0.00045  -0.00009   0.00036   2.86353
   R53        4.23974   0.00010   0.00474  -0.00713  -0.00238   4.23736
   R54        2.77083  -0.00075  -0.00017  -0.00084  -0.00096   2.76987
   R55        1.91406   0.00024   0.00000   0.00025   0.00025   1.91432
   R56        2.90823  -0.00156  -0.00070  -0.00279  -0.00352   2.90470
   R57        2.07389  -0.00062   0.00021  -0.00082  -0.00061   2.07328
   R58        2.06929   0.00003  -0.00005   0.00000  -0.00004   2.06925
   R59        2.41837   0.00211  -0.00027   0.00209   0.00175   2.42012
   R60        2.55206  -0.00231   0.00012  -0.00234  -0.00222   2.54984
   R61        4.56714   0.00237  -0.01723   0.04070   0.02346   4.59060
   R62        1.91708  -0.00009   0.00008  -0.00009  -0.00001   1.91707
   R63        2.78688   0.00012   0.00011   0.00142   0.00152   2.78840
   R64        2.06591   0.00020   0.00022   0.00023   0.00046   2.06637
   R65        2.06926   0.00034  -0.00098   0.00157   0.00059   2.06985
   R66        2.07499  -0.00096  -0.00011  -0.00167  -0.00178   2.07321
   R67        2.07218   0.00002  -0.00001   0.00006   0.00004   2.07222
   R68        2.06816  -0.00001   0.00003  -0.00006  -0.00003   2.06813
   R69        2.06855   0.00002   0.00002   0.00008   0.00010   2.06865
   R70        4.01324   0.00217   0.00537   0.01025   0.01562   4.02887
   R71        2.07398   0.00232   0.00055   0.00398   0.00453   2.07850
   R72        2.07614  -0.00045   0.00002  -0.00043  -0.00042   2.07573
   R73        2.93879  -0.00211  -0.00211  -0.00384  -0.00594   2.93284
   R74        2.91652   0.00004  -0.00016   0.00101   0.00085   2.91737
   R75        2.07461   0.00073  -0.00004   0.00201   0.00197   2.07658
   R76        2.06190   0.00204   0.00051   0.00394   0.00445   2.06635
   R77        2.86315   0.00217   0.00085   0.00084   0.00169   2.86484
   R78        2.39708   0.00840  -0.00016   0.00912   0.00896   2.40604
   R79        2.56331   0.00389   0.00116   0.00183   0.00299   2.56629
   R80        1.91025  -0.00053   0.00000  -0.00024  -0.00024   1.91001
   R81        1.92252   0.00404  -0.00143   0.00770   0.00627   1.92879
   R82        2.07125   0.00104   0.00021   0.00206   0.00228   2.07352
   R83        2.07311   0.00020  -0.00010   0.00059   0.00049   2.07360
   R84        2.07424   0.00029   0.00007   0.00091   0.00098   2.07522
    A1        1.93158  -0.00039   0.00031  -0.00252  -0.00220   1.92938
    A2        1.94069  -0.00006   0.00001  -0.00027  -0.00026   1.94043
    A3        1.93956  -0.00003  -0.00048   0.00040  -0.00008   1.93947
    A4        1.89260   0.00019   0.00033   0.00051   0.00084   1.89344
    A5        1.87952   0.00021  -0.00018   0.00127   0.00108   1.88061
    A6        1.87764   0.00010   0.00000   0.00076   0.00077   1.87840
    A7        1.96784   0.00068   0.00103   0.00072   0.00175   1.96959
    A8        1.91139  -0.00017  -0.00036   0.00034  -0.00002   1.91137
    A9        1.90797  -0.00020   0.00002  -0.00030  -0.00027   1.90769
   A10        1.90406  -0.00028  -0.00056  -0.00053  -0.00109   1.90297
   A11        1.89359  -0.00008  -0.00013   0.00098   0.00086   1.89445
   A12        1.87675   0.00002  -0.00006  -0.00131  -0.00137   1.87538
   A13        1.98661   0.00029   0.00057  -0.00140  -0.00081   1.98580
   A14        1.94149   0.00021   0.00030   0.00110   0.00140   1.94289
   A15        1.92298  -0.00085  -0.00157  -0.00285  -0.00443   1.91856
   A16        1.88884  -0.00018   0.00064   0.00095   0.00158   1.89042
   A17        1.86332   0.00025  -0.00037   0.00039   0.00001   1.86332
   A18        1.85430   0.00030   0.00042   0.00206   0.00248   1.85678
   A19        2.12488  -0.00073  -0.00069  -0.00163  -0.00232   2.12257
   A20        2.02155   0.00080   0.00060   0.00152   0.00209   2.02365
   A21        2.13674  -0.00007   0.00007   0.00006   0.00010   2.13684
   A22        1.80789   0.00052   0.00117   0.00043   0.00162   1.80951
   A23        1.84484  -0.00068  -0.00022  -0.00019  -0.00038   1.84446
   A24        1.94105  -0.00009  -0.00009  -0.00026  -0.00036   1.94070
   A25        1.92312  -0.00004   0.00001  -0.00047  -0.00045   1.92267
   A26        1.94077  -0.00006   0.00000  -0.00001  -0.00006   1.94071
   A27        1.88794   0.00004  -0.00009   0.00000  -0.00003   1.88792
   A28        1.88734   0.00012   0.00027   0.00053   0.00078   1.88812
   A29        1.88165   0.00004  -0.00010   0.00024   0.00015   1.88180
   A30        1.96492   0.00018   0.00027   0.00131   0.00171   1.96664
   A31        1.90537   0.00000  -0.00018  -0.00021  -0.00048   1.90488
   A32        1.90743  -0.00009   0.00009  -0.00018  -0.00008   1.90735
   A33        1.90896  -0.00004  -0.00022  -0.00030  -0.00055   1.90840
   A34        1.91579  -0.00009  -0.00001  -0.00035  -0.00039   1.91539
   A35        1.85829   0.00003   0.00004  -0.00037  -0.00031   1.85798
   A36        2.30607   0.00064   0.00080   0.00132   0.00221   2.30828
   A37        2.14859  -0.00082  -0.00077  -0.00178  -0.00262   2.14597
   A38        1.82842   0.00017  -0.00005   0.00048   0.00041   1.82882
   A39        1.91536  -0.00042   0.00005  -0.00083  -0.00078   1.91458
   A40        2.25387   0.00033   0.00010   0.00102   0.00113   2.25500
   A41        2.11371   0.00009  -0.00014  -0.00027  -0.00042   2.11329
   A42        1.90016   0.00005   0.00001  -0.00007  -0.00004   1.90012
   A43        2.18863  -0.00003   0.00002  -0.00005  -0.00004   2.18859
   A44        2.19430  -0.00002  -0.00003   0.00008   0.00004   2.19434
   A45        1.91339   0.00032   0.00020   0.00037   0.00058   1.91396
   A46        2.18198  -0.00040   0.00000  -0.00128  -0.00129   2.18069
   A47        2.18749   0.00008  -0.00020   0.00085   0.00064   2.18813
   A48        1.86743  -0.00012  -0.00021   0.00006  -0.00015   1.86728
   A49        2.16876  -0.00145   0.00181  -0.00748  -0.00565   2.16311
   A50        2.23365   0.00161  -0.00195   0.00787   0.00592   2.23957
   A51        1.94161  -0.00006   0.00000  -0.00023  -0.00023   1.94138
   A52        1.93987   0.00019  -0.00021   0.00077   0.00056   1.94043
   A53        1.92216   0.00013   0.00017   0.00068   0.00091   1.92308
   A54        1.89164  -0.00013  -0.00004  -0.00072  -0.00083   1.89082
   A55        1.88016   0.00001  -0.00005   0.00023   0.00019   1.88035
   A56        1.88644  -0.00016   0.00013  -0.00078  -0.00065   1.88579
   A57        1.97195  -0.00082  -0.00014  -0.00298  -0.00294   1.96901
   A58        1.90576   0.00017  -0.00018   0.00019  -0.00005   1.90572
   A59        1.90363   0.00034   0.00005   0.00157   0.00156   1.90519
   A60        1.90991   0.00033  -0.00024   0.00113   0.00084   1.91075
   A61        1.91183   0.00016   0.00050   0.00008   0.00054   1.91237
   A62        1.85722  -0.00014   0.00001   0.00020   0.00023   1.85746
   A63        2.31499  -0.00084  -0.00044  -0.00160  -0.00184   2.31316
   A64        2.13973   0.00104   0.00065   0.00224   0.00268   2.14241
   A65        1.82835  -0.00020  -0.00019  -0.00058  -0.00077   1.82758
   A66        1.91432   0.00087   0.00030   0.00160   0.00184   1.91617
   A67        2.25097  -0.00046  -0.00023  -0.00074  -0.00096   2.25001
   A68        2.11781  -0.00042  -0.00008  -0.00097  -0.00103   2.11678
   A69        1.89870   0.00001   0.00004   0.00021   0.00028   1.89898
   A70        2.18898   0.00001   0.00003  -0.00005  -0.00003   2.18895
   A71        2.19522  -0.00001  -0.00004  -0.00018  -0.00023   2.19499
   A72        1.91651  -0.00025   0.00003  -0.00055  -0.00046   1.91605
   A73        2.17738   0.00043   0.00013   0.00192   0.00203   2.17941
   A74        2.18905  -0.00018  -0.00021  -0.00129  -0.00152   2.18752
   A75        1.86686  -0.00044  -0.00018  -0.00068  -0.00089   1.86597
   A76        2.15508   0.00068   0.00028   0.00335   0.00395   2.15903
   A77        2.25503  -0.00022  -0.00006  -0.00233  -0.00270   2.25233
   A78        1.75557   0.00037  -0.00065   0.00134   0.00078   1.75635
   A79        2.09414   0.00011   0.00144  -0.00623  -0.00491   2.08923
   A80        2.05206  -0.00078   0.00230  -0.00287  -0.00055   2.05152
   A81        2.08081  -0.00136   0.00299  -0.00751  -0.00441   2.07640
   A82        2.11413   0.00312   0.00123   0.00628   0.00739   2.12152
   A83        2.11866  -0.00147  -0.00057  -0.00322  -0.00373   2.11493
   A84        2.05021  -0.00165  -0.00066  -0.00306  -0.00367   2.04654
   A85        2.37403  -0.00108   0.00166  -0.00243  -0.00084   2.37319
   A86        2.13463   0.00010   0.00072   0.00305   0.00364   2.13828
   A87        2.07716  -0.00020  -0.00057  -0.00214  -0.00267   2.07449
   A88        2.07010   0.00010  -0.00017  -0.00146  -0.00160   2.06850
   A89        1.99293  -0.00020  -0.00070   0.00239   0.00169   1.99462
   A90        1.91172  -0.00016  -0.00008  -0.00167  -0.00178   1.90994
   A91        1.89309   0.00039   0.00023   0.00099   0.00125   1.89434
   A92        1.82940  -0.00092  -0.00091  -0.00345  -0.00437   1.82503
   A93        1.93466   0.00067   0.00122   0.00050   0.00173   1.93639
   A94        1.89971   0.00017   0.00023   0.00106   0.00129   1.90100
   A95        2.11179  -0.00074  -0.00137   0.00257   0.00100   2.11278
   A96        2.00826   0.00290   0.00045   0.00480   0.00534   2.01360
   A97        2.16168  -0.00216   0.00087  -0.00697  -0.00601   2.15568
   A98        1.99637   0.00334   0.00413   0.00889   0.01301   2.00939
   A99        2.04886   0.00180   0.00095   0.00295   0.00389   2.05275
   A100       2.18184  -0.00279  -0.00107  -0.00544  -0.00653   2.17530
   A101       2.03685   0.00085  -0.00002   0.00079   0.00075   2.03761
   A102       1.89313   0.00053   0.00148  -0.00081   0.00065   1.89379
   A103       1.90964   0.00057  -0.00219   0.00631   0.00412   1.91376
   A104       1.92209  -0.00177  -0.00044  -0.00674  -0.00718   1.91490
   A105       1.88276   0.00075   0.00282   0.00193   0.00474   1.88749
   A106       1.92745  -0.00062   0.00100  -0.00723  -0.00625   1.92120
   A107       1.92798   0.00061  -0.00262   0.00671   0.00413   1.93211
   A108       1.90360   0.00012  -0.00015   0.00057   0.00042   1.90402
   A109       1.90772  -0.00017  -0.00008  -0.00069  -0.00077   1.90695
   A110       1.97357   0.00011   0.00027   0.00066   0.00094   1.97450
   A111       1.87549  -0.00002   0.00004  -0.00031  -0.00027   1.87521
   A112       1.89352  -0.00006   0.00001  -0.00030  -0.00029   1.89323
   A113       1.90740   0.00001  -0.00009   0.00002  -0.00007   1.90733
   A114       1.75969   0.00051  -0.00268   0.00833   0.00584   1.76553
   A115       1.63785   0.00052   0.00085   0.00308   0.00385   1.64170
   A116       1.54654   0.00102  -0.00237   0.00423   0.00184   1.54838
   A117       1.65849  -0.00129   0.00068  -0.01157  -0.01089   1.64760
   A118       1.51441  -0.00059   0.00334  -0.00896  -0.00559   1.50881
   A119       1.53557  -0.00124  -0.00315  -0.00929  -0.01265   1.52293
   A120       1.52943   0.00000  -0.00089  -0.00436  -0.00516   1.52427
   A121       1.70056   0.00005  -0.00099   0.00087  -0.00019   1.70037
   A122       1.36183   0.00019   0.00594  -0.00382   0.00214   1.36397
   A123       1.52426   0.00055  -0.00099   0.01387   0.01293   1.53718
   A124       1.47002  -0.00118  -0.00476   0.00405  -0.00082   1.46920
   A125       1.62238   0.00147   0.00560   0.00538   0.01094   1.63332
   A126       1.85337  -0.00115  -0.00082  -0.00602  -0.00684   1.84653
   A127       1.92793   0.00049   0.00025   0.00097   0.00124   1.92917
   A128       1.90370   0.00229   0.00096   0.00848   0.00945   1.91314
   A129       1.86095   0.00196   0.00063   0.00673   0.00735   1.86830
   A130       1.90613   0.00041  -0.00001  -0.00004  -0.00003   1.90610
   A131       2.00528  -0.00387  -0.00103  -0.01010  -0.01112   1.99416
   A132       1.89811   0.00193   0.00098   0.01253   0.01351   1.91162
   A133       1.91509   0.00045   0.00059   0.00498   0.00557   1.92067
   A134       2.02091  -0.00062   0.00154  -0.00013   0.00140   2.02231
   A135       1.89867  -0.00171  -0.00097  -0.01644  -0.01745   1.88122
   A136       1.86435  -0.00086  -0.00317  -0.00311  -0.00632   1.85803
   A137       1.86321   0.00062   0.00077   0.00032   0.00107   1.86428
   A138       2.41225   0.00647   0.02321  -0.00673   0.01644   2.42869
   A139       2.12494  -0.00673   0.00034  -0.01565  -0.01531   2.10963
   A140       2.07417  -0.00241  -0.00266  -0.00443  -0.00710   2.06707
   A141       2.08306   0.00917   0.00235   0.02027   0.02261   2.10567
   A142       2.12336  -0.00268  -0.00048  -0.01267  -0.01338   2.10998
   A143       2.05274   0.00321   0.00255   0.00508   0.00739   2.06013
   A144       2.08889  -0.00063  -0.00079  -0.00172  -0.00276   2.08613
   A145       1.93716   0.00040  -0.00061  -0.00107  -0.00169   1.93547
   A146       1.92157   0.00080   0.00093   0.00576   0.00669   1.92825
   A147       1.95610  -0.00128   0.00005  -0.00406  -0.00403   1.95207
   A148       1.88631  -0.00064  -0.00028  -0.00290  -0.00318   1.88314
   A149       1.89094  -0.00018  -0.00004  -0.00567  -0.00573   1.88521
   A150       1.86913   0.00092  -0.00006   0.00810   0.00803   1.87716
   A151       2.92307   0.00131  -0.00123   0.00671   0.00558   2.92865
   A152       3.29527  -0.00073  -0.00583  -0.00096  -0.00681   3.28846
   A153       3.39754   0.00103  -0.00183   0.01141   0.00969   3.40723
   A154       3.20503  -0.00027  -0.00169  -0.00735  -0.00905   3.19598
   A155       3.17585  -0.00036  -0.00379  -0.01483  -0.01859   3.15726
   A156       3.27613   0.00020   0.00641  -0.00687  -0.00048   3.27565
   A157       3.20797  -0.00031   0.00189  -0.00752  -0.00568   3.20229
   A158       3.22913   0.00061  -0.00205   0.01457   0.01246   3.24159
    D1        1.05154   0.00008   0.00450  -0.00066   0.00384   1.05538
    D2       -3.10820   0.00006   0.00423  -0.00061   0.00362  -3.10459
    D3       -1.05618  -0.00013   0.00396  -0.00218   0.00179  -1.05439
    D4       -1.05311   0.00013   0.00386   0.00057   0.00444  -1.04867
    D5        1.07033   0.00012   0.00359   0.00062   0.00421   1.07455
    D6        3.12235  -0.00007   0.00333  -0.00094   0.00239   3.12474
    D7        3.13897   0.00007   0.00417  -0.00047   0.00370  -3.14052
    D8       -1.02077   0.00005   0.00390  -0.00042   0.00347  -1.01730
    D9        1.03125  -0.00014   0.00364  -0.00198   0.00164   1.03290
   D10       -1.21102  -0.00008   0.00059   0.00763   0.00821  -1.20281
   D11        0.92826   0.00006   0.00210   0.00869   0.01078   0.93905
   D12        2.97994   0.00002   0.00181   0.01012   0.01192   2.99186
   D13        2.94457  -0.00012   0.00076   0.00709   0.00784   2.95241
   D14       -1.19933   0.00002   0.00227   0.00815   0.01042  -1.18892
   D15        0.85235  -0.00002   0.00198   0.00958   0.01155   0.86390
   D16        0.90489   0.00005   0.00120   0.00840   0.00960   0.91449
   D17        3.04418   0.00019   0.00271   0.00946   0.01217   3.05634
   D18       -1.18733   0.00015   0.00242   0.01089   0.01331  -1.17402
   D19       -0.50779   0.00001   0.00031  -0.00172  -0.00143  -0.50923
   D20        2.63906   0.00080   0.00220   0.00820   0.01042   2.64948
   D21       -2.67573  -0.00033  -0.00098  -0.00289  -0.00388  -2.67961
   D22        0.47112   0.00047   0.00092   0.00703   0.00797   0.47909
   D23        1.61782  -0.00071  -0.00158  -0.00591  -0.00751   1.61031
   D24       -1.51851   0.00009   0.00032   0.00401   0.00434  -1.51417
   D25       -3.00287   0.00024  -0.00518  -0.00407  -0.00926  -3.01213
   D26        0.13311  -0.00061  -0.00720  -0.01464  -0.02188   0.11123
   D27        3.07531  -0.00040  -0.00174  -0.00301  -0.00474   3.07058
   D28       -0.06098   0.00041   0.00018   0.00699   0.00723  -0.05375
   D29       -0.22677   0.00078   0.01821   0.01066   0.02880  -0.19797
   D30       -0.08821  -0.00005   0.01065  -0.00510   0.00568  -0.08253
   D31        2.16717   0.00031   0.01291  -0.01567  -0.00264   2.16452
   D32       -1.02983  -0.00006  -0.00047   0.00197   0.00157  -1.02826
   D33        1.09364   0.00001  -0.00071   0.00231   0.00166   1.09531
   D34        3.11972   0.00000  -0.00071   0.00166   0.00097   3.12069
   D35       -3.12323  -0.00003  -0.00031   0.00245   0.00212  -3.12110
   D36       -0.99975   0.00005  -0.00054   0.00279   0.00222  -0.99753
   D37        1.02632   0.00003  -0.00055   0.00214   0.00153   1.02785
   D38        1.07462  -0.00001  -0.00019   0.00246   0.00228   1.07690
   D39       -3.08509   0.00006  -0.00042   0.00280   0.00237  -3.08272
   D40       -1.05902   0.00005  -0.00043   0.00215   0.00168  -1.05734
   D41       -0.08618   0.00015   0.00007   0.00587   0.00588  -0.08030
   D42        3.03664   0.00030  -0.00096   0.00719   0.00615   3.04279
   D43       -2.20762   0.00005   0.00028   0.00548   0.00574  -2.20187
   D44        0.91521   0.00020  -0.00075   0.00679   0.00601   0.92122
   D45        2.04274   0.00008   0.00036   0.00630   0.00667   2.04940
   D46       -1.11762   0.00024  -0.00066   0.00761   0.00693  -1.11069
   D47        3.12753   0.00003  -0.00041  -0.00204  -0.00252   3.12501
   D48        0.00955   0.00004  -0.00092   0.00186   0.00093   0.01048
   D49        0.00220  -0.00010   0.00048  -0.00316  -0.00272  -0.00052
   D50       -3.11578  -0.00009  -0.00002   0.00074   0.00073  -3.11506
   D51       -3.12574  -0.00008   0.00028   0.00127   0.00161  -3.12412
   D52        0.00190  -0.00012   0.00021  -0.00184  -0.00160   0.00030
   D53        0.00146   0.00005  -0.00049   0.00229   0.00184   0.00331
   D54        3.12910   0.00001  -0.00056  -0.00082  -0.00137   3.12773
   D55       -0.00513   0.00011  -0.00030   0.00290   0.00264  -0.00249
   D56       -2.98382  -0.00027   0.00198  -0.00080   0.00124  -2.98258
   D57        3.11508   0.00010   0.00016  -0.00061  -0.00046   3.11462
   D58        0.13638  -0.00027   0.00244  -0.00431  -0.00185   0.13453
   D59       -0.00478   0.00001   0.00033  -0.00058  -0.00027  -0.00505
   D60        3.11025  -0.00007  -0.00004  -0.00275  -0.00283   3.10742
   D61       -3.13236   0.00006   0.00039   0.00254   0.00296  -3.12940
   D62       -0.01733  -0.00002   0.00002   0.00037   0.00039  -0.01693
   D63        0.00601  -0.00007  -0.00002  -0.00139  -0.00142   0.00459
   D64        2.97672  -0.00007  -0.00191   0.00056  -0.00141   2.97532
   D65       -3.10892   0.00002   0.00035   0.00084   0.00120  -3.10772
   D66       -0.13820   0.00002  -0.00154   0.00279   0.00120  -0.13700
   D67       -2.09676   0.00019  -0.00355   0.01871   0.01507  -2.08169
   D68        0.97845   0.00050  -0.00544   0.02623   0.02075   0.99920
   D69        2.67770   0.00060  -0.00662   0.02733   0.02062   2.69832
   D70       -0.55143  -0.00001  -0.00457   0.01276   0.00816  -0.54327
   D71        1.24289  -0.00001  -0.00107   0.01542   0.01430   1.25719
   D72       -1.96509   0.00030  -0.00297   0.02294   0.01998  -1.94511
   D73       -0.26583   0.00040  -0.00414   0.02404   0.01985  -0.24598
   D74        2.78822  -0.00021  -0.00209   0.00947   0.00739   2.79561
   D75       -1.06030   0.00008  -0.00042   0.00079   0.00041  -1.05989
   D76        3.09320   0.00009   0.00010   0.00123   0.00136   3.09455
   D77        1.07030  -0.00003   0.00016   0.00001   0.00024   1.07054
   D78        1.04938   0.00001  -0.00062   0.00024  -0.00042   1.04897
   D79       -1.08030   0.00002  -0.00009   0.00068   0.00053  -1.07978
   D80       -3.10320  -0.00010  -0.00003  -0.00054  -0.00059  -3.10379
   D81        3.13949   0.00002  -0.00048   0.00021  -0.00027   3.13922
   D82        1.00981   0.00003   0.00005   0.00064   0.00067   1.01048
   D83       -1.01308  -0.00009   0.00011  -0.00057  -0.00045  -1.01353
   D84        0.13978  -0.00013   0.00532  -0.01344  -0.00812   0.13167
   D85       -3.02027   0.00002   0.00863  -0.00877  -0.00015  -3.02041
   D86        2.26714  -0.00023   0.00482  -0.01441  -0.00957   2.25757
   D87       -0.89291  -0.00008   0.00813  -0.00974  -0.00160  -0.89451
   D88       -1.98621  -0.00012   0.00499  -0.01348  -0.00851  -1.99472
   D89        1.13692   0.00003   0.00829  -0.00881  -0.00054   1.13639
   D90        3.12562   0.00019   0.00232   0.00892   0.01122   3.13683
   D91       -0.02984   0.00002   0.00204  -0.00021   0.00182  -0.02802
   D92        0.00010   0.00004  -0.00056   0.00483   0.00426   0.00436
   D93        3.12783  -0.00012  -0.00084  -0.00430  -0.00514   3.12269
   D94       -3.13176  -0.00004  -0.00150  -0.00740  -0.00890  -3.14065
   D95        0.03441  -0.00018  -0.00325  -0.00652  -0.00978   0.02463
   D96       -0.00421   0.00006   0.00101  -0.00387  -0.00284  -0.00705
   D97       -3.12122  -0.00007  -0.00074  -0.00299  -0.00373  -3.12495
   D98        0.00411  -0.00014  -0.00010  -0.00406  -0.00415  -0.00005
   D99        3.03589   0.00000   0.00017  -0.00132  -0.00115   3.03474
   D100      -3.12486   0.00001   0.00015   0.00425   0.00440  -3.12046
   D101      -0.09308   0.00015   0.00042   0.00699   0.00740  -0.08568
   D102       0.00703  -0.00016  -0.00113   0.00150   0.00036   0.00740
   D103      -3.11169  -0.00014   0.00068  -0.00234  -0.00167  -3.11337
   D104       3.12394  -0.00002   0.00063   0.00062   0.00126   3.12520
   D105       0.00521  -0.00001   0.00244  -0.00322  -0.00078   0.00444
   D106      -0.00679   0.00018   0.00076   0.00153   0.00228  -0.00451
   D107      -3.03014  -0.00004   0.00044  -0.00191  -0.00151  -3.03165
   D108       3.11175   0.00018  -0.00107   0.00545   0.00439   3.11614
   D109       0.08839  -0.00004  -0.00139   0.00201   0.00060   0.08899
   D110       0.40118  -0.00059   0.01930  -0.02483  -0.00555   0.39563
   D111       1.93644   0.00030   0.01765  -0.02278  -0.00515   1.93129
   D112      -2.87495  -0.00079   0.01289  -0.01796  -0.00507  -2.88002
   D113      -1.25104   0.00073   0.01869  -0.01201   0.00671  -1.24433
   D114      -2.87610  -0.00042   0.01964  -0.02121  -0.00158  -2.87768
   D115      -1.34083   0.00048   0.01799  -0.01916  -0.00118  -1.34202
   D116       0.13096  -0.00062   0.01323  -0.01434  -0.00110   0.12986
   D117       1.75487   0.00091   0.01903  -0.00838   0.01068   1.76555
   D118       0.13862  -0.00028  -0.01229   0.00504  -0.00717   0.13145
   D119      -2.14178   0.00036  -0.01595   0.01237  -0.00352  -2.14530
   D120      -0.05227  -0.00012   0.00381  -0.01750  -0.01374  -0.06601
   D121      -1.60731  -0.00122   0.00616  -0.02222  -0.01609  -1.62340
   D122      -3.04634  -0.00002   0.00993  -0.02560  -0.01563  -3.06197
   D123       1.60337  -0.00140   0.00439  -0.02835  -0.02394   1.57943
   D124      -2.19424   0.00000   0.00096  -0.01042  -0.00953  -2.20378
   D125       2.53390  -0.00110   0.00331  -0.01515  -0.01188   2.52202
   D126       1.09487   0.00010   0.00708  -0.01853  -0.01142   1.08345
   D127      -0.53860  -0.00128   0.00153  -0.02128  -0.01973  -0.55834
   D128       0.82492  -0.00067  -0.00336   0.00738   0.00418   0.82909
   D129      -2.33764  -0.00028  -0.00374   0.00733   0.00373  -2.33391
   D130       0.08530   0.00095   0.00084   0.02028   0.02116   0.10646
   D131      -3.11164   0.00091   0.00051   0.00854   0.00907  -3.10257
   D132      -3.03613   0.00057   0.00120   0.02034   0.02160  -3.01452
   D133       0.05012   0.00053   0.00087   0.00859   0.00951   0.05963
   D134      -1.17077  -0.00015   0.00056   0.00219   0.00276  -1.16801
   D135       0.87510  -0.00020   0.00047   0.00175   0.00224   0.87733
   D136       3.00407  -0.00023   0.00048   0.00173   0.00222   3.00630
   D137       1.95059   0.00029   0.00022   0.00225   0.00246   1.95305
   D138      -2.28672   0.00024   0.00013   0.00181   0.00193  -2.28479
   D139      -0.15774   0.00021   0.00014   0.00179   0.00192  -0.15582
   D140      -3.10267  -0.00085  -0.00170  -0.02995  -0.03152  -3.13419
   D141       1.41907  -0.00132   0.00099  -0.03835  -0.03745   1.38162
   D142      -1.46740  -0.00019  -0.00112  -0.02631  -0.02740  -1.49480
   D143      -0.12198  -0.00019   0.00433  -0.02968  -0.02532  -0.14730
   D144      -0.06272  -0.00007  -0.04647   0.04830   0.00216  -0.06056
   D145      -1.49308   0.00108   0.00765  -0.01074  -0.00307  -1.49614
   D146       0.55212  -0.00031   0.00601  -0.01474  -0.00875   0.54336
   D147       2.62336   0.00004   0.00638  -0.01384  -0.00749   2.61587
   D148       1.70365   0.00113   0.00799   0.00098   0.00902   1.71267
   D149      -2.53435  -0.00026   0.00635  -0.00302   0.00334  -2.53101
   D150      -0.46310   0.00009   0.00672  -0.00213   0.00460  -0.45850
   D151       0.78835  -0.00105  -0.00620  -0.01414  -0.02043   0.76793
   D152      -2.40895  -0.00104  -0.00707  -0.00680  -0.01393  -2.42288
   D153      -1.30367  -0.00013  -0.00511  -0.01112  -0.01626  -1.31993
   D154       1.78221  -0.00012  -0.00598  -0.00379  -0.00976   1.77244
   D155       2.93267  -0.00015  -0.00546  -0.01066  -0.01615   2.91651
   D156      -0.26464  -0.00014  -0.00633  -0.00333  -0.00966  -0.27430
   D157       0.85628   0.00069   0.01082  -0.00639   0.00435   0.86063
   D158      -2.22454   0.00050   0.01180  -0.01482  -0.00308  -2.22762
   D159      -0.05868   0.00141   0.00530   0.01546   0.02075  -0.03792
   D160      -3.00435   0.00214   0.00615   0.02582   0.03198  -2.97237
   D161       3.02541   0.00148   0.00431   0.02339   0.02769   3.05310
   D162       0.07974   0.00221   0.00517   0.03374   0.03892   0.11865
   D163      -2.65896   0.00090  -0.01191   0.03304   0.02120  -2.63776
   D164       0.58450   0.00076  -0.00886   0.02531   0.01656   0.60106
   D165      -1.14131   0.00047  -0.00801   0.02483   0.01687  -1.12445
   D166       2.09669   0.00101  -0.01054   0.03811   0.02761   2.12430
   D167      -2.89944  -0.00116   0.03328  -0.06021  -0.02693  -2.92637
   D168      -0.84974   0.00035   0.03627  -0.05483  -0.01853  -0.86827
   D169       1.27259   0.00034   0.03138  -0.04672  -0.01536   1.25724
   D170       0.43686  -0.00054   0.03403  -0.05014  -0.01612   0.42075
   D171       2.48656   0.00098   0.03702  -0.04476  -0.00772   2.47884
   D172      -1.67429   0.00096   0.03213  -0.03665  -0.00455  -1.67884
   D173       3.03650  -0.00007  -0.04835   0.07999   0.03144   3.06794
   D174      -1.48980   0.00047  -0.05114   0.08830   0.03722  -1.45257
   D175       1.40242  -0.00069  -0.04909   0.07525   0.02616   1.42858
   D176       0.04356  -0.00084  -0.05462   0.07852   0.02373   0.06729
   D177       0.97882   0.00022  -0.00117   0.03188   0.03072   1.00954
   D178       3.05374  -0.00044  -0.00142   0.02233   0.02091   3.07465
   D179      -1.11954   0.00029   0.00117   0.02653   0.02769  -1.09185
   D180      -1.02762   0.00025  -0.00068   0.03479   0.03412  -0.99351
   D181       1.04729  -0.00042  -0.00092   0.02524   0.02431   1.07160
   D182      -3.12599   0.00032   0.00167   0.02944   0.03109  -3.09490
   D183       3.14121   0.00074  -0.00047   0.03634   0.03589  -3.10608
   D184      -1.06706   0.00008  -0.00072   0.02679   0.02608  -1.04098
   D185       1.04285   0.00082   0.00187   0.03098   0.03286   1.07571
   D186       3.13558  -0.00029   0.00929   0.01207   0.02136  -3.12624
   D187      -1.05977  -0.00032   0.00915   0.01152   0.02066  -1.03911
   D188       1.01870   0.00055   0.00973   0.02293   0.03265   1.05135
   D189      -1.12907  -0.00017   0.00884   0.00956   0.01840  -1.11067
   D190       0.95876  -0.00020   0.00870   0.00900   0.01770   0.97646
   D191       3.03723   0.00067   0.00928   0.02041   0.02968   3.06692
   D192       0.96041   0.00008   0.00896   0.01146   0.02044   0.98085
   D193       3.04824   0.00005   0.00882   0.01091   0.01974   3.06797
   D194      -1.15648   0.00092   0.00939   0.02232   0.03172  -1.12475
   D195      -2.43859   0.00076  -0.01099   0.01362   0.00260  -2.43599
   D196       0.75179  -0.00032  -0.01165   0.00847  -0.00316   0.74863
   D197       1.72802  -0.00067  -0.01086  -0.00007  -0.01094   1.71709
   D198      -1.36478  -0.00176  -0.01152  -0.00523  -0.01670  -1.38148
   D199      -0.30097   0.00142  -0.00859   0.02022   0.01159  -0.28938
   D200       2.88941   0.00033  -0.00924   0.01507   0.00583   2.89524
   D201      -2.89918  -0.00096   0.04729  -0.06862  -0.02134  -2.92052
   D202       0.19339  -0.00018   0.04782  -0.06412  -0.01629   0.17710
   D203       0.03478  -0.00021  -0.00525  -0.01541  -0.02065   0.01413
   D204       2.97183  -0.00080   0.00260  -0.06722  -0.06457   2.90726
   D205      -3.05922  -0.00083  -0.00583  -0.01943  -0.02532  -3.08454
   D206      -0.12217  -0.00142   0.00201  -0.07125  -0.06924  -0.19141
         Item               Value     Threshold  Converged?
 Maximum Force            0.009174     0.000450     NO 
 RMS     Force            0.001111     0.000300     NO 
 Maximum Displacement     0.665840     0.001800     NO 
 RMS     Displacement     0.095901     0.001200     NO 
 Predicted change in Energy=-1.246916D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.714361   -1.447624    0.732481
      2          6           0        6.179222   -0.216349   -0.073162
      3          6           0        5.298723    1.025891    0.170445
      4          6           0        3.885882    0.902581   -0.403075
      5          8           0        3.641572    0.188198   -1.431578
      6          8           0        2.936938    1.601729    0.225380
      7          6           0        2.523246   -4.404143   -2.553685
      8          6           0        1.191889   -4.285998   -3.325827
      9          6           0        0.332594   -3.153221   -2.831253
     10          6           0        0.476722   -2.266075   -1.776486
     11          7           0       -0.871303   -2.777561   -3.454288
     12          6           0       -1.403207   -1.703830   -2.782211
     13          7           0       -0.606998   -1.374662   -1.756708
     14          6           0       -4.413645   -3.854732    1.915494
     15          6           0       -4.864576   -2.433216    2.311273
     16          6           0       -3.975267   -1.359376    1.743451
     17          6           0       -2.925686   -1.393199    0.837611
     18          7           0       -4.107476   -0.003084    2.085971
     19          6           0       -3.156971    0.720615    1.405267
     20          7           0       -2.428927   -0.097419    0.638141
     21          1           0        4.689098   -1.725700    0.454092
     22          1           0        5.740128   -1.247783    1.814089
     23          1           0        6.360391   -2.313976    0.539023
     24          1           0        7.219248    0.023979    0.190741
     25          1           0        6.158094   -0.454419   -1.143690
     26          1           0        5.217626    1.253905    1.241439
     27          1           0        5.757099    1.909268   -0.301461
     28          1           0        3.109732   -3.481318   -2.631484
     29          1           0        3.123698   -5.225865   -2.959756
     30          1           0        2.348194   -4.609829   -1.490529
     31          1           0        1.406682   -4.140536   -4.395342
     32          1           0        0.639349   -5.234623   -3.244974
     33          1           0        1.274250   -2.187815   -1.056961
     34          1           0       -1.269681   -3.218165   -4.273700
     35          1           0       -2.308346   -1.189426   -3.059035
     36          1           0       -4.428951   -3.987654    0.826763
     37          1           0       -3.398623   -4.062512    2.274090
     38          1           0       -5.087175   -4.600286    2.352240
     39          1           0       -4.883178   -2.352021    3.408515
     40          1           0       -5.898684   -2.274153    1.969894
     41          1           0       -2.488562   -2.242227    0.340322
     42          1           0       -4.778756    0.373116    2.743449
     43          1           0       -3.010925    1.784679    1.495727
     44          8           0        1.020626    1.142532   -1.234110
     45          1           0        1.555847    0.641398   -1.891354
     46          1           0        1.802087    1.416792   -0.501168
     47          6           0       -2.724348    2.373307   -2.097038
     48          8           0       -2.106191    1.269949   -1.995647
     49          7           0       -2.094504    3.567049   -1.889234
     50          6           0       -0.649197    3.667022   -1.666702
     51          6           0       -0.220053    3.473763   -0.203428
     52          8           0       -0.719708    2.537484    0.513406
     53          7           0        0.744435    4.311113    0.231620
     54          1           0       -0.139439    2.863124   -2.212227
     55          1           0       -0.303601    4.632045   -2.051818
     56          1           0       -2.635162    4.421753   -1.947224
     57          1           0        1.131279    4.969982   -0.435758
     58          6           0        1.450884    4.179240    1.520344
     59          1           0        2.008448    5.101290    1.706443
     60          1           0        0.722440    4.052108    2.328383
     61          1           0        2.138251    3.325124    1.479913
     62          6           0       -4.189295    2.419275   -2.481731
     63          1           0       -4.299061    2.076485   -3.517549
     64          1           0       -4.751310    1.727988   -1.846127
     65          1           0       -4.624211    3.420505   -2.399762
     66         30           0       -0.708529    0.335328   -0.512067
     67          6           0        1.790978   -1.245813    4.411297
     68          1           0        1.919702   -0.272436    4.907017
     69          1           0        2.621305   -1.872835    4.763354
     70          6           0        1.951215   -1.099496    2.874547
     71          1           0        2.939565   -0.676545    2.646912
     72          1           0        1.889610   -2.080830    2.396154
     73          8           0        0.439166   -0.537177    1.058566
     74          6           0        0.934658   -0.210914    2.185123
     75          7           0        0.601737    0.967293    2.772680
     76          1           0        1.029744    1.252477    3.642775
     77          1           0        0.086429    1.651474    2.217594
     78          6           0        0.453826   -1.879096    4.852110
     79          1           0        0.311232   -2.859826    4.381135
     80          1           0        0.436753   -2.021780    5.939963
     81          1           0       -0.404459   -1.247236    4.587439
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0948484      0.0755502      0.0700917
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4798.6263149588 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33001 LenP2D=  118807.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999318   -0.036151    0.001714   -0.007321 Ang=  -4.23 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98364075     A.U. after   11 cycles
            NFock= 11  Conv=0.66D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33001 LenP2D=  118807.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000018375   -0.000086271    0.000242654
      3        6           0.000131161    0.000553540   -0.000489183
      4        6           0.000617767   -0.000584525   -0.001059568
      5        8          -0.000771069    0.000523916    0.000045068
      6        8           0.000861018    0.000552753    0.000794118
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000125566    0.000038619    0.000107687
      9        6          -0.000321087    0.000072866    0.000031688
     10        6          -0.000402545   -0.000049881   -0.000630068
     11        7           0.000242622   -0.000032047   -0.000263904
     12        6          -0.000643021   -0.000565343    0.000138465
     13        7           0.001067720    0.000739708    0.000068027
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000103855   -0.000068796   -0.000019742
     16        6           0.000474819    0.000070847    0.000603827
     17        6           0.000273677    0.000180833   -0.000693839
     18        7          -0.000254163   -0.000145079   -0.000438013
     19        6           0.000170624    0.000508214    0.000274291
     20        7           0.000153706    0.000412003   -0.000828727
     21        1          -0.000091027    0.000119210    0.000072697
     22        1          -0.000035768    0.000080886    0.000028598
     23        1          -0.000051247    0.000078236    0.000014719
     24        1          -0.000007631    0.000032433   -0.000046595
     25        1          -0.000023853    0.000042049   -0.000025168
     26        1           0.000038449   -0.000116669    0.000151624
     27        1          -0.000217795   -0.000326438    0.000261427
     28        1          -0.000014927   -0.000007733    0.000078874
     29        1           0.000015592    0.000057499    0.000002342
     30        1           0.000080822   -0.000041012   -0.000071762
     31        1          -0.000101313    0.000057003   -0.000020619
     32        1           0.000066096    0.000002257    0.000051485
     33        1           0.000118538    0.000062378   -0.000007490
     34        1          -0.000028394   -0.000005741    0.000032636
     35        1           0.000076745   -0.000004389   -0.000009127
     36        1          -0.000046945    0.000005132    0.000043418
     37        1          -0.000072376   -0.000052247   -0.000035924
     38        1          -0.000062215   -0.000022855   -0.000009502
     39        1          -0.000018858   -0.000040135    0.000013821
     40        1           0.000048326    0.000015288   -0.000101146
     41        1           0.000001602   -0.000123426    0.000046695
     42        1           0.000034756    0.000069168    0.000055574
     43        1          -0.000134451   -0.000144318    0.000079669
     44        8           0.001868062    0.000679643    0.001696986
     45        1           0.000784510   -0.000995682   -0.000234452
     46        1          -0.001174168    0.000663481   -0.001358139
     47        6          -0.000552910    0.000533728    0.000020522
     48        8          -0.000192768   -0.000282249   -0.000189957
     49        7          -0.000054897   -0.000681854   -0.000262566
     50        6          -0.000319175    0.000086421   -0.000491214
     51        6          -0.000010403    0.000953491    0.000366219
     52        8          -0.000004466    0.001032510   -0.001273593
     53        7          -0.000005633    0.000356904    0.000839236
     54        1          -0.000069078   -0.000377572   -0.000178375
     55        1           0.000071947    0.000007765    0.000179375
     56        1           0.000182355   -0.000012914   -0.000088334
     57        1           0.000368589    0.000530597   -0.000408091
     58        6           0.000709050   -0.000707441   -0.001008351
     59        1          -0.000653916   -0.000225274    0.000227135
     60        1          -0.000046337   -0.000478757    0.000254141
     61        1          -0.000323196   -0.000010069    0.000226470
     62        6           0.000180087    0.000093798    0.000042609
     63        1          -0.000035421   -0.000007905   -0.000020584
     64        1           0.000014902   -0.000021717   -0.000019943
     65        1           0.000036615   -0.000006837    0.000033743
     66       30          -0.002606423   -0.002063010    0.002392967
     67        6          -0.000531718   -0.000984009    0.001413375
     68        1          -0.000618504    0.000725289   -0.000591767
     69        1           0.000204424    0.000500015   -0.000430150
     70        6           0.001997539   -0.001549488   -0.004064706
     71        1          -0.000656981   -0.000827236    0.001071647
     72        1          -0.000850759   -0.000483807    0.000463393
     73        8          -0.000216825   -0.001554317   -0.000756160
     74        6          -0.000468872    0.002156558    0.002037926
     75        7           0.000275289    0.001855554    0.001326369
     76        1          -0.000125575   -0.000287115    0.000174739
     77        1           0.001718159    0.000326733   -0.000502801
     78        6          -0.000216558    0.000514768   -0.000294287
     79        1           0.000058940   -0.000427661    0.000064531
     80        1          -0.000012908   -0.000293066    0.000184765
     81        1          -0.000244958   -0.000044926    0.000778465
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004064706 RMS     0.000654242

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004982361 RMS     0.000542832
 Search for a local minimum.
 Step number  24 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   23   24
 DE= -1.38D-03 DEPred=-1.25D-03 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 2.38D-01 DXNew= 4.2426D+00 7.1278D-01
 Trust test= 1.11D+00 RLast= 2.38D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00151   0.00209   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00259   0.00262   0.00325   0.00411   0.00434
     Eigenvalues ---    0.00547   0.00552   0.00605   0.00709   0.00762
     Eigenvalues ---    0.00791   0.00883   0.00979   0.01014   0.01190
     Eigenvalues ---    0.01235   0.01308   0.01326   0.01365   0.01379
     Eigenvalues ---    0.01493   0.01553   0.01675   0.01799   0.01822
     Eigenvalues ---    0.01832   0.01882   0.01920   0.01953   0.02017
     Eigenvalues ---    0.02112   0.02159   0.02255   0.02260   0.02273
     Eigenvalues ---    0.02375   0.02622   0.02741   0.02955   0.03068
     Eigenvalues ---    0.03430   0.03502   0.03520   0.03692   0.03893
     Eigenvalues ---    0.04025   0.04113   0.04183   0.04611   0.04685
     Eigenvalues ---    0.04850   0.05099   0.05150   0.05368   0.05386
     Eigenvalues ---    0.05395   0.05411   0.05418   0.05429   0.05474
     Eigenvalues ---    0.05517   0.05524   0.05529   0.05634   0.05749
     Eigenvalues ---    0.06681   0.06792   0.06919   0.07175   0.07461
     Eigenvalues ---    0.07477   0.07547   0.07667   0.07951   0.08162
     Eigenvalues ---    0.08284   0.08621   0.08744   0.09258   0.09385
     Eigenvalues ---    0.09402   0.09553   0.09671   0.09687   0.09904
     Eigenvalues ---    0.10148   0.10675   0.10850   0.12102   0.12417
     Eigenvalues ---    0.12650   0.12754   0.12843   0.13004   0.13115
     Eigenvalues ---    0.13303   0.13600   0.14104   0.14730   0.14895
     Eigenvalues ---    0.15562   0.15718   0.15815   0.15923   0.15957
     Eigenvalues ---    0.15973   0.15987   0.15989   0.15993   0.15994
     Eigenvalues ---    0.15995   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16013   0.16019   0.16035   0.16099
     Eigenvalues ---    0.16121   0.16206   0.16506   0.17019   0.19231
     Eigenvalues ---    0.19930   0.20473   0.21272   0.21782   0.21874
     Eigenvalues ---    0.22170   0.22269   0.22407   0.22425   0.22776
     Eigenvalues ---    0.22863   0.22944   0.23507   0.23632   0.24136
     Eigenvalues ---    0.24552   0.24813   0.24949   0.25017   0.26212
     Eigenvalues ---    0.27696   0.27825   0.27978   0.28121   0.28200
     Eigenvalues ---    0.28260   0.28395   0.29049   0.29609   0.30655
     Eigenvalues ---    0.30925   0.31594   0.31743   0.32912   0.33582
     Eigenvalues ---    0.33630   0.33661   0.33671   0.33751   0.33756
     Eigenvalues ---    0.33767   0.33856   0.33912   0.33988   0.34010
     Eigenvalues ---    0.34030   0.34038   0.34052   0.34069   0.34093
     Eigenvalues ---    0.34116   0.34134   0.34165   0.34168   0.34243
     Eigenvalues ---    0.34286   0.34289   0.34300   0.34346   0.34672
     Eigenvalues ---    0.34772   0.35416   0.36219   0.36260   0.36303
     Eigenvalues ---    0.36333   0.36402   0.37119   0.37139   0.37238
     Eigenvalues ---    0.37261   0.37298   0.37663   0.39180   0.39443
     Eigenvalues ---    0.39795   0.41491   0.42401   0.42649   0.45164
     Eigenvalues ---    0.45231   0.45472   0.45588   0.45604   0.45622
     Eigenvalues ---    0.47729   0.48752   0.48790   0.49046   0.49188
     Eigenvalues ---    0.49556   0.54894   0.55369   0.55975   0.56641
     Eigenvalues ---    0.71493   0.71846   0.75025   0.782701000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.60389032D-03 EMin= 1.51133170D-03
 Quartic linear search produced a step of  0.13999.
 Iteration  1 RMS(Cart)=  0.08237459 RMS(Int)=  0.00103036
 Iteration  2 RMS(Cart)=  0.00214361 RMS(Int)=  0.00008997
 Iteration  3 RMS(Cart)=  0.00000302 RMS(Int)=  0.00008996
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008996
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00004   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00047   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00016   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00023   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00007   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00008   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00011   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00015   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00013   0.00000   0.00000   0.00000  -2.60749
    R1        2.91606   0.00012   0.00033   0.00155   0.00186   2.91792
    R2        2.07525  -0.00010  -0.00018  -0.00134  -0.00153   2.07372
    R3        2.07911  -0.00001  -0.00003  -0.00024  -0.00024   2.07887
    R4        2.07470  -0.00003  -0.00003  -0.00016  -0.00021   2.07449
    R5        2.91397   0.00031   0.00033   0.00254   0.00289   2.91686
    R6        2.07789   0.00003  -0.00002   0.00000  -0.00001   2.07787
    R7        2.07281  -0.00004   0.00000  -0.00011  -0.00011   2.07270
    R8        2.89088   0.00022   0.00011   0.00085   0.00095   2.89183
    R9        2.07491  -0.00017  -0.00008  -0.00066  -0.00075   2.07417
   R10        2.08141  -0.00005  -0.00007  -0.00048  -0.00055   2.08086
   R11        2.41105   0.00023  -0.00001  -0.00102  -0.00110   2.40995
   R12        2.52422  -0.00033  -0.00001   0.00059   0.00060   2.52482
   R13        4.12594   0.00088   0.00173   0.02711   0.02878   4.15472
   R14        2.57028  -0.00117  -0.00062  -0.00853  -0.00908   2.56120
   R15        2.91696  -0.00024  -0.00005  -0.00066  -0.00066   2.91631
   R16        2.07149   0.00001  -0.00001   0.00005   0.00002   2.07151
   R17        2.07066  -0.00005  -0.00002  -0.00014  -0.00013   2.07053
   R18        2.07289   0.00009   0.00004   0.00039   0.00040   2.07330
   R19        2.84476  -0.00035  -0.00003  -0.00064  -0.00070   2.84406
   R20        2.07969   0.00001   0.00000   0.00005   0.00005   2.07974
   R21        2.08018   0.00002   0.00002   0.00019   0.00021   2.08040
   R22        2.61871  -0.00003   0.00014   0.00101   0.00109   2.61979
   R23        2.65818  -0.00006  -0.00001  -0.00021  -0.00020   2.65798
   R24        2.65199   0.00009   0.00016   0.00126   0.00137   2.65337
   R25        2.03520  -0.00007  -0.00003  -0.00028  -0.00031   2.03489
   R26        2.59623  -0.00025  -0.00011  -0.00104  -0.00110   2.59513
   R27        1.91252   0.00002   0.00002   0.00018   0.00020   1.91272
   R28        2.53107  -0.00011   0.00004  -0.00009  -0.00005   2.53102
   R29        2.03575   0.00006   0.00006   0.00043   0.00049   2.03624
   R30        4.00136  -0.00068  -0.00029  -0.00863  -0.00896   3.99240
   R31        2.91575   0.00025   0.00003   0.00078   0.00081   2.91656
   R32        2.07288   0.00004   0.00002   0.00021   0.00022   2.07310
   R33        2.07185   0.00009   0.00003   0.00041   0.00046   2.07231
   R34        2.07030  -0.00002   0.00000   0.00000  -0.00002   2.07028
   R35        2.84492   0.00013  -0.00004  -0.00025  -0.00028   2.84464
   R36        2.07945  -0.00002   0.00000  -0.00007  -0.00007   2.07938
   R37        2.07975   0.00001   0.00004   0.00024   0.00028   2.08003
   R38        2.62074  -0.00033  -0.00019  -0.00170  -0.00188   2.61886
   R39        2.65527   0.00021   0.00008   0.00080   0.00089   2.65615
   R40        2.64940   0.00008   0.00003  -0.00002   0.00003   2.64943
   R41        2.03461   0.00012   0.00003   0.00043   0.00046   2.03507
   R42        2.59833   0.00037   0.00025   0.00154   0.00179   2.60011
   R43        1.91266   0.00001   0.00002   0.00010   0.00012   1.91278
   R44        2.52666   0.00007   0.00012   0.00065   0.00076   2.52743
   R45        2.03683  -0.00013  -0.00007  -0.00056  -0.00063   2.03620
   R46        3.99534   0.00084   0.00178   0.01440   0.01619   4.01153
   R47        1.86075  -0.00003  -0.00001  -0.00016  -0.00015   1.86060
   R48        2.08992   0.00088   0.00032   0.00570   0.00609   2.09601
   R49        3.85564  -0.00133  -0.00025  -0.00565  -0.00589   3.84975
   R50        2.39764   0.00055   0.00017   0.00075   0.00091   2.39856
   R51        2.58064   0.00009   0.00001   0.00017   0.00022   2.58086
   R52        2.86353   0.00020   0.00005   0.00087   0.00092   2.86444
   R53        4.23736  -0.00040  -0.00033  -0.01049  -0.01083   4.22653
   R54        2.76987  -0.00003  -0.00013   0.00006  -0.00003   2.76984
   R55        1.91432   0.00008   0.00004   0.00028   0.00032   1.91464
   R56        2.90470  -0.00059  -0.00049  -0.00422  -0.00472   2.89998
   R57        2.07328   0.00023  -0.00009   0.00067   0.00059   2.07387
   R58        2.06925   0.00005  -0.00001   0.00008   0.00007   2.06932
   R59        2.42012  -0.00030   0.00025   0.00094   0.00114   2.42126
   R60        2.54984  -0.00042  -0.00031  -0.00141  -0.00172   2.54812
   R61        4.59060   0.00073   0.00328   0.04045   0.04373   4.63433
   R62        1.91707  -0.00008   0.00000  -0.00011  -0.00011   1.91696
   R63        2.78840   0.00048   0.00021   0.00302   0.00324   2.79164
   R64        2.06637   0.00009   0.00006   0.00058   0.00064   2.06701
   R65        2.06985  -0.00017   0.00008  -0.00016  -0.00007   2.06978
   R66        2.07321   0.00022  -0.00025  -0.00043  -0.00068   2.07253
   R67        2.07222  -0.00002   0.00001   0.00000   0.00000   2.07223
   R68        2.06813   0.00003   0.00000   0.00011   0.00010   2.06824
   R69        2.06865   0.00001   0.00001   0.00012   0.00013   2.06878
   R70        4.02887  -0.00070   0.00219   0.00214   0.00432   4.03319
   R71        2.07850   0.00096   0.00063   0.00616   0.00680   2.08530
   R72        2.07573  -0.00028  -0.00006  -0.00030  -0.00036   2.07537
   R73        2.93284  -0.00126  -0.00083  -0.00483  -0.00567   2.92718
   R74        2.91737  -0.00047   0.00012   0.00109   0.00121   2.91858
   R75        2.07658   0.00049   0.00028   0.00283   0.00311   2.07969
   R76        2.06635   0.00060   0.00062   0.00412   0.00474   2.07109
   R77        2.86484   0.00285   0.00024   0.00988   0.01012   2.87495
   R78        2.40604  -0.00128   0.00125   0.00053   0.00178   2.40782
   R79        2.56629   0.00176   0.00042   0.00359   0.00401   2.57030
   R80        1.91001  -0.00019  -0.00003   0.00075   0.00071   1.91072
   R81        1.92879   0.00081   0.00088   0.00705   0.00793   1.93672
   R82        2.07352   0.00042   0.00032   0.00349   0.00380   2.07733
   R83        2.07360  -0.00016   0.00007   0.00114   0.00121   2.07481
   R84        2.07522  -0.00001   0.00014   0.00168   0.00182   2.07704
    A1        1.92938  -0.00015  -0.00031  -0.00273  -0.00303   1.92634
    A2        1.94043  -0.00009  -0.00004  -0.00062  -0.00067   1.93976
    A3        1.93947  -0.00006  -0.00001  -0.00058  -0.00058   1.93889
    A4        1.89344   0.00012   0.00012   0.00197   0.00207   1.89551
    A5        1.88061   0.00012   0.00015   0.00136   0.00153   1.88213
    A6        1.87840   0.00007   0.00011   0.00082   0.00092   1.87932
    A7        1.96959   0.00049   0.00025   0.00374   0.00405   1.97364
    A8        1.91137  -0.00016   0.00000  -0.00016  -0.00017   1.91120
    A9        1.90769  -0.00010  -0.00004  -0.00081  -0.00089   1.90681
   A10        1.90297  -0.00019  -0.00015  -0.00179  -0.00196   1.90100
   A11        1.89445  -0.00014   0.00012  -0.00011   0.00000   1.89445
   A12        1.87538   0.00008  -0.00019  -0.00110  -0.00128   1.87410
   A13        1.98580   0.00030  -0.00011  -0.00021  -0.00036   1.98544
   A14        1.94289   0.00002   0.00020   0.00290   0.00313   1.94602
   A15        1.91856  -0.00045  -0.00062  -0.00717  -0.00781   1.91075
   A16        1.89042  -0.00011   0.00022   0.00157   0.00179   1.89221
   A17        1.86332   0.00004   0.00000  -0.00037  -0.00037   1.86295
   A18        1.85678   0.00020   0.00035   0.00346   0.00381   1.86059
   A19        2.12257  -0.00021  -0.00032  -0.00284  -0.00323   2.11934
   A20        2.02365   0.00027   0.00029   0.00306   0.00342   2.02707
   A21        2.13684  -0.00007   0.00001  -0.00044  -0.00053   2.13631
   A22        1.80951   0.00047   0.00023  -0.00004   0.00005   1.80956
   A23        1.84446  -0.00053  -0.00005   0.00152   0.00144   1.84590
   A24        1.94070  -0.00003  -0.00005  -0.00035  -0.00041   1.94029
   A25        1.92267   0.00001  -0.00006  -0.00036  -0.00045   1.92222
   A26        1.94071  -0.00008  -0.00001  -0.00038  -0.00039   1.94032
   A27        1.88792  -0.00001   0.00000  -0.00029  -0.00030   1.88762
   A28        1.88812   0.00008   0.00011   0.00110   0.00125   1.88937
   A29        1.88180   0.00004   0.00002   0.00032   0.00035   1.88214
   A30        1.96664  -0.00040   0.00024   0.00041   0.00056   1.96720
   A31        1.90488   0.00013  -0.00007  -0.00056  -0.00060   1.90429
   A32        1.90735   0.00009  -0.00001   0.00026   0.00027   1.90762
   A33        1.90840   0.00014  -0.00008  -0.00012  -0.00018   1.90822
   A34        1.91539   0.00009  -0.00006  -0.00037  -0.00041   1.91499
   A35        1.85798  -0.00004  -0.00004   0.00039   0.00034   1.85832
   A36        2.30828   0.00006   0.00031   0.00224   0.00244   2.31073
   A37        2.14597  -0.00013  -0.00037  -0.00266  -0.00292   2.14305
   A38        1.82882   0.00007   0.00006   0.00045   0.00050   1.82932
   A39        1.91458  -0.00015  -0.00011  -0.00107  -0.00116   1.91342
   A40        2.25500   0.00019   0.00016   0.00171   0.00185   2.25685
   A41        2.11329  -0.00004  -0.00006  -0.00075  -0.00083   2.11246
   A42        1.90012   0.00000  -0.00001   0.00006   0.00004   1.90016
   A43        2.18859  -0.00002  -0.00001  -0.00018  -0.00018   2.18841
   A44        2.19434   0.00003   0.00001   0.00004   0.00005   2.19439
   A45        1.91396   0.00006   0.00008   0.00050   0.00055   1.91451
   A46        2.18069  -0.00003  -0.00018  -0.00103  -0.00119   2.17950
   A47        2.18813  -0.00002   0.00009   0.00049   0.00060   2.18873
   A48        1.86728   0.00002  -0.00002   0.00006   0.00005   1.86733
   A49        2.16311  -0.00128  -0.00079  -0.01005  -0.01101   2.15210
   A50        2.23957   0.00127   0.00083   0.01019   0.01118   2.25074
   A51        1.94138  -0.00001  -0.00003  -0.00005  -0.00008   1.94130
   A52        1.94043   0.00002   0.00008   0.00004   0.00010   1.94053
   A53        1.92308   0.00007   0.00013   0.00114   0.00128   1.92435
   A54        1.89082  -0.00003  -0.00012  -0.00063  -0.00075   1.89007
   A55        1.88035   0.00000   0.00003   0.00037   0.00041   1.88076
   A56        1.88579  -0.00006  -0.00009  -0.00092  -0.00101   1.88477
   A57        1.96901  -0.00016  -0.00041  -0.00364  -0.00402   1.96499
   A58        1.90572   0.00005  -0.00001  -0.00032  -0.00033   1.90538
   A59        1.90519   0.00003   0.00022   0.00199   0.00219   1.90738
   A60        1.91075   0.00005   0.00012   0.00089   0.00099   1.91174
   A61        1.91237   0.00008   0.00007   0.00151   0.00157   1.91394
   A62        1.85746  -0.00005   0.00003  -0.00023  -0.00019   1.85726
   A63        2.31316  -0.00050  -0.00026  -0.00324  -0.00350   2.30966
   A64        2.14241   0.00060   0.00038   0.00395   0.00428   2.14669
   A65        1.82758  -0.00010  -0.00011  -0.00062  -0.00075   1.82683
   A66        1.91617   0.00030   0.00026   0.00168   0.00194   1.91811
   A67        2.25001  -0.00020  -0.00013  -0.00124  -0.00138   2.24863
   A68        2.11678  -0.00010  -0.00014  -0.00050  -0.00065   2.11612
   A69        1.89898  -0.00002   0.00004   0.00011   0.00016   1.89914
   A70        2.18895   0.00007   0.00000   0.00046   0.00045   2.18939
   A71        2.19499  -0.00005  -0.00003  -0.00049  -0.00053   2.19446
   A72        1.91605  -0.00007  -0.00006  -0.00046  -0.00052   1.91553
   A73        2.17941   0.00020   0.00028   0.00227   0.00255   2.18196
   A74        2.18752  -0.00013  -0.00021  -0.00184  -0.00206   2.18546
   A75        1.86597  -0.00012  -0.00013  -0.00067  -0.00080   1.86516
   A76        2.15903   0.00031   0.00055   0.00376   0.00435   2.16338
   A77        2.25233  -0.00018  -0.00038  -0.00269  -0.00309   2.24924
   A78        1.75635   0.00064   0.00011   0.00103   0.00105   1.75740
   A79        2.08923  -0.00005  -0.00069  -0.01262  -0.01341   2.07582
   A80        2.05152  -0.00103  -0.00008  -0.00500  -0.00513   2.04639
   A81        2.07640  -0.00143  -0.00062  -0.00849  -0.00900   2.06739
   A82        2.12152   0.00078   0.00103   0.00644   0.00742   2.12895
   A83        2.11493  -0.00037  -0.00052  -0.00341  -0.00390   2.11103
   A84        2.04654  -0.00041  -0.00051  -0.00300  -0.00349   2.04305
   A85        2.37319  -0.00087  -0.00012  -0.00482  -0.00507   2.36812
   A86        2.13828   0.00031   0.00051   0.00662   0.00711   2.14539
   A87        2.07449  -0.00030  -0.00037  -0.00459  -0.00497   2.06953
   A88        2.06850  -0.00001  -0.00022  -0.00235  -0.00259   2.06592
   A89        1.99462   0.00007   0.00024   0.00089   0.00115   1.99577
   A90        1.90994  -0.00032  -0.00025  -0.00216  -0.00242   1.90752
   A91        1.89434   0.00020   0.00018   0.00086   0.00102   1.89535
   A92        1.82503  -0.00019  -0.00061  -0.00419  -0.00483   1.82020
   A93        1.93639   0.00012   0.00024   0.00251   0.00276   1.93914
   A94        1.90100   0.00010   0.00018   0.00196   0.00215   1.90315
   A95        2.11278  -0.00034   0.00014  -0.00356  -0.00354   2.10924
   A96        2.01360   0.00206   0.00075   0.00998   0.01077   2.02437
   A97        2.15568  -0.00173  -0.00084  -0.00684  -0.00764   2.14804
   A98        2.00939   0.00071   0.00182   0.00870   0.01044   2.01982
   A99        2.05275   0.00152   0.00054   0.00762   0.00815   2.06090
   A100       2.17530  -0.00249  -0.00091  -0.01154  -0.01247   2.16283
   A101       2.03761   0.00088   0.00011   0.00272   0.00281   2.04042
   A102       1.89379   0.00025   0.00009   0.00073   0.00080   1.89458
   A103       1.91376  -0.00002   0.00058   0.00325   0.00382   1.91758
   A104       1.91490  -0.00040  -0.00101  -0.00648  -0.00750   1.90740
   A105       1.88749   0.00046   0.00066   0.00657   0.00721   1.89470
   A106       1.92120  -0.00034  -0.00087  -0.00758  -0.00849   1.91271
   A107       1.93211   0.00006   0.00058   0.00366   0.00425   1.93636
   A108       1.90402  -0.00007   0.00006  -0.00044  -0.00038   1.90364
   A109       1.90695  -0.00001  -0.00011  -0.00043  -0.00053   1.90642
   A110       1.97450   0.00008   0.00013   0.00129   0.00142   1.97592
   A111       1.87521   0.00001  -0.00004  -0.00024  -0.00028   1.87493
   A112       1.89323  -0.00001  -0.00004  -0.00034  -0.00039   1.89284
   A113       1.90733  -0.00001  -0.00001   0.00009   0.00008   1.90741
   A114       1.76553   0.00033   0.00082   0.00951   0.01035   1.77588
   A115       1.64170   0.00105   0.00054   0.00723   0.00778   1.64948
   A116       1.54838   0.00075   0.00026   0.01050   0.01084   1.55922
   A117       1.64760  -0.00006  -0.00152  -0.00788  -0.00948   1.63812
   A118       1.50881  -0.00006  -0.00078  -0.00448  -0.00531   1.50351
   A119       1.52293  -0.00078  -0.00177  -0.01930  -0.02107   1.50185
   A120       1.52427   0.00021  -0.00072  -0.00462  -0.00525   1.51902
   A121       1.70037  -0.00042  -0.00003  -0.00927  -0.00942   1.69095
   A122       1.36397  -0.00073   0.00030  -0.00038   0.00008   1.36405
   A123       1.53718   0.00000   0.00181   0.01699   0.01888   1.55606
   A124       1.46920   0.00021  -0.00011   0.00390   0.00369   1.47289
   A125       1.63332  -0.00099   0.00153  -0.00632  -0.00482   1.62850
   A126       1.84653  -0.00062  -0.00096  -0.00601  -0.00697   1.83956
   A127       1.92917   0.00048   0.00017   0.00093   0.00113   1.93031
   A128       1.91314   0.00096   0.00132   0.00913   0.01045   1.92360
   A129       1.86830   0.00106   0.00103   0.00997   0.01099   1.87928
   A130       1.90610   0.00034   0.00000  -0.00094  -0.00091   1.90519
   A131       1.99416  -0.00212  -0.00156  -0.01275  -0.01429   1.97987
   A132       1.91162   0.00046   0.00189   0.00984   0.01173   1.92335
   A133       1.92067  -0.00002   0.00078   0.00428   0.00504   1.92571
   A134       2.02231   0.00036   0.00020   0.00378   0.00393   2.02624
   A135       1.88122  -0.00068  -0.00244  -0.01876  -0.02121   1.86002
   A136       1.85803  -0.00030  -0.00088  -0.00401  -0.00495   1.85308
   A137       1.86428   0.00009   0.00015   0.00253   0.00263   1.86691
   A138       2.42869  -0.00498   0.00230  -0.02319  -0.02089   2.40779
   A139       2.10963  -0.00051  -0.00214  -0.00686  -0.00908   2.10055
   A140       2.06707   0.00240  -0.00099   0.00447   0.00340   2.07047
   A141       2.10567  -0.00187   0.00317   0.00324   0.00633   2.11200
   A142       2.10998  -0.00070  -0.00187  -0.00506  -0.00794   2.10204
   A143       2.06013   0.00111   0.00103   0.01768   0.01771   2.07784
   A144       2.08613  -0.00013  -0.00039   0.00637   0.00497   2.09110
   A145       1.93547   0.00005  -0.00024  -0.00149  -0.00175   1.93372
   A146       1.92825   0.00037   0.00094   0.00756   0.00849   1.93675
   A147       1.95207  -0.00067  -0.00056  -0.00573  -0.00632   1.94575
   A148       1.88314  -0.00022  -0.00044  -0.00346  -0.00390   1.87924
   A149       1.88521   0.00006  -0.00080  -0.00498  -0.00583   1.87938
   A150       1.87716   0.00043   0.00112   0.00817   0.00929   1.88646
   A151       2.92865   0.00098   0.00078   0.00830   0.00904   2.93769
   A152       3.28846  -0.00045  -0.00095  -0.00979  -0.01073   3.27773
   A153       3.40723   0.00138   0.00136   0.01673   0.01813   3.42536
   A154       3.19598   0.00069  -0.00127   0.00262   0.00136   3.19734
   A155       3.15726  -0.00001  -0.00260  -0.00394  -0.00656   3.15070
   A156       3.27565  -0.00099  -0.00007  -0.01439  -0.01450   3.26115
   A157       3.20229  -0.00031  -0.00079  -0.01149  -0.01224   3.19006
   A158       3.24159  -0.00030   0.00174   0.00840   0.01012   3.25171
    D1        1.05538   0.00004   0.00054   0.00622   0.00673   1.06211
    D2       -3.10459   0.00002   0.00051   0.00634   0.00684  -3.09775
    D3       -1.05439  -0.00004   0.00025   0.00445   0.00468  -1.04971
    D4       -1.04867   0.00004   0.00062   0.00598   0.00660  -1.04207
    D5        1.07455   0.00002   0.00059   0.00610   0.00671   1.08125
    D6        3.12474  -0.00004   0.00033   0.00421   0.00455   3.12929
    D7       -3.14052   0.00005   0.00052   0.00575   0.00628  -3.13424
    D8       -1.01730   0.00003   0.00049   0.00587   0.00638  -1.01091
    D9        1.03290  -0.00003   0.00023   0.00398   0.00422   1.03712
   D10       -1.20281  -0.00010   0.00115   0.00552   0.00669  -1.19612
   D11        0.93905   0.00000   0.00151   0.00970   0.01123   0.95028
   D12        2.99186  -0.00002   0.00167   0.01124   0.01293   3.00479
   D13        2.95241  -0.00009   0.00110   0.00450   0.00560   2.95801
   D14       -1.18892   0.00001   0.00146   0.00868   0.01014  -1.17878
   D15        0.86390  -0.00001   0.00162   0.01022   0.01184   0.87574
   D16        0.91449   0.00000   0.00134   0.00685   0.00820   0.92269
   D17        3.05634   0.00009   0.00170   0.01103   0.01274   3.06909
   D18       -1.17402   0.00007   0.00186   0.01257   0.01444  -1.15959
   D19       -0.50923   0.00003  -0.00020   0.00815   0.00799  -0.50124
   D20        2.64948   0.00032   0.00146   0.02157   0.02307   2.67255
   D21       -2.67961  -0.00012  -0.00054   0.00333   0.00280  -2.67681
   D22        0.47909   0.00017   0.00112   0.01674   0.01788   0.49697
   D23        1.61031  -0.00033  -0.00105  -0.00125  -0.00229   1.60802
   D24       -1.51417  -0.00004   0.00061   0.01217   0.01279  -1.50137
   D25       -3.01213  -0.00003  -0.00130  -0.00774  -0.00907  -3.02120
   D26        0.11123  -0.00034  -0.00306  -0.02200  -0.02507   0.08616
   D27        3.07058   0.00007  -0.00066   0.00610   0.00540   3.07598
   D28       -0.05375   0.00036   0.00101   0.01966   0.02068  -0.03308
   D29       -0.19797   0.00037   0.00403   0.01406   0.01811  -0.17986
   D30       -0.08253  -0.00015   0.00080  -0.00893  -0.00808  -0.09061
   D31        2.16452   0.00001  -0.00037  -0.02686  -0.02724   2.13729
   D32       -1.02826  -0.00005   0.00022  -0.00067  -0.00047  -1.02873
   D33        1.09531  -0.00005   0.00023  -0.00095  -0.00074   1.09456
   D34        3.12069   0.00003   0.00014  -0.00065  -0.00052   3.12016
   D35       -3.12110  -0.00002   0.00030   0.00016   0.00046  -3.12064
   D36       -0.99753  -0.00002   0.00031  -0.00012   0.00018  -0.99735
   D37        1.02785   0.00006   0.00021   0.00018   0.00041   1.02825
   D38        1.07690  -0.00003   0.00032   0.00024   0.00057   1.07747
   D39       -3.08272  -0.00002   0.00033  -0.00005   0.00030  -3.08242
   D40       -1.05734   0.00006   0.00024   0.00026   0.00052  -1.05682
   D41       -0.08030   0.00010   0.00082   0.01141   0.01223  -0.06807
   D42        3.04279   0.00020   0.00086   0.01326   0.01412   3.05691
   D43       -2.20187   0.00011   0.00080   0.01193   0.01274  -2.18913
   D44        0.92122   0.00021   0.00084   0.01379   0.01463   0.93585
   D45        2.04940   0.00001   0.00093   0.01174   0.01267   2.06207
   D46       -1.11069   0.00011   0.00097   0.01360   0.01456  -1.09613
   D47        3.12501   0.00003  -0.00035  -0.00395  -0.00431   3.12071
   D48        0.01048  -0.00001   0.00013   0.00106   0.00119   0.01167
   D49       -0.00052  -0.00005  -0.00038  -0.00553  -0.00592  -0.00644
   D50       -3.11506  -0.00009   0.00010  -0.00052  -0.00042  -3.11548
   D51       -3.12412  -0.00004   0.00023   0.00291   0.00315  -3.12098
   D52        0.00030  -0.00005  -0.00022  -0.00137  -0.00158  -0.00128
   D53        0.00331   0.00003   0.00026   0.00436   0.00462   0.00793
   D54        3.12773   0.00002  -0.00019   0.00008  -0.00011   3.12762
   D55       -0.00249   0.00006   0.00037   0.00474   0.00511   0.00262
   D56       -2.98258  -0.00019   0.00017   0.00232   0.00249  -2.98009
   D57        3.11462   0.00009  -0.00006   0.00025   0.00020   3.11482
   D58        0.13453  -0.00016  -0.00026  -0.00216  -0.00243   0.13210
   D59       -0.00505   0.00000  -0.00004  -0.00158  -0.00162  -0.00667
   D60        3.10742  -0.00001  -0.00040  -0.00279  -0.00319   3.10423
   D61       -3.12940   0.00001   0.00041   0.00272   0.00314  -3.12626
   D62       -0.01693   0.00000   0.00006   0.00151   0.00157  -0.01537
   D63        0.00459  -0.00003  -0.00020  -0.00188  -0.00208   0.00251
   D64        2.97532  -0.00009  -0.00020  -0.00187  -0.00208   2.97324
   D65       -3.10772  -0.00002   0.00017  -0.00063  -0.00046  -3.10818
   D66       -0.13700  -0.00008   0.00017  -0.00063  -0.00046  -0.13746
   D67       -2.08169   0.00007   0.00211   0.01962   0.02177  -2.05992
   D68        0.99920   0.00038   0.00290   0.03111   0.03400   1.03320
   D69        2.69832   0.00000   0.00289   0.02244   0.02529   2.72361
   D70       -0.54327   0.00030   0.00114   0.01403   0.01517  -0.52809
   D71        1.25719  -0.00003   0.00200   0.01826   0.02031   1.27750
   D72       -1.94511   0.00028   0.00280   0.02975   0.03254  -1.91256
   D73       -0.24598  -0.00011   0.00278   0.02108   0.02383  -0.22215
   D74        2.79561   0.00020   0.00103   0.01267   0.01372   2.80933
   D75       -1.05989   0.00002   0.00006   0.00113   0.00121  -1.05868
   D76        3.09455   0.00002   0.00019   0.00268   0.00288   3.09743
   D77        1.07054   0.00003   0.00003   0.00202   0.00207   1.07261
   D78        1.04897   0.00000  -0.00006   0.00033   0.00028   1.04924
   D79       -1.07978   0.00000   0.00007   0.00188   0.00194  -1.07783
   D80       -3.10379   0.00001  -0.00008   0.00122   0.00114  -3.10265
   D81        3.13922  -0.00002  -0.00004  -0.00005  -0.00009   3.13914
   D82        1.01048  -0.00002   0.00009   0.00150   0.00158   1.01206
   D83       -1.01353  -0.00001  -0.00006   0.00085   0.00077  -1.01276
   D84        0.13167  -0.00014  -0.00114  -0.01513  -0.01628   0.11538
   D85       -3.02041  -0.00001  -0.00002  -0.00166  -0.00170  -3.02212
   D86        2.25757  -0.00014  -0.00134  -0.01738  -0.01872   2.23885
   D87       -0.89451  -0.00001  -0.00022  -0.00391  -0.00414  -0.89865
   D88       -1.99472  -0.00012  -0.00119  -0.01628  -0.01748  -2.01220
   D89        1.13639   0.00001  -0.00008  -0.00282  -0.00290   1.13349
   D90        3.13683  -0.00005   0.00157   0.00907   0.01059  -3.13576
   D91       -0.02802   0.00007   0.00026   0.00603   0.00626  -0.02176
   D92        0.00436  -0.00016   0.00060  -0.00266  -0.00208   0.00228
   D93        3.12269  -0.00004  -0.00072  -0.00570  -0.00640   3.11629
   D94       -3.14065   0.00011  -0.00125  -0.00596  -0.00723   3.13531
   D95        0.02463  -0.00006  -0.00137  -0.00954  -0.01093   0.01370
   D96       -0.00705   0.00020  -0.00040   0.00428   0.00389  -0.00316
   D97       -3.12495   0.00003  -0.00052   0.00070   0.00019  -3.12477
   D98       -0.00005   0.00006  -0.00058   0.00006  -0.00052  -0.00056
   D99        3.03474   0.00012  -0.00016   0.00356   0.00343   3.03817
   D100      -3.12046  -0.00004   0.00062   0.00284   0.00344  -3.11702
   D101      -0.08568   0.00002   0.00104   0.00634   0.00738  -0.07829
   D102       0.00740  -0.00017   0.00005  -0.00447  -0.00443   0.00297
   D103      -3.11337  -0.00010  -0.00023  -0.00264  -0.00287  -3.11624
   D104       3.12520   0.00000   0.00018  -0.00086  -0.00069   3.12451
   D105       0.00444   0.00007  -0.00011   0.00098   0.00086   0.00530
   D106      -0.00451   0.00006   0.00032   0.00271   0.00302  -0.00148
   D107      -3.03165  -0.00004  -0.00021  -0.00159  -0.00180  -3.03345
   D108       3.11614   0.00000   0.00061   0.00092   0.00153   3.11767
   D109       0.08899  -0.00010   0.00008  -0.00337  -0.00329   0.08570
   D110       0.39563  -0.00053  -0.00078  -0.01434  -0.01519   0.38044
   D111       1.93129   0.00021  -0.00072  -0.00516  -0.00592   1.92537
   D112      -2.88002   0.00046  -0.00071   0.00005  -0.00069  -2.88071
   D113      -1.24433  -0.00050   0.00094  -0.00509  -0.00408  -1.24841
   D114      -2.87768  -0.00044  -0.00022  -0.00975  -0.01003  -2.88771
   D115      -1.34202   0.00029  -0.00017  -0.00057  -0.00076  -1.34278
   D116       0.12986   0.00055  -0.00015   0.00464   0.00447   0.13433
   D117       1.76555  -0.00041   0.00149  -0.00050   0.00108   1.76663
   D118       0.13145  -0.00021  -0.00100  -0.00105  -0.00205   0.12940
   D119      -2.14530   0.00067  -0.00049   0.01410   0.01357  -2.13173
   D120      -0.06601  -0.00016  -0.00192  -0.02408  -0.02597  -0.09198
   D121      -1.62340  -0.00103  -0.00225  -0.03498  -0.03720  -1.66060
   D122      -3.06197  -0.00122  -0.00219  -0.04108  -0.04317  -3.10514
   D123       1.57943  -0.00025  -0.00335  -0.03102  -0.03424   1.54519
   D124      -2.20378  -0.00003  -0.00133  -0.00820  -0.00957  -2.21334
   D125       2.52202  -0.00089  -0.00166  -0.01911  -0.02080   2.50122
   D126       1.08345  -0.00109  -0.00160  -0.02520  -0.02677   1.05668
   D127      -0.55834  -0.00011  -0.00276  -0.01515  -0.01784  -0.57618
   D128       0.82909  -0.00041   0.00059  -0.00224  -0.00158   0.82752
   D129      -2.33391  -0.00034   0.00052  -0.00039   0.00021  -2.33370
   D130       0.10646  -0.00001   0.00296   0.01097   0.01398   0.12044
   D131      -3.10257  -0.00005   0.00127   0.00517   0.00648  -3.09610
   D132      -3.01452  -0.00008   0.00302   0.00921   0.01227  -3.00225
   D133       0.05963  -0.00012   0.00133   0.00340   0.00477   0.06439
   D134      -1.16801  -0.00002   0.00039   0.00180   0.00219  -1.16582
   D135       0.87733  -0.00005   0.00031   0.00102   0.00133   0.87867
   D136       3.00630  -0.00002   0.00031   0.00170   0.00201   3.00831
   D137       1.95305   0.00006   0.00034   0.00369   0.00403   1.95708
   D138      -2.28479   0.00003   0.00027   0.00290   0.00317  -2.28162
   D139      -0.15582   0.00006   0.00027   0.00358   0.00385  -0.15198
   D140      -3.13419  -0.00038  -0.00441  -0.02130  -0.02566   3.12334
   D141       1.38162  -0.00067  -0.00524  -0.03028  -0.03544   1.34618
   D142      -1.49480   0.00078  -0.00384  -0.01253  -0.01639  -1.51119
   D143      -0.14730   0.00013  -0.00354  -0.01107  -0.01452  -0.16182
   D144      -0.06056  -0.00074   0.00030  -0.03366  -0.03335  -0.09391
   D145      -1.49614   0.00009  -0.00043  -0.00988  -0.01029  -1.50644
   D146       0.54336  -0.00033  -0.00123  -0.01610  -0.01732   0.52605
   D147       2.61587  -0.00027  -0.00105  -0.01447  -0.01552   2.60034
   D148       1.71267   0.00013   0.00126  -0.00401  -0.00271   1.70996
   D149      -2.53101  -0.00028   0.00047  -0.01023  -0.00974  -2.54075
   D150      -0.45850  -0.00023   0.00064  -0.00860  -0.00794  -0.46645
   D151       0.76793  -0.00036  -0.00286  -0.00372  -0.00658   0.76135
   D152      -2.42288  -0.00086  -0.00195  -0.01306  -0.01503  -2.43791
   D153      -1.31993   0.00012  -0.00228   0.00124  -0.00103  -1.32096
   D154       1.77244  -0.00038  -0.00137  -0.00810  -0.00948   1.76296
   D155       2.91651   0.00005  -0.00226   0.00006  -0.00218   2.91434
   D156      -0.27430  -0.00044  -0.00135  -0.00927  -0.01063  -0.28492
   D157       0.86063  -0.00003   0.00061  -0.01223  -0.01159   0.84904
   D158      -2.22762   0.00039  -0.00043  -0.00260  -0.00307  -2.23069
   D159      -0.03792   0.00104   0.00291   0.04158   0.04448   0.00656
   D160      -2.97237   0.00145   0.00448   0.04809   0.05258  -2.91979
   D161       3.05310   0.00058   0.00388   0.03211   0.03597   3.08907
   D162       0.11865   0.00099   0.00545   0.03862   0.04407   0.16272
   D163      -2.63776  -0.00005   0.00297   0.01592   0.01907  -2.61869
   D164       0.60106  -0.00042   0.00232   0.00278   0.00502   0.60609
   D165      -1.12445  -0.00004   0.00236   0.01317   0.01558  -1.10887
   D166       2.12430  -0.00026   0.00386   0.02149   0.02538   2.14968
   D167      -2.92637  -0.00054  -0.00377  -0.03038  -0.03414  -2.96050
   D168      -0.86827   0.00015  -0.00259  -0.02020  -0.02277  -0.89105
   D169       1.25724  -0.00004  -0.00215  -0.01772  -0.01988   1.23735
   D170       0.42075  -0.00020  -0.00226  -0.02447  -0.02673   0.39402
   D171       2.47884   0.00049  -0.00108  -0.01429  -0.01536   2.46348
   D172      -1.67884   0.00030  -0.00064  -0.01181  -0.01247  -1.69131
   D173       3.06794   0.00009   0.00440  -0.01225  -0.00795   3.05998
   D174      -1.45257   0.00044   0.00521  -0.00278   0.00243  -1.45014
   D175       1.42858  -0.00097   0.00366  -0.02100  -0.01727   1.41131
   D176       0.06729  -0.00028   0.00332  -0.02213  -0.01879   0.04850
   D177       1.00954   0.00034   0.00430   0.04047   0.04479   1.05433
   D178       3.07465  -0.00022   0.00293   0.02608   0.02899   3.10364
   D179      -1.09185   0.00013   0.00388   0.03553   0.03939  -1.05246
   D180      -0.99351   0.00024   0.00478   0.04158   0.04636  -0.94715
   D181       1.07160  -0.00032   0.00340   0.02719   0.03056   1.10216
   D182      -3.09490   0.00004   0.00435   0.03664   0.04096  -3.05394
   D183      -3.10608   0.00040   0.00502   0.04371   0.04878  -3.05731
   D184      -1.04098  -0.00016   0.00365   0.02932   0.03298  -1.00800
   D185       1.07571   0.00019   0.00460   0.03876   0.04338   1.11909
   D186      -3.12624  -0.00006   0.00299   0.02456   0.02755  -3.09868
   D187      -1.03911  -0.00006   0.00289   0.02419   0.02707  -1.01204
   D188       1.05135   0.00029   0.00457   0.03584   0.04039   1.09174
   D189      -1.11067  -0.00009   0.00258   0.02191   0.02449  -1.08618
   D190       0.97646  -0.00009   0.00248   0.02154   0.02401   1.00047
   D191       3.06692   0.00026   0.00416   0.03319   0.03733   3.10425
   D192       0.98085   0.00011   0.00286   0.02558   0.02848   1.00933
   D193       3.06797   0.00011   0.00276   0.02521   0.02800   3.09597
   D194      -1.12475   0.00046   0.00444   0.03686   0.04132  -1.08344
   D195      -2.43599   0.00015   0.00036  -0.02183  -0.02152  -2.45751
   D196       0.74863  -0.00021  -0.00044  -0.04437  -0.04479   0.70385
   D197       1.71709  -0.00045  -0.00153  -0.03393  -0.03548   1.68161
   D198      -1.38148  -0.00080  -0.00234  -0.05647  -0.05874  -1.44023
   D199      -0.28938   0.00043   0.00162  -0.01176  -0.01019  -0.29957
   D200       2.89524   0.00008   0.00082  -0.03430  -0.03345   2.86179
   D201      -2.92052  -0.00033  -0.00299  -0.02509  -0.02806  -2.94857
   D202       0.17710   0.00014  -0.00228  -0.00202  -0.00432   0.17278
   D203       0.01413   0.00022  -0.00289   0.03666   0.03377   0.04790
   D204       2.90726   0.00148  -0.00904   0.12362   0.11472   3.02199
   D205      -3.08454  -0.00017  -0.00354   0.01443   0.01074  -3.07380
   D206      -0.19141   0.00109  -0.00969   0.10139   0.09169  -0.09971
         Item               Value     Threshold  Converged?
 Maximum Force            0.004982     0.000450     NO 
 RMS     Force            0.000548     0.000300     NO 
 Maximum Displacement     0.436837     0.001800     NO 
 RMS     Displacement     0.082848     0.001200     NO 
 Predicted change in Energy=-9.160439D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.697914   -1.378792    0.793009
      2          6           0        6.166338   -0.159473   -0.030446
      3          6           0        5.270945    1.082583    0.164686
      4          6           0        3.868113    0.930471   -0.427527
      5          8           0        3.649016    0.178044   -1.433618
      6          8           0        2.905053    1.657741    0.145794
      7          6           0        2.545127   -4.506793   -2.369055
      8          6           0        1.235176   -4.402434   -3.178215
      9          6           0        0.367497   -3.255792   -2.733909
     10          6           0        0.490388   -2.334528   -1.705271
     11          7           0       -0.826022   -2.904893   -3.390226
     12          6           0       -1.370082   -1.808896   -2.766775
     13          7           0       -0.593179   -1.442212   -1.739232
     14          6           0       -4.426767   -3.778213    2.019310
     15          6           0       -4.861174   -2.345273    2.393461
     16          6           0       -3.972645   -1.294071    1.783976
     17          6           0       -2.931316   -1.366313    0.872400
     18          7           0       -4.082052    0.073011    2.091812
     19          6           0       -3.128840    0.765506    1.381183
     20          7           0       -2.417540   -0.084129    0.632208
     21          1           0        4.684718   -1.675476    0.493635
     22          1           0        5.693691   -1.152541    1.869574
     23          1           0        6.360648   -2.239728    0.635914
     24          1           0        7.198325    0.097552    0.248804
     25          1           0        6.170913   -0.422380   -1.095285
     26          1           0        5.172729    1.344939    1.225936
     27          1           0        5.732723    1.949860   -0.332412
     28          1           0        3.137099   -3.588088   -2.453872
     29          1           0        3.152469   -5.339727   -2.740356
     30          1           0        2.341084   -4.687222   -1.306262
     31          1           0        1.479069   -4.282844   -4.244719
     32          1           0        0.676623   -5.346977   -3.089705
     33          1           0        1.273530   -2.229279   -0.973733
     34          1           0       -1.207986   -3.373241   -4.202161
     35          1           0       -2.269778   -1.305352   -3.079939
     36          1           0       -4.462319   -3.933414    0.933886
     37          1           0       -3.406388   -3.985551    2.363416
     38          1           0       -5.095893   -4.510882    2.483731
     39          1           0       -4.856785   -2.240771    3.488842
     40          1           0       -5.900860   -2.184423    2.069845
     41          1           0       -2.507555   -2.235656    0.398675
     42          1           0       -4.742351    0.476774    2.744140
     43          1           0       -2.966766    1.829239    1.438029
     44          8           0        1.008522    1.115298   -1.310308
     45          1           0        1.549031    0.586306   -1.940725
     46          1           0        1.787034    1.430341   -0.585803
     47          6           0       -2.742612    2.292684   -2.141362
     48          8           0       -2.107365    1.198729   -2.037671
     49          7           0       -2.139789    3.501218   -1.938213
     50          6           0       -0.695916    3.646595   -1.732123
     51          6           0       -0.244856    3.479938   -0.274804
     52          8           0       -0.715634    2.537963    0.455069
     53          7           0        0.710915    4.331493    0.148940
     54          1           0       -0.170475    2.848108   -2.271306
     55          1           0       -0.381673    4.615634   -2.133771
     56          1           0       -2.704853    4.340274   -1.995007
     57          1           0        1.061828    5.020491   -0.507701
     58          6           0        1.463247    4.165277    1.409376
     59          1           0        2.033195    5.079685    1.597646
     60          1           0        0.767156    4.010971    2.240809
     61          1           0        2.151200    3.316778    1.311405
     62          6           0       -4.209220    2.309344   -2.524020
     63          1           0       -4.313856    1.958134   -3.557549
     64          1           0       -4.756831    1.610974   -1.883511
     65          1           0       -4.663778    3.302346   -2.447801
     66         30           0       -0.697744    0.301507   -0.550971
     67          6           0        1.785714   -1.095805    4.434589
     68          1           0        1.918002   -0.089597    4.867882
     69          1           0        2.615855   -1.695551    4.831201
     70          6           0        1.933530   -1.049206    2.893367
     71          1           0        2.935223   -0.685583    2.618505
     72          1           0        1.839815   -2.056237    2.471150
     73          8           0        0.449222   -0.539995    1.040086
     74          6           0        0.943089   -0.163300    2.152602
     75          7           0        0.617748    1.042521    2.691251
     76          1           0        1.058866    1.358153    3.544562
     77          1           0        0.035753    1.688964    2.149270
     78          6           0        0.448095   -1.707850    4.905219
     79          1           0        0.326721   -2.728033    4.514196
     80          1           0        0.405482   -1.763601    6.000916
     81          1           0       -0.409887   -1.113823    4.560163
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0950089      0.0758418      0.0701543
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4802.1259705852 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33026 LenP2D=  118922.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999886    0.014894    0.000598   -0.002274 Ang=   1.73 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98426743     A.U. after   11 cycles
            NFock= 11  Conv=0.82D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33026 LenP2D=  118922.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000194635   -0.000113018   -0.000352328
      3        6           0.000109683   -0.000684875   -0.000100269
      4        6          -0.000470013    0.000555527    0.000961118
      5        8          -0.000201224   -0.000138175   -0.000539341
      6        8           0.000031844   -0.000755718    0.000537465
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000068840   -0.000114228    0.000047613
      9        6          -0.000042113   -0.000096615   -0.000519707
     10        6          -0.000245393    0.000059396    0.000631242
     11        7          -0.000102243    0.000207641   -0.000084940
     12        6          -0.000214105    0.000086770    0.000103787
     13        7           0.000834055   -0.000061333   -0.000259561
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000064951   -0.000117783    0.000113224
     16        6           0.000246293    0.000698781   -0.000411601
     17        6          -0.000967476   -0.000192321    0.000221565
     18        7           0.000052441    0.000100605    0.000044060
     19        6           0.000245044   -0.000514031   -0.000089337
     20        7           0.000129438    0.000572171   -0.000470701
     21        1           0.000341261   -0.000219728    0.000034796
     22        1          -0.000011377    0.000000956   -0.000099646
     23        1          -0.000016188    0.000051114   -0.000014599
     24        1          -0.000036970    0.000066785   -0.000129494
     25        1           0.000138463    0.000071385   -0.000009880
     26        1          -0.000172676   -0.000059415   -0.000101737
     27        1           0.000142069    0.000190353   -0.000028749
     28        1          -0.000030916   -0.000012682    0.000020692
     29        1          -0.000066658    0.000025767   -0.000041840
     30        1          -0.000019400    0.000021032    0.000048516
     31        1          -0.000042826    0.000049300   -0.000033089
     32        1          -0.000008689    0.000046929    0.000077678
     33        1           0.000105288   -0.000094667   -0.000044727
     34        1          -0.000026134    0.000030679   -0.000038506
     35        1          -0.000000782   -0.000044197   -0.000165849
     36        1           0.000035875    0.000023505   -0.000044074
     37        1           0.000050972    0.000072645   -0.000042015
     38        1           0.000027527    0.000049638    0.000008039
     39        1          -0.000035148    0.000045999    0.000010527
     40        1          -0.000103656   -0.000131693   -0.000045384
     41        1           0.000160304    0.000036817    0.000130824
     42        1           0.000048108    0.000022594    0.000094987
     43        1           0.000020124    0.000062836   -0.000069708
     44        8           0.001177218    0.000508802    0.000526422
     45        1           0.000826809   -0.000414837    0.000144121
     46        1          -0.000543576    0.000725638   -0.000948597
     47        6           0.000122658   -0.000232609    0.000023736
     48        8          -0.000553642    0.001173281   -0.000123565
     49        7          -0.000110132   -0.000492001    0.000053359
     50        6          -0.000123946   -0.000091674   -0.000530404
     51        6           0.000479853   -0.000077847   -0.001416091
     52        8           0.000837015    0.000374597   -0.000243123
     53        7          -0.000350409    0.000270834    0.000663935
     54        1          -0.000325104   -0.000351277    0.000242106
     55        1          -0.000074680   -0.000084636    0.000221714
     56        1           0.000028793   -0.000081165    0.000028378
     57        1           0.000159205    0.000021345   -0.000001933
     58        6          -0.000423332    0.001223711   -0.000581426
     59        1           0.000336366    0.000245703   -0.000022521
     60        1          -0.000194402    0.000069834    0.000560209
     61        1           0.000091281   -0.000871851   -0.000515408
     62        6           0.000292060   -0.000041922   -0.000075396
     63        1          -0.000078656   -0.000007641   -0.000024255
     64        1           0.000026894   -0.000007946    0.000010582
     65        1           0.000011377   -0.000007679    0.000018564
     66       30          -0.001403052   -0.001483403    0.001697860
     67        6          -0.000439771    0.000193000    0.000066037
     68        1           0.000476869   -0.001425593    0.000191428
     69        1          -0.000044547    0.000098540    0.000265778
     70        6          -0.001241245    0.000403008    0.000232812
     71        1          -0.000233906   -0.000249256   -0.000480907
     72        1           0.000687448    0.000829213   -0.000383981
     73        8           0.000047796    0.000005072   -0.000380072
     74        6           0.001358897    0.001697010   -0.000567059
     75        7           0.002377773   -0.001563454    0.001343509
     76        1           0.000659182   -0.000028552    0.000405716
     77        1          -0.003707381   -0.001263277   -0.000019197
     78        6           0.000424284    0.000010942    0.000181167
     79        1          -0.000473115    0.000710325   -0.000213511
     80        1           0.000052731    0.000428908    0.000716864
     81        1          -0.000397608   -0.000257049   -0.000534828
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003707381 RMS     0.000533644

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003379565 RMS     0.000451135
 Search for a local minimum.
 Step number  25 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24   25
 DE= -6.27D-04 DEPred=-9.16D-04 R= 6.84D-01
 TightC=F SS=  1.41D+00  RLast= 3.22D-01 DXNew= 4.2426D+00 9.6704D-01
 Trust test= 6.84D-01 RLast= 3.22D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00148   0.00208   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00239   0.00261   0.00315   0.00412   0.00440
     Eigenvalues ---    0.00544   0.00547   0.00586   0.00708   0.00743
     Eigenvalues ---    0.00796   0.00841   0.00980   0.01027   0.01201
     Eigenvalues ---    0.01293   0.01306   0.01337   0.01366   0.01456
     Eigenvalues ---    0.01488   0.01560   0.01646   0.01805   0.01826
     Eigenvalues ---    0.01874   0.01904   0.01932   0.01954   0.02031
     Eigenvalues ---    0.02111   0.02156   0.02226   0.02267   0.02273
     Eigenvalues ---    0.02337   0.02686   0.02882   0.02988   0.03062
     Eigenvalues ---    0.03443   0.03478   0.03518   0.03690   0.03886
     Eigenvalues ---    0.04046   0.04099   0.04233   0.04425   0.04688
     Eigenvalues ---    0.04775   0.05072   0.05175   0.05380   0.05388
     Eigenvalues ---    0.05397   0.05417   0.05420   0.05458   0.05473
     Eigenvalues ---    0.05495   0.05518   0.05531   0.05624   0.05859
     Eigenvalues ---    0.06480   0.06849   0.06911   0.07228   0.07432
     Eigenvalues ---    0.07481   0.07521   0.07864   0.08100   0.08206
     Eigenvalues ---    0.08324   0.08512   0.08671   0.09297   0.09367
     Eigenvalues ---    0.09391   0.09547   0.09663   0.09732   0.09966
     Eigenvalues ---    0.10150   0.10557   0.10875   0.12110   0.12377
     Eigenvalues ---    0.12629   0.12735   0.12831   0.12919   0.13240
     Eigenvalues ---    0.13396   0.13733   0.14119   0.14750   0.14971
     Eigenvalues ---    0.15565   0.15772   0.15810   0.15939   0.15955
     Eigenvalues ---    0.15972   0.15987   0.15991   0.15992   0.15994
     Eigenvalues ---    0.15995   0.15996   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16009   0.16013   0.16029   0.16091   0.16104
     Eigenvalues ---    0.16205   0.16346   0.16605   0.17038   0.19151
     Eigenvalues ---    0.19860   0.20583   0.21183   0.21803   0.21904
     Eigenvalues ---    0.22187   0.22284   0.22371   0.22433   0.22789
     Eigenvalues ---    0.22871   0.22936   0.23520   0.23633   0.24348
     Eigenvalues ---    0.24747   0.24856   0.24910   0.25046   0.26612
     Eigenvalues ---    0.27704   0.27907   0.27913   0.28143   0.28202
     Eigenvalues ---    0.28236   0.28300   0.29152   0.29610   0.30681
     Eigenvalues ---    0.31074   0.31633   0.31751   0.32732   0.33582
     Eigenvalues ---    0.33630   0.33662   0.33671   0.33751   0.33756
     Eigenvalues ---    0.33767   0.33856   0.33913   0.33988   0.34027
     Eigenvalues ---    0.34033   0.34045   0.34052   0.34069   0.34093
     Eigenvalues ---    0.34113   0.34127   0.34165   0.34168   0.34244
     Eigenvalues ---    0.34286   0.34289   0.34300   0.34350   0.34667
     Eigenvalues ---    0.34757   0.35417   0.36255   0.36303   0.36309
     Eigenvalues ---    0.36346   0.36906   0.37119   0.37155   0.37242
     Eigenvalues ---    0.37262   0.37328   0.37841   0.39261   0.39772
     Eigenvalues ---    0.40145   0.41574   0.42405   0.42648   0.45163
     Eigenvalues ---    0.45230   0.45473   0.45604   0.45622   0.45659
     Eigenvalues ---    0.47783   0.48745   0.48918   0.49183   0.49482
     Eigenvalues ---    0.49906   0.54906   0.55379   0.56134   0.56625
     Eigenvalues ---    0.71509   0.71878   0.75268   0.797331000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24
 RFO step:  Lambda=-2.47771838D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.79053    0.20947
 Iteration  1 RMS(Cart)=  0.13035407 RMS(Int)=  0.00304561
 Iteration  2 RMS(Cart)=  0.00658013 RMS(Int)=  0.00023087
 Iteration  3 RMS(Cart)=  0.00001543 RMS(Int)=  0.00023070
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00023070
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00021   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00059   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00022   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00016   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00012   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00018   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00019   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00023   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00008   0.00000   0.00000   0.00000  -2.60749
    R1        2.91792  -0.00038  -0.00039   0.00154   0.00107   2.91900
    R2        2.07372   0.00039   0.00032  -0.00061  -0.00026   2.07346
    R3        2.07887   0.00010   0.00005  -0.00006   0.00009   2.07896
    R4        2.07449  -0.00003   0.00004  -0.00041  -0.00046   2.07403
    R5        2.91686  -0.00064  -0.00061   0.00104   0.00053   2.91739
    R6        2.07787   0.00008   0.00000   0.00004   0.00004   2.07791
    R7        2.07270  -0.00003   0.00002  -0.00010  -0.00007   2.07262
    R8        2.89183  -0.00022  -0.00020   0.00060   0.00042   2.89225
    R9        2.07417   0.00007   0.00016  -0.00050  -0.00034   2.07382
   R10        2.08086   0.00008   0.00012  -0.00036  -0.00024   2.08062
   R11        2.40995  -0.00016   0.00023  -0.00180  -0.00167   2.40829
   R12        2.52482  -0.00045  -0.00013   0.00086   0.00092   2.52574
   R13        4.15472   0.00060  -0.00603   0.05565   0.04946   4.20418
   R14        2.56120  -0.00072   0.00190  -0.02138  -0.01931   2.54188
   R15        2.91631   0.00005   0.00014  -0.00048  -0.00026   2.91604
   R16        2.07151   0.00001   0.00000  -0.00006  -0.00011   2.07140
   R17        2.07053   0.00000   0.00003  -0.00019  -0.00001   2.07051
   R18        2.07330  -0.00005  -0.00008   0.00014  -0.00009   2.07321
   R19        2.84406   0.00002   0.00015  -0.00116  -0.00116   2.84290
   R20        2.07974  -0.00002  -0.00001   0.00000  -0.00001   2.07974
   R21        2.08040  -0.00005  -0.00004   0.00010   0.00006   2.08046
   R22        2.61979  -0.00047  -0.00023  -0.00048  -0.00097   2.61882
   R23        2.65798   0.00004   0.00004   0.00012   0.00023   2.65821
   R24        2.65337   0.00011  -0.00029   0.00136   0.00087   2.65423
   R25        2.03489  -0.00006   0.00007  -0.00024  -0.00018   2.03471
   R26        2.59513  -0.00001   0.00023  -0.00086  -0.00051   2.59462
   R27        1.91272  -0.00005  -0.00004   0.00002  -0.00002   1.91270
   R28        2.53102  -0.00033   0.00001  -0.00048  -0.00045   2.53057
   R29        2.03624  -0.00007  -0.00010   0.00032   0.00021   2.03646
   R30        3.99240  -0.00027   0.00188  -0.01658  -0.01487   3.97753
   R31        2.91656  -0.00002  -0.00017   0.00052   0.00046   2.91703
   R32        2.07310  -0.00005  -0.00005   0.00007  -0.00005   2.07306
   R33        2.07231  -0.00005  -0.00010   0.00027   0.00020   2.07251
   R34        2.07028  -0.00002   0.00000  -0.00018  -0.00020   2.07008
   R35        2.84464   0.00023   0.00006   0.00110   0.00118   2.84582
   R36        2.07938  -0.00001   0.00001  -0.00002  -0.00001   2.07938
   R37        2.08003  -0.00013  -0.00006  -0.00011  -0.00016   2.07986
   R38        2.61886   0.00059   0.00039  -0.00003   0.00030   2.61916
   R39        2.65615  -0.00020  -0.00019   0.00062   0.00047   2.65662
   R40        2.64943  -0.00015  -0.00001   0.00061   0.00060   2.65003
   R41        2.03507  -0.00004  -0.00010   0.00031   0.00022   2.03529
   R42        2.60011  -0.00028  -0.00037   0.00113   0.00081   2.60092
   R43        1.91278  -0.00002  -0.00003   0.00008   0.00006   1.91284
   R44        2.52743   0.00007  -0.00016   0.00077   0.00061   2.52804
   R45        2.03620   0.00006   0.00013  -0.00046  -0.00033   2.03587
   R46        4.01153   0.00019  -0.00339   0.01882   0.01543   4.02696
   R47        1.86060   0.00007   0.00003  -0.00053  -0.00049   1.86010
   R48        2.09601   0.00045  -0.00128   0.01112   0.00998   2.10599
   R49        3.84975  -0.00088   0.00123  -0.00401  -0.00269   3.84706
   R50        2.39856  -0.00109  -0.00019   0.00038   0.00014   2.39870
   R51        2.58086  -0.00070  -0.00005  -0.00048  -0.00051   2.58035
   R52        2.86444   0.00023  -0.00019   0.00075   0.00056   2.86500
   R53        4.22653  -0.00059   0.00227  -0.02191  -0.01969   4.20684
   R54        2.76984   0.00025   0.00001   0.00043   0.00051   2.77035
   R55        1.91464  -0.00005  -0.00007   0.00026   0.00020   1.91483
   R56        2.89998   0.00008   0.00099  -0.00508  -0.00406   2.89592
   R57        2.07387   0.00053  -0.00012   0.00112   0.00100   2.07487
   R58        2.06932   0.00002  -0.00002   0.00023   0.00021   2.06953
   R59        2.42126  -0.00001  -0.00024   0.00229   0.00205   2.42331
   R60        2.54812   0.00085   0.00036  -0.00077  -0.00041   2.54771
   R61        4.63433   0.00162  -0.00916   0.10531   0.09616   4.73049
   R62        1.91696  -0.00004   0.00002  -0.00049  -0.00046   1.91650
   R63        2.79164   0.00050  -0.00068   0.00416   0.00348   2.79512
   R64        2.06701   0.00004  -0.00013   0.00026   0.00013   2.06714
   R65        2.06978  -0.00056   0.00002   0.00069   0.00070   2.07048
   R66        2.07253   0.00055   0.00014   0.00037   0.00052   2.07305
   R67        2.07223  -0.00003   0.00000  -0.00005  -0.00005   2.07218
   R68        2.06824   0.00001  -0.00002  -0.00002  -0.00004   2.06819
   R69        2.06878   0.00000  -0.00003   0.00008   0.00006   2.06884
   R70        4.03319  -0.00021  -0.00091   0.00215   0.00124   4.03443
   R71        2.08530  -0.00142  -0.00142   0.00120  -0.00022   2.08508
   R72        2.07537  -0.00011   0.00007  -0.00080  -0.00072   2.07465
   R73        2.92718  -0.00070   0.00119  -0.00820  -0.00701   2.92016
   R74        2.91858  -0.00075  -0.00025  -0.00434  -0.00459   2.91399
   R75        2.07969   0.00001  -0.00065   0.00301   0.00235   2.08205
   R76        2.07109  -0.00086  -0.00099   0.00236   0.00136   2.07246
   R77        2.87495   0.00034  -0.00212   0.00552   0.00340   2.87835
   R78        2.40782  -0.00098  -0.00037   0.00623   0.00585   2.41368
   R79        2.57030  -0.00338  -0.00084  -0.00523  -0.00607   2.56423
   R80        1.91072  -0.00064  -0.00015  -0.00155  -0.00170   1.90903
   R81        1.93672  -0.00295  -0.00166   0.00483   0.00317   1.93989
   R82        2.07733  -0.00078  -0.00080   0.00051  -0.00028   2.07704
   R83        2.07481  -0.00074  -0.00025  -0.00149  -0.00175   2.07306
   R84        2.07704  -0.00061  -0.00038  -0.00043  -0.00081   2.07623
    A1        1.92634   0.00021   0.00064  -0.00197  -0.00133   1.92502
    A2        1.93976  -0.00001   0.00014  -0.00034  -0.00023   1.93952
    A3        1.93889  -0.00009   0.00012  -0.00050  -0.00030   1.93859
    A4        1.89551  -0.00007  -0.00043   0.00131   0.00079   1.89630
    A5        1.88213  -0.00005  -0.00032   0.00144   0.00116   1.88330
    A6        1.87932   0.00000  -0.00019   0.00021   0.00001   1.87933
    A7        1.97364  -0.00025  -0.00085   0.00188   0.00131   1.97494
    A8        1.91120   0.00006   0.00004  -0.00013  -0.00015   1.91105
    A9        1.90681   0.00013   0.00019  -0.00011  -0.00005   1.90676
   A10        1.90100   0.00004   0.00041  -0.00143  -0.00109   1.89992
   A11        1.89445   0.00001   0.00000   0.00012   0.00005   1.89450
   A12        1.87410   0.00003   0.00027  -0.00044  -0.00013   1.87396
   A13        1.98544   0.00009   0.00008   0.00046   0.00056   1.98600
   A14        1.94602  -0.00031  -0.00066   0.00062   0.00005   1.94607
   A15        1.91075   0.00029   0.00164  -0.00288  -0.00135   1.90939
   A16        1.89221   0.00014  -0.00037   0.00118   0.00078   1.89299
   A17        1.86295  -0.00018   0.00008  -0.00123  -0.00114   1.86182
   A18        1.86059  -0.00002  -0.00080   0.00190   0.00110   1.86169
   A19        2.11934   0.00082   0.00068   0.00214   0.00264   2.12197
   A20        2.02707  -0.00076  -0.00072  -0.00120  -0.00172   2.02535
   A21        2.13631  -0.00005   0.00011  -0.00097  -0.00086   2.13545
   A22        1.80956   0.00000  -0.00001  -0.00524  -0.00538   1.80418
   A23        1.84590   0.00042  -0.00030   0.00541   0.00519   1.85109
   A24        1.94029  -0.00001   0.00008  -0.00017  -0.00009   1.94020
   A25        1.92222   0.00011   0.00009  -0.00026  -0.00027   1.92195
   A26        1.94032   0.00000   0.00008  -0.00031  -0.00018   1.94014
   A27        1.88762  -0.00007   0.00006  -0.00033  -0.00034   1.88728
   A28        1.88937   0.00000  -0.00026   0.00053   0.00040   1.88976
   A29        1.88214  -0.00004  -0.00007   0.00058   0.00050   1.88264
   A30        1.96720  -0.00015  -0.00012  -0.00121  -0.00174   1.96546
   A31        1.90429   0.00010   0.00013   0.00026   0.00056   1.90485
   A32        1.90762  -0.00001  -0.00006   0.00061   0.00063   1.90825
   A33        1.90822   0.00004   0.00004   0.00020   0.00034   1.90856
   A34        1.91499   0.00005   0.00009  -0.00013   0.00006   1.91505
   A35        1.85832  -0.00002  -0.00007   0.00037   0.00025   1.85857
   A36        2.31073  -0.00002  -0.00051   0.00098   0.00005   2.31077
   A37        2.14305   0.00017   0.00061  -0.00128  -0.00027   2.14278
   A38        1.82932  -0.00016  -0.00010   0.00032   0.00024   1.82956
   A39        1.91342   0.00016   0.00024  -0.00089  -0.00056   1.91286
   A40        2.25685  -0.00008  -0.00039   0.00174   0.00132   2.25817
   A41        2.11246  -0.00007   0.00017  -0.00094  -0.00080   2.11166
   A42        1.90016   0.00011  -0.00001   0.00033   0.00026   1.90041
   A43        2.18841  -0.00006   0.00004  -0.00042  -0.00036   2.18805
   A44        2.19439  -0.00005  -0.00001   0.00004   0.00006   2.19446
   A45        1.91451  -0.00010  -0.00012  -0.00020  -0.00042   1.91410
   A46        2.17950   0.00015   0.00025  -0.00054  -0.00024   2.17926
   A47        2.18873  -0.00005  -0.00012   0.00074   0.00067   2.18940
   A48        1.86733  -0.00002  -0.00001   0.00041   0.00046   1.86779
   A49        2.15210  -0.00025   0.00231  -0.01854  -0.01678   2.13531
   A50        2.25074   0.00028  -0.00234   0.01893   0.01708   2.26783
   A51        1.94130  -0.00001   0.00002  -0.00016  -0.00015   1.94115
   A52        1.94053  -0.00009  -0.00002   0.00009   0.00001   1.94054
   A53        1.92435  -0.00005  -0.00027   0.00097   0.00068   1.92503
   A54        1.89007   0.00007   0.00016  -0.00026  -0.00008   1.88999
   A55        1.88076   0.00002  -0.00009   0.00063   0.00061   1.88137
   A56        1.88477   0.00007   0.00021  -0.00130  -0.00109   1.88368
   A57        1.96499   0.00051   0.00084   0.00073   0.00158   1.96658
   A58        1.90538  -0.00004   0.00007  -0.00046  -0.00035   1.90503
   A59        1.90738  -0.00029  -0.00046  -0.00013  -0.00064   1.90674
   A60        1.91174  -0.00021  -0.00021   0.00048   0.00027   1.91201
   A61        1.91394  -0.00006  -0.00033  -0.00018  -0.00051   1.91343
   A62        1.85726   0.00008   0.00004  -0.00052  -0.00047   1.85679
   A63        2.30966   0.00002   0.00073  -0.00147  -0.00079   2.30887
   A64        2.14669  -0.00013  -0.00090   0.00197   0.00117   2.14785
   A65        1.82683   0.00011   0.00016  -0.00052  -0.00039   1.82645
   A66        1.91811  -0.00024  -0.00041   0.00120   0.00084   1.91895
   A67        2.24863   0.00010   0.00029  -0.00099  -0.00072   2.24791
   A68        2.11612   0.00014   0.00014  -0.00020  -0.00009   2.11603
   A69        1.89914  -0.00010  -0.00003  -0.00001  -0.00004   1.89910
   A70        2.18939   0.00007  -0.00009   0.00054   0.00044   2.18984
   A71        2.19446   0.00003   0.00011  -0.00048  -0.00037   2.19409
   A72        1.91553   0.00025   0.00011   0.00031   0.00040   1.91592
   A73        2.18196  -0.00019  -0.00053   0.00177   0.00125   2.18320
   A74        2.18546  -0.00006   0.00043  -0.00204  -0.00160   2.18386
   A75        1.86516  -0.00002   0.00017  -0.00097  -0.00081   1.86435
   A76        2.16338  -0.00019  -0.00091   0.00442   0.00329   2.16667
   A77        2.24924   0.00022   0.00065  -0.00196  -0.00116   2.24808
   A78        1.75740   0.00034  -0.00022   0.00176   0.00109   1.75849
   A79        2.07582  -0.00063   0.00281  -0.02683  -0.02411   2.05171
   A80        2.04639  -0.00004   0.00107  -0.00943  -0.00842   2.03796
   A81        2.06739  -0.00038   0.00189  -0.01738  -0.01521   2.05218
   A82        2.12895  -0.00045  -0.00156   0.00346   0.00193   2.13088
   A83        2.11103   0.00010   0.00082  -0.00247  -0.00167   2.10937
   A84        2.04305   0.00035   0.00073  -0.00103  -0.00032   2.04273
   A85        2.36812   0.00055   0.00106  -0.00513  -0.00430   2.36382
   A86        2.14539   0.00076  -0.00149   0.00562   0.00429   2.14968
   A87        2.06953  -0.00047   0.00104  -0.00461  -0.00366   2.06587
   A88        2.06592  -0.00028   0.00054  -0.00164  -0.00119   2.06472
   A89        1.99577  -0.00009  -0.00024   0.00285   0.00259   1.99836
   A90        1.90752   0.00039   0.00051  -0.00141  -0.00084   1.90669
   A91        1.89535  -0.00030  -0.00021   0.00072   0.00045   1.89581
   A92        1.82020   0.00006   0.00101  -0.00506  -0.00407   1.81612
   A93        1.93914   0.00006  -0.00058   0.00149   0.00094   1.94008
   A94        1.90315  -0.00010  -0.00045   0.00115   0.00070   1.90385
   A95        2.10924  -0.00037   0.00074  -0.00397  -0.00331   2.10593
   A96        2.02437  -0.00113  -0.00226   0.00701   0.00480   2.02917
   A97        2.14804   0.00150   0.00160  -0.00339  -0.00176   2.14628
   A98        2.01982  -0.00011  -0.00219   0.00291   0.00049   2.02031
   A99        2.06090  -0.00065  -0.00171   0.00601   0.00430   2.06520
   A100       2.16283   0.00100   0.00261  -0.00799  -0.00538   2.15745
   A101       2.04042  -0.00025  -0.00059   0.00278   0.00218   2.04260
   A102       1.89458  -0.00021  -0.00017  -0.00173  -0.00190   1.89268
   A103       1.91758  -0.00057  -0.00080   0.00547   0.00467   1.92225
   A104       1.90740   0.00068   0.00157  -0.00484  -0.00328   1.90412
   A105       1.89470   0.00007  -0.00151   0.00402   0.00252   1.89722
   A106       1.91271   0.00037   0.00178  -0.01007  -0.00831   1.90440
   A107       1.93636  -0.00034  -0.00089   0.00696   0.00607   1.94243
   A108       1.90364  -0.00014   0.00008  -0.00056  -0.00048   1.90316
   A109       1.90642   0.00005   0.00011  -0.00031  -0.00020   1.90622
   A110       1.97592   0.00005  -0.00030   0.00130   0.00100   1.97693
   A111       1.87493   0.00002   0.00006  -0.00050  -0.00044   1.87449
   A112       1.89284   0.00003   0.00008  -0.00047  -0.00039   1.89246
   A113       1.90741  -0.00001  -0.00002   0.00044   0.00043   1.90783
   A114       1.77588  -0.00003  -0.00217   0.01968   0.01735   1.79323
   A115       1.64948   0.00042  -0.00163   0.01303   0.01149   1.66098
   A116       1.55922   0.00010  -0.00227   0.01403   0.01200   1.57122
   A117       1.63812  -0.00045   0.00199  -0.01660  -0.01482   1.62329
   A118       1.50351   0.00011   0.00111  -0.01483  -0.01380   1.48971
   A119       1.50185  -0.00119   0.00441  -0.02627  -0.02162   1.48023
   A120       1.51902   0.00025   0.00110  -0.00756  -0.00620   1.51282
   A121       1.69095  -0.00047   0.00197  -0.01310  -0.01136   1.67959
   A122       1.36405   0.00074  -0.00002  -0.01133  -0.01107   1.35298
   A123       1.55606   0.00018  -0.00395   0.03503   0.03129   1.58734
   A124       1.47289  -0.00009  -0.00077   0.01092   0.00996   1.48285
   A125       1.62850   0.00025   0.00101  -0.00603  -0.00492   1.62358
   A126       1.83956   0.00006   0.00146  -0.00362  -0.00217   1.83739
   A127       1.93031   0.00032  -0.00024   0.00196   0.00170   1.93201
   A128       1.92360  -0.00054  -0.00219   0.00494   0.00274   1.92634
   A129       1.87928  -0.00028  -0.00230   0.01019   0.00789   1.88718
   A130       1.90519   0.00024   0.00019   0.00215   0.00235   1.90755
   A131       1.97987   0.00020   0.00299  -0.01467  -0.01168   1.96819
   A132       1.92335  -0.00073  -0.00246   0.00763   0.00514   1.92849
   A133       1.92571  -0.00016  -0.00106   0.00204   0.00099   1.92670
   A134       2.02624   0.00099  -0.00082   0.00155   0.00072   2.02695
   A135       1.86002   0.00035   0.00444  -0.01675  -0.01229   1.84773
   A136       1.85308   0.00034   0.00104   0.00651   0.00753   1.86061
   A137       1.86691  -0.00080  -0.00055  -0.00291  -0.00344   1.86347
   A138       2.40779  -0.00085   0.00438  -0.05236  -0.04794   2.35985
   A139       2.10055   0.00047   0.00190  -0.01257  -0.01066   2.08989
   A140       2.07047   0.00116  -0.00071   0.00434   0.00363   2.07410
   A141       2.11200  -0.00163  -0.00133   0.00847   0.00715   2.11915
   A142       2.10204   0.00080   0.00166  -0.01513  -0.01595   2.08610
   A143       2.07784  -0.00122  -0.00371   0.00070  -0.00549   2.07235
   A144       2.09110   0.00014  -0.00104  -0.00299  -0.00663   2.08447
   A145       1.93372  -0.00050   0.00037  -0.00439  -0.00403   1.92969
   A146       1.93675  -0.00015  -0.00178   0.00444   0.00265   1.93940
   A147       1.94575   0.00034   0.00132  -0.00309  -0.00178   1.94397
   A148       1.87924   0.00033   0.00082  -0.00033   0.00049   1.87972
   A149       1.87938   0.00024   0.00122  -0.00538  -0.00417   1.87521
   A150       1.88646  -0.00024  -0.00195   0.00887   0.00691   1.89337
   A151       2.93769  -0.00034  -0.00189   0.01232   0.01014   2.94783
   A152       3.27773  -0.00121   0.00225  -0.00659  -0.00427   3.27346
   A153       3.42536   0.00039  -0.00380   0.03271   0.02884   3.45420
   A154       3.19734  -0.00035  -0.00028  -0.00257  -0.00282   3.19452
   A155       3.15070  -0.00020   0.00137  -0.01410  -0.01280   3.13790
   A156       3.26115  -0.00011   0.00304  -0.02333  -0.02041   3.24073
   A157       3.19006  -0.00033   0.00256  -0.02481  -0.02223   3.16783
   A158       3.25171  -0.00030  -0.00212   0.02271   0.02055   3.27226
    D1        1.06211   0.00002  -0.00141   0.00499   0.00348   1.06560
    D2       -3.09775  -0.00005  -0.00143   0.00434   0.00287  -3.09488
    D3       -1.04971   0.00009  -0.00098   0.00367   0.00259  -1.04712
    D4       -1.04207  -0.00003  -0.00138   0.00488   0.00353  -1.03854
    D5        1.08125  -0.00010  -0.00140   0.00423   0.00291   1.08417
    D6        3.12929   0.00004  -0.00095   0.00356   0.00264   3.13192
    D7       -3.13424   0.00004  -0.00131   0.00518   0.00388  -3.13036
    D8       -1.01091  -0.00003  -0.00134   0.00453   0.00326  -1.00765
    D9        1.03712   0.00011  -0.00089   0.00386   0.00298   1.04011
   D10       -1.19612  -0.00002  -0.00140   0.00489   0.00350  -1.19262
   D11        0.95028  -0.00001  -0.00235   0.00728   0.00500   0.95527
   D12        3.00479  -0.00004  -0.00271   0.00818   0.00553   3.01032
   D13        2.95801   0.00004  -0.00117   0.00481   0.00360   2.96161
   D14       -1.17878   0.00005  -0.00212   0.00721   0.00510  -1.17368
   D15        0.87574   0.00001  -0.00248   0.00811   0.00564   0.88137
   D16        0.92269  -0.00002  -0.00172   0.00605   0.00433   0.92702
   D17        3.06909  -0.00001  -0.00267   0.00845   0.00582   3.07491
   D18       -1.15959  -0.00005  -0.00302   0.00935   0.00636  -1.15322
   D19       -0.50124  -0.00004  -0.00167   0.02236   0.02085  -0.48039
   D20        2.67255  -0.00046  -0.00483   0.02345   0.01880   2.69134
   D21       -2.67681   0.00019  -0.00059   0.02032   0.01979  -2.65702
   D22        0.49697  -0.00022  -0.00375   0.02141   0.01774   0.51471
   D23        1.60802   0.00025   0.00048   0.01817   0.01871   1.62673
   D24       -1.50137  -0.00017  -0.00268   0.01926   0.01666  -1.48472
   D25       -3.02120  -0.00038   0.00190  -0.00374  -0.00175  -3.02296
   D26        0.08616   0.00005   0.00525  -0.00490   0.00042   0.08658
   D27        3.07598   0.00027  -0.00113   0.00591   0.00463   3.08061
   D28       -0.03308  -0.00017  -0.00433   0.00694   0.00249  -0.03059
   D29       -0.17986   0.00005  -0.00379  -0.02066  -0.02439  -0.20426
   D30       -0.09061   0.00005   0.00169  -0.02693  -0.02543  -0.11604
   D31        2.13729  -0.00066   0.00571  -0.06773  -0.06196   2.07533
   D32       -1.02873  -0.00003   0.00010  -0.00017  -0.00022  -1.02895
   D33        1.09456  -0.00001   0.00016  -0.00054  -0.00054   1.09402
   D34        3.12016   0.00002   0.00011   0.00038   0.00043   3.12059
   D35       -3.12064  -0.00001  -0.00010   0.00052   0.00045  -3.12020
   D36       -0.99735   0.00000  -0.00004   0.00015   0.00012  -0.99723
   D37        1.02825   0.00003  -0.00009   0.00108   0.00109   1.02934
   D38        1.07747  -0.00004  -0.00012   0.00017   0.00011   1.07758
   D39       -3.08242  -0.00002  -0.00006  -0.00020  -0.00022  -3.08264
   D40       -1.05682   0.00001  -0.00011   0.00072   0.00075  -1.05607
   D41       -0.06807   0.00016  -0.00256   0.02154   0.01904  -0.04903
   D42        3.05691   0.00017  -0.00296   0.02364   0.02077   3.07768
   D43       -2.18913   0.00010  -0.00267   0.02188   0.01925  -2.16988
   D44        0.93585   0.00012  -0.00307   0.02398   0.02097   0.95682
   D45        2.06207   0.00008  -0.00265   0.02139   0.01871   2.08078
   D46       -1.09613   0.00009  -0.00305   0.02349   0.02044  -1.07570
   D47        3.12071   0.00024   0.00090  -0.00250  -0.00153   3.11918
   D48        0.01167  -0.00005  -0.00025   0.00039   0.00015   0.01181
   D49       -0.00644   0.00023   0.00124  -0.00432  -0.00303  -0.00947
   D50       -3.11548  -0.00007   0.00009  -0.00143  -0.00135  -3.11683
   D51       -3.12098  -0.00021  -0.00066   0.00142   0.00071  -3.12027
   D52       -0.00128  -0.00004   0.00033  -0.00128  -0.00096  -0.00225
   D53        0.00793  -0.00020  -0.00097   0.00304   0.00203   0.00996
   D54        3.12762  -0.00003   0.00002   0.00034   0.00036   3.12798
   D55        0.00262  -0.00017  -0.00107   0.00407   0.00297   0.00560
   D56       -2.98009  -0.00025  -0.00052  -0.00304  -0.00364  -2.98374
   D57        3.11482   0.00010  -0.00004   0.00152   0.00151   3.11633
   D58        0.13210   0.00001   0.00051  -0.00559  -0.00511   0.12699
   D59       -0.00667   0.00011   0.00034  -0.00061  -0.00024  -0.00691
   D60        3.10423   0.00017   0.00067  -0.00035   0.00035   3.10458
   D61       -3.12626  -0.00006  -0.00066   0.00211   0.00144  -3.12482
   D62       -0.01537   0.00000  -0.00033   0.00237   0.00203  -0.01333
   D63        0.00251   0.00004   0.00044  -0.00208  -0.00164   0.00087
   D64        2.97324   0.00006   0.00044   0.00084   0.00132   2.97455
   D65       -3.10818  -0.00003   0.00010  -0.00231  -0.00222  -3.11040
   D66       -0.13746  -0.00001   0.00010   0.00061   0.00074  -0.13672
   D67       -2.05992   0.00009  -0.00456   0.04349   0.03907  -2.02086
   D68        1.03320   0.00042  -0.00712   0.06830   0.06130   1.09450
   D69        2.72361  -0.00004  -0.00530   0.05623   0.05096   2.77457
   D70       -0.52809   0.00025  -0.00318   0.03352   0.03041  -0.49769
   D71        1.27750   0.00003  -0.00425   0.03770   0.03354   1.31104
   D72       -1.91256   0.00036  -0.00682   0.06251   0.05577  -1.85679
   D73       -0.22215  -0.00010  -0.00499   0.05044   0.04543  -0.17672
   D74        2.80933   0.00019  -0.00287   0.02773   0.02488   2.83421
   D75       -1.05868  -0.00001  -0.00025   0.00549   0.00527  -1.05341
   D76        3.09743  -0.00005  -0.00060   0.00471   0.00412   3.10155
   D77        1.07261   0.00004  -0.00043   0.00566   0.00524   1.07785
   D78        1.04924   0.00001  -0.00006   0.00510   0.00508   1.05432
   D79       -1.07783  -0.00003  -0.00041   0.00433   0.00393  -1.07391
   D80       -3.10265   0.00007  -0.00024   0.00527   0.00504  -3.09761
   D81        3.13914   0.00000   0.00002   0.00416   0.00416  -3.13988
   D82        1.01206  -0.00004  -0.00033   0.00339   0.00301   1.01507
   D83       -1.01276   0.00005  -0.00016   0.00434   0.00413  -1.00863
   D84        0.11538  -0.00008   0.00341  -0.03892  -0.03557   0.07982
   D85       -3.02212  -0.00016   0.00036  -0.03299  -0.03272  -3.05484
   D86        2.23885   0.00005   0.00392  -0.03868  -0.03476   2.20409
   D87       -0.89865  -0.00002   0.00087  -0.03275  -0.03191  -0.93056
   D88       -2.01220  -0.00001   0.00366  -0.03912  -0.03547  -2.04766
   D89        1.13349  -0.00008   0.00061  -0.03320  -0.03262   1.10087
   D90       -3.13576  -0.00013  -0.00222   0.00458   0.00230  -3.13346
   D91       -0.02176   0.00008  -0.00131   0.00490   0.00359  -0.01817
   D92        0.00228  -0.00007   0.00044  -0.00056  -0.00016   0.00212
   D93        3.11629   0.00014   0.00134  -0.00024   0.00112   3.11741
   D94        3.13531   0.00007   0.00151  -0.00262  -0.00105   3.13426
   D95        0.01370   0.00001   0.00229  -0.00506  -0.00274   0.01095
   D96       -0.00316   0.00002  -0.00082   0.00191   0.00113  -0.00203
   D97       -3.12477  -0.00004  -0.00004  -0.00053  -0.00056  -3.12533
   D98       -0.00056   0.00010   0.00011  -0.00102  -0.00088  -0.00144
   D99        3.03817   0.00017  -0.00072   0.01302   0.01240   3.05056
   D100      -3.11702  -0.00009  -0.00072  -0.00130  -0.00204  -3.11906
   D101      -0.07829  -0.00003  -0.00155   0.01274   0.01124  -0.06706
   D102       0.00297   0.00004   0.00093  -0.00265  -0.00174   0.00123
   D103      -3.11624  -0.00003   0.00060  -0.00450  -0.00392  -3.12016
   D104       3.12451   0.00011   0.00014  -0.00020  -0.00003   3.12447
   D105       0.00530   0.00003  -0.00018  -0.00204  -0.00221   0.00309
   D106      -0.00148  -0.00008  -0.00063   0.00224   0.00159   0.00011
   D107      -3.03345  -0.00012   0.00038  -0.01323  -0.01286  -3.04631
   D108       3.11767  -0.00001  -0.00032   0.00414   0.00381   3.12148
   D109       0.08570  -0.00005   0.00069  -0.01132  -0.01064   0.07506
   D110       0.38044  -0.00019   0.00318  -0.04095  -0.03796   0.34248
   D111       1.92537  -0.00006   0.00124  -0.03113  -0.03003   1.89533
   D112      -2.88071  -0.00009   0.00014  -0.01762  -0.01754  -2.89825
   D113      -1.24841   0.00022   0.00086  -0.02165  -0.02068  -1.26909
   D114      -2.88771  -0.00013   0.00210  -0.02349  -0.02153  -2.90923
   D115      -1.34278   0.00000   0.00016  -0.01367  -0.01360  -1.35638
   D116       0.13433  -0.00003  -0.00094  -0.00016  -0.00111   0.13322
   D117       1.76663   0.00028  -0.00023  -0.00419  -0.00425   1.76238
   D118       0.12940   0.00005   0.00043   0.03027   0.03045   0.15985
   D119      -2.13173   0.00025  -0.00284   0.06020   0.05693  -2.07480
   D120      -0.09198   0.00006   0.00544  -0.04319  -0.03752  -0.12950
   D121      -1.66060  -0.00006   0.00779  -0.05791  -0.05000  -1.71060
   D122      -3.10514  -0.00018   0.00904  -0.07048  -0.06134   3.11671
   D123       1.54519  -0.00038   0.00717  -0.05723  -0.04968   1.49551
   D124      -2.21334   0.00019   0.00200  -0.01138  -0.00929  -2.22264
   D125       2.50122   0.00008   0.00436  -0.02609  -0.02177   2.47945
   D126       1.05668  -0.00005   0.00561  -0.03866  -0.03311   1.02357
   D127      -0.57618  -0.00025   0.00374  -0.02542  -0.02145  -0.59762
   D128       0.82752  -0.00041   0.00033   0.00578   0.00602   0.83353
   D129      -2.33370  -0.00040  -0.00004   0.00319   0.00309  -2.33062
   D130       0.12044  -0.00034  -0.00293   0.01186   0.00895   0.12939
   D131      -3.09610  -0.00023  -0.00136   0.00180   0.00049  -3.09561
   D132      -3.00225  -0.00034  -0.00257   0.01437   0.01179  -2.99047
   D133       0.06439  -0.00024  -0.00100   0.00431   0.00333   0.06773
   D134      -1.16582   0.00000  -0.00046   0.00585   0.00537  -1.16045
   D135       0.87867  -0.00002  -0.00028   0.00476   0.00446   0.88312
   D136       3.00831   0.00003  -0.00042   0.00599   0.00554   3.01385
   D137       1.95708   0.00000  -0.00084   0.00343   0.00261   1.95969
   D138      -2.28162  -0.00002  -0.00066   0.00234   0.00170  -2.27992
   D139      -0.15198   0.00003  -0.00081   0.00357   0.00278  -0.14919
   D140       3.12334  -0.00053   0.00538  -0.03114  -0.02584   3.09750
   D141       1.34618  -0.00049   0.00742  -0.05026  -0.04261   1.30356
   D142      -1.51119  -0.00009   0.00343  -0.01630  -0.01293  -1.52412
   D143      -0.16182   0.00071   0.00304  -0.02454  -0.02139  -0.18321
   D144      -0.09391  -0.00071   0.00699   0.00487   0.01152  -0.08239
   D145      -1.50644  -0.00023   0.00216  -0.03466  -0.03247  -1.53891
   D146       0.52605   0.00006   0.00363  -0.04024  -0.03657   0.48947
   D147       2.60034  -0.00001   0.00325  -0.03924  -0.03594   2.56441
   D148       1.70996  -0.00033   0.00057  -0.02450  -0.02392   1.68603
   D149      -2.54075  -0.00004   0.00204  -0.03008  -0.02802  -2.56877
   D150      -0.46645  -0.00010   0.00166  -0.02908  -0.02739  -0.49384
   D151       0.76135   0.00062   0.00138   0.01830   0.01977   0.78112
   D152      -2.43791   0.00062   0.00315   0.01154   0.01478  -2.42313
   D153      -1.32096   0.00015   0.00022   0.02182   0.02208  -1.29888
   D154       1.76296   0.00015   0.00199   0.01507   0.01709   1.78006
   D155       2.91434   0.00020   0.00046   0.02261   0.02311   2.93744
   D156      -0.28492   0.00020   0.00223   0.01585   0.01812  -0.26680
   D157       0.84904  -0.00110   0.00243  -0.04568  -0.04310   0.80594
   D158      -2.23069  -0.00101   0.00064  -0.03878  -0.03798  -2.26867
   D159       0.00656  -0.00035  -0.00932   0.04617   0.03687   0.04342
   D160      -2.91979  -0.00085  -0.01101   0.04128   0.03027  -2.88952
   D161       3.08907  -0.00042  -0.00754   0.03924   0.03170   3.12077
   D162       0.16272  -0.00092  -0.00923   0.03435   0.02510   0.18783
   D163      -2.61869  -0.00048  -0.00400   0.04946   0.04584  -2.57284
   D164       0.60609  -0.00081  -0.00105   0.02182   0.02049   0.62658
   D165      -1.10887  -0.00025  -0.00326   0.03631   0.03312  -1.07575
   D166       2.14968  -0.00064  -0.00532   0.05823   0.05297   2.20265
   D167      -2.96050   0.00046   0.00715  -0.09562  -0.08846  -3.04897
   D168      -0.89105   0.00009   0.00477  -0.08861  -0.08384  -0.97489
   D169       1.23735  -0.00026   0.00417  -0.07960  -0.07544   1.16191
   D170       0.39402   0.00001   0.00560  -0.10085  -0.09524   0.29878
   D171       2.46348  -0.00036   0.00322  -0.09383  -0.09061   2.37286
   D172      -1.69131  -0.00071   0.00261  -0.08483  -0.08222  -1.77353
   D173       3.05998  -0.00003   0.00167   0.04028   0.04191   3.10189
   D174      -1.45014  -0.00003  -0.00051   0.06023   0.05964  -1.39050
   D175       1.41131  -0.00047   0.00362   0.02473   0.02860   1.43991
   D176       0.04850  -0.00122   0.00394   0.03374   0.03787   0.08637
   D177       1.05433   0.00033  -0.00938   0.04652   0.03715   1.09148
   D178       3.10364   0.00022  -0.00607   0.03185   0.02578   3.12942
   D179      -1.05246  -0.00025  -0.00825   0.03076   0.02251  -1.02995
   D180      -0.94715   0.00025  -0.00971   0.04410   0.03438  -0.91277
   D181       1.10216   0.00014  -0.00640   0.02942   0.02301   1.12517
   D182      -3.05394  -0.00033  -0.00858   0.02833   0.01974  -3.03420
   D183      -3.05731   0.00002  -0.01022   0.04356   0.03335  -3.02395
   D184      -1.00800  -0.00009  -0.00691   0.02889   0.02199  -0.98602
   D185       1.11909  -0.00056  -0.00909   0.02780   0.01871   1.13780
   D186      -3.09868   0.00019  -0.00577   0.10198   0.09621  -3.00247
   D187      -1.01204   0.00018  -0.00567   0.10159   0.09591  -0.91612
   D188       1.09174   0.00000  -0.00846   0.11378   0.10532   1.19706
   D189      -1.08618   0.00010  -0.00513   0.10162   0.09649  -0.98968
   D190       1.00047   0.00008  -0.00503   0.10122   0.09619   1.09666
   D191       3.10425  -0.00009  -0.00782   0.11342   0.10560  -3.07334
   D192       1.00933   0.00004  -0.00597   0.10649   0.10052   1.10985
   D193       3.09597   0.00002  -0.00586   0.10609   0.10022  -3.08699
   D194      -1.08344  -0.00015  -0.00865   0.11829   0.10963  -0.97381
   D195      -2.45751  -0.00029   0.00451  -0.00954  -0.00502  -2.46253
   D196       0.70385   0.00013   0.00938  -0.02307  -0.01367   0.69017
   D197       1.68161  -0.00025   0.00743  -0.02546  -0.01805   1.66355
   D198      -1.44023   0.00017   0.01231  -0.03900  -0.02670  -1.46692
   D199      -0.29957  -0.00045   0.00213  -0.00808  -0.00595  -0.30552
   D200       2.86179  -0.00002   0.00701  -0.02162  -0.01460   2.84719
   D201      -2.94857  -0.00105   0.00588  -0.13695  -0.13107  -3.07964
   D202       0.17278  -0.00145   0.00090  -0.12314  -0.12224   0.05054
   D203       0.04790  -0.00041  -0.00707   0.00617  -0.00123   0.04667
   D204       3.02199  -0.00231  -0.02403  -0.11266  -0.13634   2.88565
   D205      -3.07380  -0.00001  -0.00225  -0.00722  -0.00982  -3.08362
   D206      -0.09971  -0.00190  -0.01921  -0.12605  -0.14493  -0.24464
         Item               Value     Threshold  Converged?
 Maximum Force            0.003380     0.000450     NO 
 RMS     Force            0.000454     0.000300     NO 
 Maximum Displacement     0.684289     0.001800     NO 
 RMS     Displacement     0.131541     0.001200     NO 
 Predicted change in Energy=-7.021073D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.619004   -1.347613    1.020324
      2          6           0        6.138506   -0.184117    0.147176
      3          6           0        5.249729    1.075897    0.223413
      4          6           0        3.872122    0.899510   -0.419674
      5          8           0        3.680038    0.071917   -1.369576
      6          8           0        2.900082    1.687621    0.049814
      7          6           0        2.560021   -4.681186   -2.021552
      8          6           0        1.302472   -4.591362   -2.911310
      9          6           0        0.433345   -3.412654   -2.567103
     10          6           0        0.524663   -2.439634   -1.584560
     11          7           0       -0.726492   -3.084318   -3.292138
     12          6           0       -1.280840   -1.949462   -2.753657
     13          7           0       -0.542905   -1.536321   -1.715384
     14          6           0       -4.558872   -3.610859    2.049276
     15          6           0       -4.910651   -2.153254    2.415897
     16          6           0       -3.982322   -1.153851    1.777722
     17          6           0       -2.941175   -1.293091    0.873497
     18          7           0       -4.040038    0.225355    2.043797
     19          6           0       -3.058990    0.859219    1.315721
     20          7           0       -2.377116   -0.039416    0.596580
     21          1           0        4.619194   -1.655078    0.689034
     22          1           0        5.564123   -1.054781    2.079355
     23          1           0        6.281035   -2.220136    0.949677
     24          1           0        7.158987    0.081392    0.458959
     25          1           0        6.190332   -0.511750   -0.898245
     26          1           0        5.109394    1.407009    1.260235
     27          1           0        5.742994    1.904109   -0.308553
     28          1           0        3.172812   -3.776645   -2.109939
     29          1           0        3.172838   -5.538803   -2.320618
     30          1           0        2.290023   -4.812063   -0.966285
     31          1           0        1.610577   -4.521787   -3.965559
     32          1           0        0.721524   -5.521695   -2.816300
     33          1           0        1.276015   -2.303715   -0.825394
     34          1           0       -1.079533   -3.591591   -4.093698
     35          1           0       -2.159632   -1.453803   -3.132299
     36          1           0       -4.619573   -3.773554    0.966092
     37          1           0       -3.545555   -3.869171    2.379832
     38          1           0       -5.257580   -4.303170    2.531460
     39          1           0       -4.879407   -2.038591    3.509818
     40          1           0       -5.946991   -1.942449    2.111075
     41          1           0       -2.550393   -2.192214    0.427561
     42          1           0       -4.686697    0.674211    2.680170
     43          1           0       -2.857676    1.917354    1.337487
     44          8           0        1.040836    1.061306   -1.414490
     45          1           0        1.587051    0.487717   -1.998901
     46          1           0        1.813619    1.424276   -0.698224
     47          6           0       -2.704088    2.183430   -2.233071
     48          8           0       -2.057160    1.098148   -2.111181
     49          7           0       -2.115122    3.402705   -2.057076
     50          6           0       -0.671369    3.576703   -1.871396
     51          6           0       -0.202711    3.487751   -0.415075
     52          8           0       -0.638772    2.561190    0.356793
     53          7           0        0.732849    4.380511   -0.033868
     54          1           0       -0.140574    2.756767   -2.372903
     55          1           0       -0.372453    4.527391   -2.325478
     56          1           0       -2.693667    4.231552   -2.128106
     57          1           0        1.040122    5.073085   -0.708006
     58          6           0        1.520612    4.259442    1.212143
     59          1           0        2.133133    5.158934    1.323087
     60          1           0        0.850873    4.181737    2.075775
     61          1           0        2.177815    3.384247    1.137672
     62          6           0       -4.171891    2.175357   -2.612584
     63          1           0       -4.274430    1.798612   -3.637263
     64          1           0       -4.710248    1.485811   -1.954936
     65          1           0       -4.637843    3.164599   -2.559289
     66         30           0       -0.646002    0.252705   -0.611293
     67          6           0        1.510454   -0.882056    4.540762
     68          1           0        1.677436    0.151373    4.889443
     69          1           0        2.264562   -1.487889    5.059973
     70          6           0        1.767056   -0.993840    3.021037
     71          1           0        2.817276   -0.755287    2.788584
     72          1           0        1.611757   -2.025228    2.682118
     73          8           0        0.473989   -0.555622    1.016638
     74          6           0        0.910914   -0.104466    2.128822
     75          7           0        0.640491    1.162145    2.533589
     76          1           0        1.042096    1.506148    3.394348
     77          1           0        0.266481    1.829714    1.849293
     78          6           0        0.102748   -1.364216    4.945370
     79          1           0       -0.016286   -2.434786    4.726778
     80          1           0       -0.070360   -1.221804    6.019242
     81          1           0       -0.679311   -0.826204    4.392152
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0950985      0.0766723      0.0703955
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4810.2615113136 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33057 LenP2D=  119203.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999599    0.025309    0.011979    0.004124 Ang=   3.24 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98379843     A.U. after   12 cycles
            NFock= 12  Conv=0.62D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33057 LenP2D=  119203.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000330469   -0.000183081   -0.000547829
      3        6           0.000111716   -0.000989411    0.000356751
      4        6          -0.000844765   -0.000154997    0.001094519
      5        8          -0.000280327    0.000291890   -0.000594723
      6        8           0.000579124   -0.000119917    0.000373639
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000179616   -0.000256631   -0.000090897
      9        6           0.000608787   -0.000184547   -0.000407377
     10        6          -0.000383467    0.000205547    0.000954658
     11        7          -0.000252232    0.000216887    0.000081143
     12        6          -0.000029647    0.000369583    0.000298391
     13        7           0.000274334   -0.000716085   -0.000598874
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000024102    0.000038655    0.000178069
     16        6          -0.000067115    0.000348123   -0.000406314
     17        6          -0.001079502   -0.000360110    0.000281813
     18        7           0.000026039    0.000152462    0.000409557
     19        6           0.000111475   -0.000781624   -0.000027786
     20        7           0.000128471    0.000745795   -0.000310598
     21        1           0.000329884   -0.000298267    0.000029318
     22        1          -0.000014949    0.000045137   -0.000127135
     23        1          -0.000058770   -0.000075096    0.000021701
     24        1          -0.000035752    0.000069051   -0.000107879
     25        1           0.000167072    0.000006910   -0.000016387
     26        1          -0.000110742    0.000002521   -0.000174735
     27        1           0.000116744    0.000366242   -0.000172618
     28        1          -0.000041368    0.000035277    0.000047438
     29        1          -0.000115198    0.000011832   -0.000088029
     30        1          -0.000024515    0.000015996    0.000039960
     31        1          -0.000067738    0.000028664   -0.000038611
     32        1          -0.000060527    0.000055242    0.000072730
     33        1           0.000156685   -0.000134637   -0.000157098
     34        1           0.000062276    0.000051418   -0.000015524
     35        1          -0.000006800   -0.000055875   -0.000241740
     36        1           0.000057469    0.000042272   -0.000045916
     37        1           0.000031211    0.000091369   -0.000013211
     38        1           0.000124604    0.000086791   -0.000060248
     39        1          -0.000083888    0.000069270   -0.000014483
     40        1          -0.000013173   -0.000117086    0.000009457
     41        1           0.000208549    0.000073545    0.000107382
     42        1          -0.000023703   -0.000011882    0.000085225
     43        1          -0.000195233   -0.000068832   -0.000422221
     44        8           0.001014980    0.000487849   -0.000268074
     45        1           0.000856138   -0.000309186    0.000305518
     46        1          -0.000797601    0.000345283   -0.000962765
     47        6           0.000353209   -0.001005133    0.000714310
     48        8          -0.000515992    0.001880404   -0.000095411
     49        7          -0.000169554    0.000192777   -0.000033879
     50        6           0.000455555    0.000183063   -0.000241198
     51        6           0.001448954   -0.000175185   -0.001194557
     52        8          -0.001577971    0.001521040    0.001940699
     53        7          -0.001000209   -0.000168918    0.000070385
     54        1          -0.000353287   -0.000207903    0.000546071
     55        1          -0.000168246   -0.000065669    0.000230696
     56        1          -0.000105620    0.000005020    0.000068462
     57        1           0.000056636   -0.000350769    0.000480635
     58        6          -0.000450478    0.001835062    0.000029965
     59        1           0.000741800    0.000180361   -0.000375193
     60        1          -0.000057641    0.000144624    0.000369379
     61        1          -0.000082449   -0.000804772   -0.000550132
     62        6           0.000212285   -0.000081021   -0.000283970
     63        1          -0.000147676   -0.000018225   -0.000006529
     64        1           0.000025520   -0.000001083   -0.000018996
     65        1          -0.000002291    0.000001873   -0.000034713
     66       30           0.000361900   -0.001766739    0.000929301
     67        6          -0.000553127    0.001141964   -0.000697930
     68        1           0.000706226   -0.001167109    0.000381766
     69        1          -0.000206452   -0.000048215    0.000301703
     70        6          -0.002381196   -0.001362259    0.002448846
     71        1           0.000665646    0.000839441   -0.000847881
     72        1           0.001109122    0.000817206   -0.000909191
     73        8          -0.000911050    0.002848263   -0.000800650
     74        6           0.001230519   -0.002710208   -0.000312884
     75        7          -0.004231556   -0.000446287    0.003243993
     76        1           0.000009796    0.000747735   -0.000657483
     77        1           0.004282341   -0.002276241   -0.002903875
     78        6           0.000954262   -0.001324810    0.000174632
     79        1          -0.000307328    0.000647437   -0.000218039
     80        1           0.000345236    0.000277080    0.000263109
     81        1          -0.000106141    0.000485523   -0.001286131
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004282341 RMS     0.000794064

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008023804 RMS     0.000808825
 Search for a local minimum.
 Step number  26 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26
 DE=  4.69D-04 DEPred=-7.02D-04 R=-6.68D-01
 Trust test=-6.68D-01 RLast= 5.71D-01 DXMaxT set to 1.26D+00
 ITU= -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  0  1  0  0  1  0
     Eigenvalues ---    0.00131   0.00227   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00253   0.00264   0.00347   0.00417   0.00453
     Eigenvalues ---    0.00540   0.00547   0.00613   0.00708   0.00741
     Eigenvalues ---    0.00833   0.00925   0.00994   0.01040   0.01184
     Eigenvalues ---    0.01305   0.01321   0.01363   0.01373   0.01467
     Eigenvalues ---    0.01525   0.01578   0.01666   0.01815   0.01827
     Eigenvalues ---    0.01890   0.01923   0.01943   0.02011   0.02112
     Eigenvalues ---    0.02151   0.02227   0.02235   0.02272   0.02353
     Eigenvalues ---    0.02653   0.02784   0.02901   0.03065   0.03267
     Eigenvalues ---    0.03447   0.03482   0.03541   0.03742   0.03903
     Eigenvalues ---    0.04039   0.04121   0.04417   0.04693   0.04769
     Eigenvalues ---    0.05072   0.05174   0.05316   0.05387   0.05397
     Eigenvalues ---    0.05409   0.05422   0.05446   0.05474   0.05502
     Eigenvalues ---    0.05513   0.05532   0.05541   0.05681   0.06101
     Eigenvalues ---    0.06416   0.06847   0.06904   0.07189   0.07384
     Eigenvalues ---    0.07484   0.07520   0.07780   0.08037   0.08335
     Eigenvalues ---    0.08407   0.08504   0.08814   0.09327   0.09377
     Eigenvalues ---    0.09383   0.09548   0.09673   0.09731   0.10058
     Eigenvalues ---    0.10155   0.10510   0.11133   0.12125   0.12316
     Eigenvalues ---    0.12583   0.12654   0.12827   0.12887   0.13226
     Eigenvalues ---    0.13303   0.14047   0.14119   0.14748   0.14925
     Eigenvalues ---    0.15512   0.15744   0.15810   0.15944   0.15959
     Eigenvalues ---    0.15966   0.15987   0.15989   0.15992   0.15994
     Eigenvalues ---    0.15995   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16008   0.16016   0.16028   0.16070   0.16093
     Eigenvalues ---    0.16196   0.16230   0.16549   0.17111   0.19095
     Eigenvalues ---    0.19851   0.20555   0.21191   0.21797   0.21906
     Eigenvalues ---    0.22223   0.22324   0.22434   0.22663   0.22796
     Eigenvalues ---    0.22873   0.23138   0.23520   0.23635   0.24430
     Eigenvalues ---    0.24628   0.24843   0.25009   0.25109   0.26415
     Eigenvalues ---    0.27738   0.27824   0.27980   0.28114   0.28207
     Eigenvalues ---    0.28269   0.28446   0.29193   0.29662   0.30707
     Eigenvalues ---    0.31143   0.31631   0.32047   0.32683   0.33582
     Eigenvalues ---    0.33630   0.33664   0.33672   0.33751   0.33756
     Eigenvalues ---    0.33765   0.33859   0.33927   0.33988   0.34016
     Eigenvalues ---    0.34030   0.34038   0.34053   0.34069   0.34093
     Eigenvalues ---    0.34113   0.34148   0.34165   0.34168   0.34262
     Eigenvalues ---    0.34287   0.34289   0.34300   0.34351   0.34651
     Eigenvalues ---    0.34737   0.35412   0.36255   0.36303   0.36308
     Eigenvalues ---    0.36344   0.36710   0.37119   0.37166   0.37239
     Eigenvalues ---    0.37262   0.37303   0.37759   0.39242   0.39714
     Eigenvalues ---    0.40255   0.41859   0.42408   0.42647   0.45163
     Eigenvalues ---    0.45233   0.45473   0.45604   0.45621   0.45629
     Eigenvalues ---    0.47780   0.48752   0.48902   0.49182   0.49352
     Eigenvalues ---    0.49589   0.54898   0.55386   0.56044   0.56605
     Eigenvalues ---    0.71528   0.71943   0.75193   0.790741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24
 RFO step:  Lambda=-7.77602796D-04.
 DidBck=T Rises=T RFO-DIIS coefs:    0.31764    0.43146    0.25090
 Iteration  1 RMS(Cart)=  0.13994018 RMS(Int)=  0.00314207
 Iteration  2 RMS(Cart)=  0.00930552 RMS(Int)=  0.00011189
 Iteration  3 RMS(Cart)=  0.00005380 RMS(Int)=  0.00011068
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00011068
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00018   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00091   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00050   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00009   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00015   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00006   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00004   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00003   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91900  -0.00067  -0.00120  -0.00026  -0.00138   2.91761
    R2        2.07346   0.00039   0.00056   0.00043   0.00096   2.07442
    R3        2.07896   0.00013   0.00000   0.00019   0.00007   2.07903
    R4        2.07403   0.00010   0.00037  -0.00038   0.00008   2.07412
    R5        2.91739  -0.00073  -0.00109  -0.00072  -0.00190   2.91549
    R6        2.07791   0.00008  -0.00002   0.00019   0.00017   2.07808
    R7        2.07262  -0.00002   0.00008  -0.00021  -0.00013   2.07249
    R8        2.89225  -0.00051  -0.00053  -0.00042  -0.00097   2.89128
    R9        2.07382   0.00016   0.00042  -0.00027   0.00015   2.07397
   R10        2.08062   0.00017   0.00030  -0.00005   0.00025   2.08087
   R11        2.40829  -0.00059   0.00141  -0.00158  -0.00002   2.40826
   R12        2.52574   0.00025  -0.00078   0.00053  -0.00039   2.52535
   R13        4.20418   0.00030  -0.04097   0.03328  -0.00753   4.19665
   R14        2.54188  -0.00074   0.01546  -0.00992   0.00535   2.54723
   R15        2.91604   0.00011   0.00035  -0.00005   0.00020   2.91624
   R16        2.07140   0.00005   0.00007   0.00003   0.00016   2.07156
   R17        2.07051   0.00002   0.00004  -0.00009  -0.00019   2.07032
   R18        2.07321  -0.00005  -0.00004  -0.00009   0.00001   2.07322
   R19        2.84290   0.00039   0.00097   0.00014   0.00125   2.84415
   R20        2.07974  -0.00002  -0.00001  -0.00007  -0.00008   2.07966
   R21        2.08046  -0.00008  -0.00009  -0.00011  -0.00020   2.08025
   R22        2.61882  -0.00030   0.00039  -0.00095  -0.00029   2.61853
   R23        2.65821   0.00011  -0.00010   0.00014  -0.00003   2.65818
   R24        2.65423   0.00002  -0.00094   0.00137   0.00063   2.65487
   R25        2.03471  -0.00002   0.00020  -0.00036  -0.00016   2.03455
   R26        2.59462   0.00016   0.00063  -0.00054  -0.00005   2.59457
   R27        1.91270  -0.00001  -0.00003  -0.00008  -0.00012   1.91258
   R28        2.53057  -0.00012   0.00032  -0.00086  -0.00056   2.53001
   R29        2.03646  -0.00010  -0.00027   0.00001  -0.00026   2.03620
   R30        3.97753   0.00029   0.01240  -0.01127   0.00130   3.97883
   R31        2.91703  -0.00031  -0.00052  -0.00040  -0.00102   2.91600
   R32        2.07306  -0.00004  -0.00002  -0.00009  -0.00006   2.07300
   R33        2.07251  -0.00005  -0.00025   0.00005  -0.00025   2.07226
   R34        2.07008   0.00004   0.00014  -0.00014   0.00004   2.07013
   R35        2.84582  -0.00017  -0.00074   0.00085   0.00007   2.84589
   R36        2.07938   0.00002   0.00002  -0.00001   0.00001   2.07939
   R37        2.07986  -0.00003   0.00004  -0.00031  -0.00027   2.07960
   R38        2.61916   0.00041   0.00027   0.00125   0.00155   2.62071
   R39        2.65662  -0.00038  -0.00054  -0.00007  -0.00063   2.65599
   R40        2.65003  -0.00015  -0.00042   0.00048   0.00004   2.65007
   R41        2.03529  -0.00008  -0.00026   0.00018  -0.00008   2.03521
   R42        2.60092  -0.00070  -0.00100  -0.00002  -0.00106   2.59986
   R43        1.91284  -0.00008  -0.00007  -0.00002  -0.00009   1.91275
   R44        2.52804  -0.00037  -0.00061   0.00033  -0.00028   2.52776
   R45        2.03587   0.00001   0.00038  -0.00040  -0.00002   2.03585
   R46        4.02696  -0.00060  -0.01459   0.01551   0.00091   4.02787
   R47        1.86010   0.00005   0.00038  -0.00017   0.00015   1.86026
   R48        2.10599   0.00051  -0.00833   0.00533  -0.00316   2.10283
   R49        3.84706  -0.00088   0.00332  -0.00895  -0.00572   3.84134
   R50        2.39870  -0.00143  -0.00032  -0.00034  -0.00063   2.39807
   R51        2.58035  -0.00024   0.00029  -0.00074  -0.00047   2.57988
   R52        2.86500   0.00001  -0.00061   0.00140   0.00078   2.86578
   R53        4.20684  -0.00002   0.01616  -0.00745   0.00872   4.21556
   R54        2.77035   0.00021  -0.00034   0.00136   0.00095   2.77130
   R55        1.91483  -0.00006  -0.00021   0.00008  -0.00013   1.91470
   R56        2.89592   0.00043   0.00395  -0.00343   0.00055   2.89648
   R57        2.07487   0.00061  -0.00083   0.00191   0.00108   2.07595
   R58        2.06953   0.00006  -0.00016   0.00017   0.00000   2.06953
   R59        2.42331   0.00021  -0.00168  -0.00005  -0.00168   2.42163
   R60        2.54771   0.00108   0.00071   0.00019   0.00091   2.54861
   R61        4.73049   0.00197  -0.07659   0.04627  -0.03035   4.70014
   R62        1.91650   0.00002   0.00034  -0.00026   0.00008   1.91658
   R63        2.79512   0.00015  -0.00319   0.00339   0.00021   2.79532
   R64        2.06714  -0.00020  -0.00025   0.00029   0.00004   2.06718
   R65        2.07048  -0.00035  -0.00046  -0.00186  -0.00232   2.06815
   R66        2.07305   0.00059  -0.00018   0.00156   0.00138   2.07442
   R67        2.07218  -0.00002   0.00003  -0.00015  -0.00012   2.07206
   R68        2.06819   0.00002   0.00000   0.00004   0.00004   2.06823
   R69        2.06884   0.00001  -0.00007   0.00003  -0.00004   2.06880
   R70        4.03443   0.00164  -0.00193   0.00791   0.00598   4.04041
   R71        2.08508  -0.00131  -0.00155  -0.00283  -0.00438   2.08069
   R72        2.07465   0.00006   0.00058  -0.00078  -0.00020   2.07445
   R73        2.92016   0.00118   0.00621  -0.00898  -0.00278   2.91739
   R74        2.91399   0.00105   0.00283  -0.00349  -0.00066   2.91333
   R75        2.08205  -0.00060  -0.00239   0.00138  -0.00101   2.08104
   R76        2.07246  -0.00095  -0.00212   0.00060  -0.00152   2.07094
   R77        2.87835  -0.00012  -0.00486   0.00125  -0.00361   2.87475
   R78        2.41368  -0.00092  -0.00444   0.00280  -0.00164   2.41204
   R79        2.56423  -0.00164   0.00314  -0.00600  -0.00286   2.56137
   R80        1.90903   0.00077   0.00098  -0.00178  -0.00080   1.90822
   R81        1.93989  -0.00157  -0.00415  -0.00288  -0.00704   1.93285
   R82        2.07704  -0.00071  -0.00076  -0.00207  -0.00283   2.07421
   R83        2.07306  -0.00021   0.00089  -0.00304  -0.00215   2.07092
   R84        2.07623  -0.00039   0.00010  -0.00154  -0.00144   2.07479
    A1        1.92502   0.00031   0.00167   0.00020   0.00186   1.92687
    A2        1.93952  -0.00008   0.00033  -0.00049  -0.00012   1.93940
    A3        1.93859  -0.00006   0.00035  -0.00106  -0.00079   1.93780
    A4        1.89630  -0.00007  -0.00106   0.00113   0.00016   1.89646
    A5        1.88330  -0.00012  -0.00118   0.00048  -0.00074   1.88256
    A6        1.87933   0.00002  -0.00024  -0.00020  -0.00043   1.87891
    A7        1.97494  -0.00019  -0.00191   0.00055  -0.00164   1.97330
    A8        1.91105   0.00009   0.00015   0.00040   0.00061   1.91166
    A9        1.90676   0.00003   0.00025  -0.00014   0.00024   1.90700
   A10        1.89992   0.00002   0.00123  -0.00111   0.00020   1.90012
   A11        1.89450   0.00002  -0.00003  -0.00058  -0.00054   1.89396
   A12        1.87396   0.00004   0.00041   0.00090   0.00128   1.87524
   A13        1.98600  -0.00021  -0.00029  -0.00080  -0.00111   1.98489
   A14        1.94607  -0.00012  -0.00082  -0.00102  -0.00193   1.94414
   A15        1.90939   0.00036   0.00288  -0.00051   0.00249   1.91188
   A16        1.89299   0.00014  -0.00098   0.00145   0.00050   1.89348
   A17        1.86182  -0.00003   0.00087  -0.00014   0.00072   1.86254
   A18        1.86169  -0.00014  -0.00171   0.00119  -0.00052   1.86117
   A19        2.12197   0.00039  -0.00099   0.00194   0.00107   2.12304
   A20        2.02535  -0.00043   0.00031  -0.00107  -0.00103   2.02432
   A21        2.13545   0.00005   0.00072  -0.00042   0.00032   2.13577
   A22        1.80418  -0.00001   0.00366  -0.00274   0.00107   1.80525
   A23        1.85109   0.00023  -0.00390   0.00467   0.00069   1.85178
   A24        1.94020  -0.00006   0.00016  -0.00034  -0.00018   1.94003
   A25        1.92195   0.00021   0.00030   0.00049   0.00089   1.92285
   A26        1.94014   0.00000   0.00022  -0.00007   0.00010   1.94024
   A27        1.88728  -0.00008   0.00031  -0.00089  -0.00052   1.88676
   A28        1.88976   0.00001  -0.00058   0.00062  -0.00009   1.88967
   A29        1.88264  -0.00008  -0.00043   0.00019  -0.00024   1.88241
   A30        1.96546  -0.00010   0.00105   0.00039   0.00184   1.96730
   A31        1.90485   0.00000  -0.00023  -0.00051  -0.00091   1.90394
   A32        1.90825   0.00001  -0.00050   0.00053  -0.00006   1.90819
   A33        1.90856   0.00005  -0.00019  -0.00032  -0.00061   1.90795
   A34        1.91505   0.00006   0.00006  -0.00016  -0.00022   1.91484
   A35        1.85857  -0.00001  -0.00026   0.00005  -0.00016   1.85841
   A36        2.31077  -0.00044  -0.00065   0.00126   0.00104   2.31181
   A37        2.14278   0.00056   0.00092  -0.00077  -0.00026   2.14252
   A38        1.82956  -0.00012  -0.00029  -0.00051  -0.00082   1.82874
   A39        1.91286   0.00022   0.00067   0.00017   0.00075   1.91361
   A40        2.25817  -0.00007  -0.00136   0.00149   0.00016   2.25833
   A41        2.11166  -0.00014   0.00076  -0.00154  -0.00074   2.11092
   A42        1.90041   0.00002  -0.00019   0.00071   0.00058   1.90100
   A43        2.18805   0.00007   0.00029  -0.00021   0.00005   2.18811
   A44        2.19446  -0.00009  -0.00006  -0.00049  -0.00058   2.19388
   A45        1.91410  -0.00005   0.00015  -0.00017   0.00009   1.91419
   A46        2.17926   0.00018   0.00046   0.00069   0.00110   2.18036
   A47        2.18940  -0.00013  -0.00061  -0.00047  -0.00113   2.18826
   A48        1.86779  -0.00006  -0.00033  -0.00018  -0.00057   1.86722
   A49        2.13531   0.00032   0.01421  -0.01219   0.00260   2.13791
   A50        2.26783  -0.00026  -0.01446   0.01182  -0.00318   2.26465
   A51        1.94115  -0.00003   0.00012  -0.00017  -0.00005   1.94110
   A52        1.94054  -0.00006  -0.00003   0.00012   0.00014   1.94069
   A53        1.92503  -0.00020  -0.00078  -0.00010  -0.00087   1.92416
   A54        1.88999   0.00008   0.00024   0.00028   0.00051   1.89049
   A55        1.88137   0.00008  -0.00052   0.00038  -0.00021   1.88116
   A56        1.88368   0.00014   0.00100  -0.00050   0.00051   1.88419
   A57        1.96658   0.00032  -0.00007   0.00267   0.00254   1.96911
   A58        1.90503  -0.00002   0.00032   0.00000   0.00029   1.90532
   A59        1.90674  -0.00019  -0.00012  -0.00156  -0.00161   1.90514
   A60        1.91201  -0.00020  -0.00043  -0.00032  -0.00073   1.91128
   A61        1.91343   0.00001  -0.00005  -0.00033  -0.00036   1.91307
   A62        1.85679   0.00007   0.00037  -0.00065  -0.00029   1.85650
   A63        2.30887   0.00037   0.00142   0.00027   0.00170   2.31057
   A64        2.14785  -0.00053  -0.00187  -0.00057  -0.00248   2.14538
   A65        1.82645   0.00015   0.00045   0.00030   0.00079   1.82724
   A66        1.91895  -0.00050  -0.00106  -0.00015  -0.00126   1.91769
   A67        2.24791   0.00021   0.00084  -0.00021   0.00064   2.24854
   A68        2.11603   0.00029   0.00023   0.00055   0.00078   2.11681
   A69        1.89910  -0.00002  -0.00001  -0.00056  -0.00058   1.89852
   A70        2.18984   0.00001  -0.00041   0.00079   0.00038   2.19022
   A71        2.19409   0.00000   0.00039  -0.00017   0.00023   2.19432
   A72        1.91592   0.00018  -0.00014   0.00105   0.00092   1.91684
   A73        2.18320  -0.00024  -0.00149   0.00089  -0.00061   2.18260
   A74        2.18386   0.00006   0.00161  -0.00198  -0.00037   2.18349
   A75        1.86435   0.00018   0.00076  -0.00065   0.00013   1.86448
   A76        2.16667  -0.00028  -0.00334   0.00722   0.00402   2.17069
   A77        2.24808   0.00009   0.00157  -0.00519  -0.00372   2.24436
   A78        1.75849   0.00019  -0.00100   0.00250   0.00191   1.76039
   A79        2.05171  -0.00038   0.01982  -0.01469   0.00531   2.05703
   A80        2.03796   0.00014   0.00703  -0.01152  -0.00438   2.03359
   A81        2.05218  -0.00007   0.01264  -0.00863   0.00355   2.05573
   A82        2.13088  -0.00099  -0.00318   0.00155  -0.00171   2.12917
   A83        2.10937   0.00038   0.00212  -0.00151   0.00065   2.11001
   A84        2.04273   0.00060   0.00109  -0.00009   0.00104   2.04378
   A85        2.36382   0.00159   0.00421  -0.00013   0.00401   2.36783
   A86        2.14968   0.00019  -0.00471   0.00567   0.00077   2.15045
   A87        2.06587  -0.00002   0.00374  -0.00401  -0.00019   2.06568
   A88        2.06472  -0.00018   0.00146  -0.00130   0.00024   2.06497
   A89        1.99836   0.00002  -0.00206  -0.00342  -0.00548   1.99288
   A90        1.90669   0.00037   0.00118   0.00115   0.00227   1.90895
   A91        1.89581  -0.00034  -0.00057   0.00140   0.00090   1.89671
   A92        1.81612   0.00015   0.00399  -0.00292   0.00109   1.81721
   A93        1.94008   0.00001  -0.00133   0.00354   0.00221   1.94229
   A94        1.90385  -0.00020  -0.00102   0.00019  -0.00084   1.90301
   A95        2.10593  -0.00016   0.00315  -0.00844  -0.00524   2.10069
   A96        2.02917  -0.00187  -0.00598   0.00672   0.00072   2.02989
   A97        2.14628   0.00205   0.00312   0.00109   0.00419   2.15047
   A98        2.02031   0.00013  -0.00295   0.00196  -0.00096   2.01935
   A99        2.06520  -0.00160  -0.00498   0.00374  -0.00127   2.06393
   A100       2.15745   0.00224   0.00680  -0.00500   0.00177   2.15922
   A101       2.04260  -0.00048  -0.00220   0.00416   0.00194   2.04454
   A102       1.89268  -0.00009   0.00110   0.00129   0.00240   1.89508
   A103       1.92225  -0.00064  -0.00414  -0.00385  -0.00800   1.91425
   A104       1.90412   0.00091   0.00412   0.00107   0.00519   1.90931
   A105       1.89722  -0.00021  -0.00352   0.00357   0.00006   1.89728
   A106       1.90440   0.00037   0.00780   0.00105   0.00884   1.91325
   A107       1.94243  -0.00033  -0.00521  -0.00298  -0.00820   1.93422
   A108       1.90316  -0.00022   0.00043  -0.00130  -0.00088   1.90228
   A109       1.90622   0.00005   0.00027   0.00016   0.00043   1.90665
   A110       1.97693   0.00002  -0.00104   0.00109   0.00005   1.97698
   A111       1.87449   0.00007   0.00037  -0.00023   0.00014   1.87463
   A112       1.89246   0.00010   0.00036  -0.00001   0.00035   1.89281
   A113       1.90783  -0.00001  -0.00031   0.00022  -0.00009   1.90774
   A114       1.79323   0.00008  -0.01444   0.01333  -0.00098   1.79225
   A115       1.66098   0.00043  -0.00980   0.01704   0.00714   1.66812
   A116       1.57122  -0.00018  -0.01091   0.00646  -0.00460   1.56662
   A117       1.62329  -0.00124   0.01249  -0.01466  -0.00192   1.62137
   A118       1.48971   0.00078   0.01074   0.00296   0.01381   1.50352
   A119       1.48023   0.00102   0.02004  -0.02886  -0.00896   1.47127
   A120       1.51282  -0.00043   0.00555  -0.00180   0.00348   1.51629
   A121       1.67959  -0.00090   0.01011  -0.01813  -0.00772   1.67187
   A122       1.35298  -0.00149   0.00754  -0.00316   0.00404   1.35701
   A123       1.58734   0.00096  -0.02608   0.01806  -0.00825   1.57910
   A124       1.48285  -0.00073  -0.00772  -0.00113  -0.00866   1.47419
   A125       1.62358   0.00227   0.00457   0.00712   0.01173   1.63530
   A126       1.83739   0.00043   0.00323  -0.00216   0.00109   1.83847
   A127       1.93201  -0.00014  -0.00145   0.00210   0.00066   1.93266
   A128       1.92634  -0.00114  -0.00449   0.00067  -0.00383   1.92251
   A129       1.88718  -0.00108  -0.00814   0.00299  -0.00515   1.88203
   A130       1.90755  -0.00016  -0.00138   0.00020  -0.00121   1.90634
   A131       1.96819   0.00198   0.01155  -0.00365   0.00789   1.97608
   A132       1.92849  -0.00074  -0.00645   0.00542  -0.00099   1.92750
   A133       1.92670  -0.00049  -0.00194  -0.00241  -0.00436   1.92235
   A134       2.02695   0.00093  -0.00148   0.00802   0.00658   2.03353
   A135       1.84773   0.00093   0.01371  -0.00883   0.00486   1.85258
   A136       1.86061  -0.00016  -0.00390   0.00146  -0.00239   1.85822
   A137       1.86347  -0.00042   0.00169  -0.00539  -0.00369   1.85978
   A138       2.35985   0.00802   0.03795   0.00737   0.04532   2.40517
   A139       2.08989  -0.00002   0.00955  -0.00554   0.00404   2.09392
   A140       2.07410  -0.00035  -0.00333   0.00486   0.00156   2.07566
   A141       2.11915   0.00038  -0.00646   0.00068  -0.00576   2.11338
   A142       2.08610   0.00072   0.01287  -0.00195   0.01135   2.09745
   A143       2.07235   0.00111  -0.00069   0.00392   0.00365   2.07599
   A144       2.08447  -0.00050   0.00328  -0.00097   0.00274   2.08721
   A145       1.92969  -0.00020   0.00319  -0.00430  -0.00110   1.92859
   A146       1.93940   0.00013  -0.00394   0.00098  -0.00296   1.93644
   A147       1.94397   0.00030   0.00280   0.00355   0.00638   1.95035
   A148       1.87972   0.00008   0.00065   0.00093   0.00157   1.88129
   A149       1.87521   0.00038   0.00431  -0.00171   0.00263   1.87784
   A150       1.89337  -0.00071  -0.00705   0.00045  -0.00658   1.88678
   A151       2.94783  -0.00037  -0.00919   0.00475  -0.00425   2.94358
   A152       3.27346   0.00110   0.00561  -0.01552  -0.00994   3.26352
   A153       3.45420   0.00051  -0.02423   0.03037   0.00616   3.46036
   A154       3.19452  -0.00142   0.00158  -0.00819  -0.00652   3.18799
   A155       3.13790  -0.00011   0.01038  -0.00790   0.00255   3.14045
   A156       3.24073   0.00089   0.01757  -0.00694   0.01087   3.25160
   A157       3.16783  -0.00016   0.01824  -0.01318   0.00500   3.17283
   A158       3.27226  -0.00004  -0.01656   0.00031  -0.01623   3.25603
    D1        1.06560   0.00001  -0.00407   0.01044   0.00648   1.07207
    D2       -3.09488  -0.00002  -0.00367   0.00969   0.00606  -3.08882
    D3       -1.04712   0.00010  -0.00294   0.01092   0.00809  -1.03903
    D4       -1.03854  -0.00005  -0.00407   0.00921   0.00511  -1.03343
    D5        1.08417  -0.00008  -0.00367   0.00845   0.00469   1.08886
    D6        3.13192   0.00004  -0.00294   0.00969   0.00672   3.13865
    D7       -3.13036   0.00002  -0.00422   0.01050   0.00626  -3.12410
    D8       -1.00765  -0.00002  -0.00383   0.00974   0.00584  -1.00181
    D9        1.04011   0.00010  -0.00310   0.01097   0.00787   1.04797
   D10       -1.19262   0.00009  -0.00407   0.01559   0.01151  -1.18112
   D11        0.95527   0.00002  -0.00623   0.01611   0.00982   0.96509
   D12        3.01032   0.00001  -0.00702   0.01664   0.00956   3.01989
   D13        2.96161   0.00008  -0.00386   0.01550   0.01168   2.97329
   D14       -1.17368   0.00002  -0.00602   0.01602   0.00999  -1.16369
   D15        0.88137   0.00000  -0.00682   0.01656   0.00974   0.89111
   D16        0.92702   0.00001  -0.00501   0.01536   0.01035   0.93737
   D17        3.07491  -0.00005  -0.00717   0.01588   0.00867   3.08358
   D18       -1.15322  -0.00007  -0.00796   0.01641   0.00841  -1.14481
   D19       -0.48039   0.00002  -0.01623   0.00968  -0.00672  -0.48711
   D20        2.69134  -0.00031  -0.01862  -0.00674  -0.02555   2.66579
   D21       -2.65702   0.00022  -0.01421   0.01046  -0.00379  -2.66081
   D22        0.51471  -0.00012  -0.01659  -0.00595  -0.02262   0.49209
   D23        1.62673   0.00033  -0.01219   0.00845  -0.00379   1.62294
   D24       -1.48472  -0.00001  -0.01457  -0.00796  -0.02262  -1.50734
   D25       -3.02296  -0.00043   0.00347  -0.02561  -0.02223  -3.04519
   D26        0.08658  -0.00008   0.00601  -0.00816  -0.00221   0.08437
   D27        3.08061   0.00033  -0.00451   0.02037   0.01597   3.09658
   D28       -0.03059  -0.00002  -0.00689   0.00378  -0.00303  -0.03361
   D29       -0.20426   0.00016   0.01210   0.00634   0.01838  -0.18588
   D30       -0.11604   0.00007   0.01938  -0.00315   0.01630  -0.09974
   D31        2.07533  -0.00031   0.04911  -0.02677   0.02226   2.09759
   D32       -1.02895   0.00000   0.00026  -0.00380  -0.00340  -1.03235
   D33        1.09402   0.00000   0.00056  -0.00430  -0.00360   1.09042
   D34        3.12059  -0.00001  -0.00016  -0.00423  -0.00433   3.11626
   D35       -3.12020   0.00001  -0.00042  -0.00279  -0.00322  -3.12342
   D36       -0.99723   0.00000  -0.00013  -0.00330  -0.00342  -1.00065
   D37        1.02934   0.00000  -0.00085  -0.00322  -0.00415   1.02519
   D38        1.07758  -0.00002  -0.00022  -0.00329  -0.00357   1.07400
   D39       -3.08264  -0.00003   0.00008  -0.00380  -0.00377  -3.08641
   D40       -1.05607  -0.00004  -0.00064  -0.00373  -0.00450  -1.06057
   D41       -0.04903   0.00008  -0.01606   0.01848   0.00237  -0.04666
   D42        3.07768   0.00001  -0.01772   0.01646  -0.00132   3.07636
   D43       -2.16988   0.00011  -0.01633   0.01910   0.00273  -2.16716
   D44        0.95682   0.00004  -0.01798   0.01708  -0.00096   0.95586
   D45        2.08078   0.00007  -0.01594   0.01931   0.00339   2.08417
   D46       -1.07570   0.00000  -0.01760   0.01729  -0.00030  -1.07599
   D47        3.11918   0.00020   0.00213   0.00011   0.00219   3.12136
   D48        0.01181  -0.00012  -0.00040  -0.00394  -0.00435   0.00746
   D49       -0.00947   0.00026   0.00355   0.00187   0.00540  -0.00408
   D50       -3.11683  -0.00007   0.00103  -0.00218  -0.00114  -3.11797
   D51       -3.12027  -0.00016  -0.00127  -0.00031  -0.00155  -3.12182
   D52       -0.00225   0.00001   0.00105   0.00036   0.00143  -0.00082
   D53        0.00996  -0.00022  -0.00254  -0.00184  -0.00435   0.00560
   D54        3.12798  -0.00005  -0.00022  -0.00116  -0.00138   3.12660
   D55        0.00560  -0.00020  -0.00331  -0.00123  -0.00452   0.00107
   D56       -2.98374  -0.00014   0.00186   0.00080   0.00275  -2.98099
   D57        3.11633   0.00009  -0.00108   0.00249   0.00138   3.11771
   D58        0.12699   0.00015   0.00410   0.00452   0.00865   0.13565
   D59       -0.00691   0.00010   0.00057   0.00115   0.00170  -0.00521
   D60        3.10458   0.00019   0.00056   0.00307   0.00361   3.10819
   D61       -3.12482  -0.00007  -0.00177   0.00047  -0.00130  -3.12612
   D62       -0.01333   0.00002  -0.00178   0.00239   0.00061  -0.01272
   D63        0.00087   0.00006   0.00164   0.00004   0.00168   0.00255
   D64        2.97455   0.00006  -0.00038  -0.00520  -0.00559   2.96896
   D65       -3.11040  -0.00004   0.00163  -0.00192  -0.00029  -3.11069
   D66       -0.13672  -0.00004  -0.00039  -0.00715  -0.00756  -0.14428
   D67       -2.02086   0.00042  -0.03212   0.04428   0.01202  -2.00884
   D68        1.09450   0.00058  -0.05036   0.05746   0.00702   1.10152
   D69        2.77457  -0.00034  -0.04112   0.04002  -0.00111   2.77346
   D70       -0.49769  -0.00029  -0.02456   0.03971   0.01512  -0.48257
   D71        1.31104   0.00046  -0.02798   0.04874   0.02065   1.33168
   D72       -1.85679   0.00062  -0.04622   0.06193   0.01565  -1.84114
   D73       -0.17672  -0.00029  -0.03698   0.04449   0.00752  -0.16921
   D74        2.83421  -0.00025  -0.02042   0.04417   0.02375   2.85795
   D75       -1.05341  -0.00008  -0.00390   0.00380  -0.00016  -1.05357
   D76        3.10155  -0.00003  -0.00353   0.00241  -0.00114   3.10041
   D77        1.07785   0.00001  -0.00409   0.00406  -0.00006   1.07779
   D78        1.05432  -0.00004  -0.00354   0.00411   0.00055   1.05487
   D79       -1.07391   0.00001  -0.00317   0.00273  -0.00043  -1.07434
   D80       -3.09761   0.00005  -0.00373   0.00437   0.00065  -3.09696
   D81       -3.13988  -0.00003  -0.00282   0.00350   0.00070  -3.13918
   D82        1.01507   0.00002  -0.00245   0.00212  -0.00027   1.01480
   D83       -1.00863   0.00005  -0.00301   0.00377   0.00080  -1.00783
   D84        0.07982  -0.00001   0.02835  -0.01883   0.00959   0.08940
   D85       -3.05484  -0.00005   0.02275  -0.01940   0.00345  -3.05139
   D86        2.20409   0.00004   0.02841  -0.01725   0.01116   2.21525
   D87       -0.93056   0.00000   0.02281  -0.01782   0.00502  -0.92554
   D88       -2.04766   0.00002   0.02859  -0.01841   0.01018  -2.03748
   D89        1.10087  -0.00002   0.02298  -0.01898   0.00404   1.10491
   D90       -3.13346  -0.00006  -0.00423  -0.00216  -0.00631  -3.13977
   D91       -0.01817   0.00010  -0.00402   0.00623   0.00222  -0.01595
   D92        0.00212  -0.00003   0.00063  -0.00168  -0.00099   0.00113
   D93        3.11741   0.00013   0.00084   0.00672   0.00754   3.12495
   D94        3.13426  -0.00006   0.00253   0.00162   0.00409   3.13835
   D95        0.01095   0.00007   0.00461  -0.00213   0.00247   0.01342
   D96       -0.00203  -0.00008  -0.00175   0.00119  -0.00060  -0.00263
   D97       -3.12533   0.00004   0.00034  -0.00256  -0.00223  -3.12756
   D98       -0.00144   0.00014   0.00073   0.00156   0.00225   0.00081
   D99        3.05056   0.00003  -0.00932   0.01624   0.00682   3.05739
   D100      -3.11906  -0.00001   0.00053  -0.00608  -0.00553  -3.12459
   D101      -0.06706  -0.00012  -0.00952   0.00860  -0.00095  -0.06801
   D102       0.00123   0.00018   0.00230  -0.00027   0.00206   0.00328
   D103      -3.12016   0.00024   0.00339   0.00171   0.00514  -3.11502
   D104       3.12447   0.00005   0.00020   0.00351   0.00369   3.12816
   D105       0.00309   0.00012   0.00129   0.00549   0.00677   0.00986
   D106       0.00011  -0.00019  -0.00185  -0.00077  -0.00261  -0.00250
   D107      -3.04631  -0.00005   0.00923  -0.01724  -0.00799  -3.05430
   D108       3.12148  -0.00026  -0.00299  -0.00271  -0.00570   3.11579
   D109       0.07506  -0.00012   0.00809  -0.01918  -0.01107   0.06399
   D110       0.34248  -0.00016   0.02971  -0.03441  -0.00448   0.33800
   D111       1.89533  -0.00018   0.02198  -0.02823  -0.00600   1.88934
   D112      -2.89825  -0.00105   0.01214  -0.02747  -0.01535  -2.91360
   D113      -1.26909   0.00121   0.01513  -0.01831  -0.00333  -1.27242
   D114      -2.90923  -0.00029   0.01721  -0.01591   0.00147  -2.90777
   D115      -1.35638  -0.00031   0.00947  -0.00972  -0.00005  -1.35643
   D116       0.13322  -0.00118  -0.00036  -0.00897  -0.00940   0.12382
   D117       1.76238   0.00108   0.00263   0.00019   0.00262   1.76500
   D118       0.15985  -0.00004  -0.02026   0.00195  -0.01813   0.14173
   D119      -2.07480  -0.00013  -0.04225   0.02445  -0.01744  -2.09224
   D120      -0.12950   0.00016   0.03212  -0.02548   0.00642  -0.12308
   D121      -1.71060   0.00038   0.04345  -0.03223   0.01105  -1.69956
   D122       3.11671   0.00112   0.05269  -0.03490   0.01765   3.13435
   D123       1.49551  -0.00099   0.04249  -0.03819   0.00384   1.49935
   D124      -2.22264   0.00010   0.00874  -0.00583   0.00292  -2.21972
   D125       2.47945   0.00032   0.02008  -0.01257   0.00755   2.48699
   D126       1.02357   0.00106   0.02931  -0.01525   0.01415   1.03772
   D127      -0.59762  -0.00105   0.01911  -0.01853   0.00033  -0.59729
   D128       0.83353   0.00095  -0.00371  -0.00971  -0.01355   0.81999
   D129      -2.33062   0.00091  -0.00216  -0.01234  -0.01461  -2.34523
   D130       0.12939   0.00012  -0.00961  -0.00890  -0.01857   0.11082
   D131      -3.09561   0.00000  -0.00196  -0.00386  -0.00586  -3.10147
   D132      -2.99047   0.00015  -0.01112  -0.00635  -0.01754  -3.00800
   D133       0.06773   0.00004  -0.00347  -0.00131  -0.00483   0.06289
   D134      -1.16045   0.00002  -0.00422   0.00601   0.00180  -1.15865
   D135       0.88312   0.00001  -0.00338   0.00508   0.00170   0.88483
   D136       3.01385   0.00004  -0.00429   0.00622   0.00193   3.01578
   D137       1.95969  -0.00003  -0.00279   0.00353   0.00074   1.96044
   D138      -2.27992  -0.00004  -0.00195   0.00260   0.00065  -2.27927
   D139      -0.14919  -0.00001  -0.00286   0.00374   0.00088  -0.14831
   D140       3.09750  -0.00002   0.02407   0.00032   0.02436   3.12186
   D141       1.30356  -0.00011   0.03797  -0.01247   0.02525   1.32882
   D142      -1.52412   0.00038   0.01294   0.01798   0.03100  -1.49313
   D143      -0.18321  -0.00113   0.01824   0.01673   0.03489  -0.14832
   D144      -0.08239   0.00249   0.00051   0.03105   0.03163  -0.05076
   D145      -1.53891  -0.00029   0.02474  -0.01189   0.01286  -1.52605
   D146       0.48947   0.00017   0.02930  -0.01689   0.01240   0.50187
   D147       2.56441  -0.00005   0.02842  -0.01518   0.01323   2.57763
   D148       1.68603  -0.00018   0.01700  -0.01682   0.00017   1.68621
   D149      -2.56877   0.00028   0.02156  -0.02181  -0.00029  -2.56906
   D150      -0.49384   0.00006   0.02068  -0.02010   0.00054  -0.49329
   D151       0.78112   0.00057  -0.01184   0.02515   0.01320   0.79432
   D152      -2.42313   0.00086  -0.00632   0.01436   0.00796  -2.41517
   D153      -1.29888   0.00000  -0.01481   0.02752   0.01267  -1.28621
   D154       1.78006   0.00028  -0.00929   0.01674   0.00743   1.78749
   D155       2.93744   0.00014  -0.01522   0.02724   0.01197   2.94942
   D156      -0.26680   0.00043  -0.00970   0.01646   0.00673  -0.26007
   D157       0.80594  -0.00081   0.03232  -0.02510   0.00700   0.81294
   D158      -2.26867  -0.00096   0.02669  -0.01374   0.01278  -2.25589
   D159       0.04342  -0.00080  -0.03632   0.02091  -0.01541   0.02802
   D160      -2.88952  -0.00162  -0.03385   0.00366  -0.03017  -2.91969
   D161       3.12077  -0.00060  -0.03066   0.00948  -0.02119   3.09958
   D162       0.18783  -0.00142  -0.02819  -0.00776  -0.03595   0.15188
   D163      -2.57284  -0.00022  -0.03607  -0.00858  -0.04515  -2.61799
   D164       0.62658  -0.00004  -0.01524  -0.02119  -0.03611   0.59046
   D165      -1.07575   0.00054  -0.02651  -0.00314  -0.02968  -1.10543
   D166       2.20265   0.00036  -0.04251  -0.00440  -0.04691   2.15575
   D167      -3.04897   0.00090   0.06893  -0.02566   0.04328  -3.00569
   D168      -0.97489   0.00022   0.06292  -0.02278   0.04014  -0.93475
   D169       1.16191  -0.00001   0.05647  -0.02827   0.02820   1.19011
   D170       0.29878   0.00023   0.07169  -0.04266   0.02903   0.32781
   D171       2.37286  -0.00046   0.06569  -0.03979   0.02588   2.39874
   D172      -1.77353  -0.00069   0.05923  -0.04528   0.01395  -1.75958
   D173       3.10189   0.00172  -0.02660   0.02985   0.00339   3.10528
   D174      -1.39050   0.00185  -0.04131   0.04385   0.00263  -1.38786
   D175       1.43991   0.00127  -0.01518   0.01212  -0.00329   1.43661
   D176       0.08637   0.00270  -0.02113   0.01434  -0.00686   0.07951
   D177       1.09148  -0.00024  -0.03658   0.03869   0.00209   1.09357
   D178       3.12942   0.00016  -0.02486   0.02967   0.00481   3.13423
   D179      -1.02995  -0.00012  -0.02524   0.02644   0.00121  -1.02874
   D180      -0.91277  -0.00007  -0.03509   0.03845   0.00336  -0.90941
   D181       1.12517   0.00033  -0.02337   0.02943   0.00608   1.13125
   D182      -3.03420   0.00006  -0.02375   0.02620   0.00248  -3.03172
   D183      -3.02395  -0.00038  -0.03500   0.03846   0.00344  -3.02052
   D184      -0.98602   0.00001  -0.02328   0.02944   0.00616  -0.97986
   D185       1.13780  -0.00026  -0.02365   0.02622   0.00256   1.14036
   D186      -3.00247   0.00020  -0.07257   0.09357   0.02099  -2.98148
   D187      -0.91612   0.00026  -0.07224   0.09255   0.02032  -0.89581
   D188       1.19706  -0.00035  -0.08200   0.09624   0.01424   1.21130
   D189      -0.98968  -0.00001  -0.07199   0.09145   0.01946  -0.97022
   D190       1.09666   0.00005  -0.07166   0.09043   0.01879   1.11545
   D191      -3.07334  -0.00056  -0.08142   0.09412   0.01271  -3.06063
   D192       1.10985  -0.00020  -0.07574   0.09299   0.01724   1.12709
   D193      -3.08699  -0.00014  -0.07541   0.09198   0.01656  -3.07043
   D194      -0.97381  -0.00075  -0.08517   0.09567   0.01049  -0.96332
   D195      -2.46253   0.00003   0.00883  -0.08760  -0.07875  -2.54129
   D196       0.69017  -0.00039   0.02057  -0.08801  -0.06747   0.62270
   D197       1.66355   0.00048   0.02122  -0.10132  -0.08007   1.58348
   D198      -1.46692   0.00007   0.03296  -0.10173  -0.06879  -1.53571
   D199      -0.30552  -0.00031   0.00662  -0.08950  -0.08286  -0.38838
   D200       2.84719  -0.00072   0.01835  -0.08991  -0.07158   2.77561
   D201      -3.07964   0.00503   0.09648   0.03523   0.13168  -2.94796
   D202       0.05054   0.00545   0.08450   0.03568   0.12020   0.17074
   D203       0.04667   0.00011  -0.00763  -0.02578  -0.03342   0.01325
   D204       2.88565   0.00484   0.06425  -0.02231   0.04185   2.92749
   D205      -3.08362  -0.00031   0.00401  -0.02616  -0.02207  -3.10568
   D206      -0.24464   0.00442   0.07589  -0.02269   0.05320  -0.19144
         Item               Value     Threshold  Converged?
 Maximum Force            0.008024     0.000450     NO 
 RMS     Force            0.000815     0.000300     NO 
 Maximum Displacement     1.086763     0.001800     NO 
 RMS     Displacement     0.144336     0.001200     NO 
 Predicted change in Energy=-1.308570D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.616160   -1.286060    0.763803
      2          6           0        6.111814   -0.066624   -0.043066
      3          6           0        5.211026    1.174808    0.123361
      4          6           0        3.821501    1.014754   -0.496724
      5          8           0        3.617747    0.243647   -1.490691
      6          8           0        2.845733    1.740059    0.057949
      7          6           0        2.509916   -4.570543   -2.283578
      8          6           0        1.232545   -4.442156   -3.139926
      9          6           0        0.365554   -3.285526   -2.720720
     10          6           0        0.473580   -2.358667   -1.696351
     11          7           0       -0.809870   -2.927953   -3.405683
     12          6           0       -1.359602   -1.824848   -2.800666
     13          7           0       -0.602995   -1.458210   -1.758756
     14          6           0       -4.486991   -3.745453    2.047518
     15          6           0       -4.839791   -2.305800    2.476509
     16          6           0       -3.934953   -1.273447    1.857240
     17          6           0       -2.919198   -1.363737    0.917368
     18          7           0       -3.998333    0.092162    2.183567
     19          6           0       -3.045133    0.766139    1.455586
     20          7           0       -2.377197   -0.092785    0.677530
     21          1           0        4.617131   -1.589046    0.424436
     22          1           0        5.568324   -1.057186    1.838845
     23          1           0        6.289591   -2.143226    0.635628
     24          1           0        7.133846    0.190947    0.270600
     25          1           0        6.150723   -0.328545   -1.107333
     26          1           0        5.091441    1.443760    1.180654
     27          1           0        5.680652    2.039576   -0.370757
     28          1           0        3.119489   -3.661411   -2.343601
     29          1           0        3.117514   -5.411640   -2.635217
     30          1           0        2.263901   -4.750724   -1.229709
     31          1           0        1.517886   -4.319347   -4.195679
     32          1           0        0.657229   -5.378689   -3.078853
     33          1           0        1.239039   -2.255321   -0.946323
     34          1           0       -1.177455   -3.397812   -4.223271
     35          1           0       -2.249681   -1.317532   -3.134462
     36          1           0       -4.571705   -3.867872    0.960683
     37          1           0       -3.464968   -4.008663    2.345359
     38          1           0       -5.170711   -4.459812    2.518960
     39          1           0       -4.785192   -2.231937    3.573033
     40          1           0       -5.884306   -2.093195    2.202956
     41          1           0       -2.537287   -2.237993    0.417648
     42          1           0       -4.631364    0.506977    2.855667
     43          1           0       -2.850550    1.823773    1.520184
     44          8           0        0.953943    1.155526   -1.382851
     45          1           0        1.493519    0.626074   -2.013400
     46          1           0        1.737574    1.493737   -0.668857
     47          6           0       -2.795046    2.261071   -2.090345
     48          8           0       -2.149030    1.171681   -2.011195
     49          7           0       -2.197820    3.472318   -1.890305
     50          6           0       -0.752261    3.634094   -1.703657
     51          6           0       -0.287203    3.493373   -0.249958
     52          8           0       -0.721800    2.533259    0.479063
     53          7           0        0.645202    4.374027    0.167145
     54          1           0       -0.224121    2.829351   -2.233055
     55          1           0       -0.449867    4.598115   -2.126238
     56          1           0       -2.773193    4.305274   -1.931980
     57          1           0        0.961986    5.082927   -0.485337
     58          6           0        1.404548    4.230075    1.428402
     59          1           0        1.986304    5.142074    1.591027
     60          1           0        0.709779    4.103184    2.264434
     61          1           0        2.081931    3.369831    1.349933
     62          6           0       -4.269642    2.267963   -2.444342
     63          1           0       -4.390361    1.919646   -3.477001
     64          1           0       -4.799364    1.562373   -1.796742
     65          1           0       -4.731055    3.256803   -2.356058
     66         30           0       -0.693339    0.280539   -0.574808
     67          6           0        1.981870   -1.136749    4.330597
     68          1           0        2.124664   -0.126207    4.743801
     69          1           0        2.845175   -1.717915    4.679894
     70          6           0        2.024754   -1.107409    2.787657
     71          1           0        3.012156   -0.768803    2.436788
     72          1           0        1.889243   -2.118424    2.387077
     73          8           0        0.502300   -0.581176    0.974171
     74          6           0        0.995761   -0.225664    2.096354
     75          7           0        0.638461    0.944983    2.678657
     76          1           0        1.060570    1.227345    3.551450
     77          1           0        0.098834    1.623447    2.135839
     78          6           0        0.688826   -1.761857    4.890970
     79          1           0        0.623421   -2.822156    4.614802
     80          1           0        0.665133   -1.698676    5.984772
     81          1           0       -0.207178   -1.261446    4.500821
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0948400      0.0764514      0.0701960
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4804.8023082051 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33048 LenP2D=  119038.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999461   -0.025101   -0.019669   -0.007788 Ang=  -3.76 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98460288     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33048 LenP2D=  119038.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000215593   -0.000071255   -0.000178032
      3        6          -0.000091999    0.000007476    0.000585236
      4        6           0.000569237   -0.001123876   -0.000979786
      5        8          -0.000641783    0.000442256    0.000264347
      6        8           0.000628187    0.000313660    0.000614783
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000040157    0.000023971    0.000026061
      9        6           0.000141580    0.000046954   -0.000076284
     10        6          -0.000102032   -0.000054831    0.000288879
     11        7           0.000141857   -0.000041054    0.000113219
     12        6           0.000036520    0.000252191    0.000273192
     13        7          -0.000431302   -0.000603804   -0.000590686
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000014437    0.000124326    0.000030068
     16        6          -0.000023706   -0.000109480   -0.000009851
     17        6          -0.000107636    0.000074182    0.000092589
     18        7          -0.000226423   -0.000216162    0.000354124
     19        6           0.000123170   -0.000174056   -0.000091607
     20        7          -0.000220414    0.000574101   -0.000129085
     21        1          -0.000027095   -0.000030671    0.000097319
     22        1          -0.000126267    0.000046238   -0.000225995
     23        1          -0.000017585   -0.000103852   -0.000051502
     24        1           0.000008771   -0.000029751   -0.000016744
     25        1           0.000001021   -0.000136047   -0.000003782
     26        1           0.000109374    0.000118448   -0.000054923
     27        1          -0.000122485    0.000143889   -0.000213184
     28        1          -0.000025103    0.000030926    0.000051324
     29        1          -0.000067893   -0.000041752    0.000007145
     30        1           0.000003959   -0.000013367    0.000013863
     31        1          -0.000045889    0.000015449   -0.000000694
     32        1          -0.000004289    0.000018403    0.000042179
     33        1           0.000193132   -0.000015166   -0.000091755
     34        1           0.000062456   -0.000026257    0.000014871
     35        1           0.000051801   -0.000036320   -0.000084502
     36        1           0.000016767   -0.000000252   -0.000006779
     37        1          -0.000034683    0.000000884    0.000014078
     38        1           0.000060163    0.000038079   -0.000045423
     39        1          -0.000083466    0.000016283   -0.000037649
     40        1           0.000083120    0.000044661    0.000011704
     41        1           0.000066742   -0.000033893   -0.000049076
     42        1          -0.000028667   -0.000045297    0.000036296
     43        1           0.000102931    0.000078625    0.000051380
     44        8           0.000627507   -0.000663160    0.000378342
     45        1           0.000529429   -0.000310065    0.000114705
     46        1          -0.001583141    0.000674821   -0.001369675
     47        6          -0.000015811   -0.000110697    0.000619762
     48        8          -0.000506741    0.000373197   -0.000452981
     49        7           0.000277247    0.000287480   -0.000051822
     50        6           0.000393391    0.000631731    0.000480083
     51        6           0.000274708   -0.001588464   -0.001000875
     52        8          -0.000606994    0.000739148   -0.001020238
     53        7          -0.000787889    0.000068422   -0.000750223
     54        1          -0.000012603    0.000054110    0.000015467
     55        1           0.000060940    0.000037534    0.000154770
     56        1          -0.000032416    0.000060166   -0.000055326
     57        1          -0.000016238   -0.000265478    0.000240493
     58        6           0.000125211    0.000215151    0.000689405
     59        1           0.000332131   -0.000108855    0.000038947
     60        1           0.000147349   -0.000094521   -0.000519992
     61        1           0.000268462    0.000157662    0.000352728
     62        6          -0.000023157   -0.000011798   -0.000093408
     63        1          -0.000038661   -0.000024792    0.000033281
     64        1          -0.000013535    0.000022011   -0.000036555
     65        1          -0.000043869   -0.000003226   -0.000058095
     66       30           0.000817014   -0.001070416    0.000309918
     67        6          -0.000419503    0.000628220   -0.000481625
     68        1          -0.000189040    0.000206259   -0.000178425
     69        1          -0.000150041    0.000151947   -0.000115225
     70        6          -0.001114714   -0.001393865    0.001780110
     71        1           0.000939143    0.000452467   -0.000514014
     72        1           0.000365372    0.000135699   -0.000299391
     73        8          -0.001711416    0.001400337   -0.001034510
     74        6           0.001042176   -0.002016101    0.002836176
     75        7           0.000171055    0.002321383    0.001355115
     76        1          -0.000156605    0.000887453   -0.000525436
     77        1           0.000109000   -0.000828276   -0.000262115
     78        6           0.000599348   -0.001126420    0.000130042
     79        1           0.000170473   -0.000144856   -0.000002923
     80        1           0.000214986   -0.000225706   -0.000599940
     81        1          -0.000040079    0.000634155   -0.000533603
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002836176 RMS     0.000517253

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005629362 RMS     0.000487392
 Search for a local minimum.
 Step number  27 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27
 DE= -8.04D-04 DEPred=-1.31D-03 R= 6.15D-01
 TightC=F SS=  1.41D+00  RLast= 3.35D-01 DXNew= 2.1213D+00 1.0057D+00
 Trust test= 6.15D-01 RLast= 3.35D-01 DXMaxT set to 1.26D+00
 ITU=  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  0  1  0  0  1  0
     Eigenvalues ---    0.00177   0.00210   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00262   0.00266   0.00343   0.00419   0.00446
     Eigenvalues ---    0.00529   0.00547   0.00608   0.00703   0.00734
     Eigenvalues ---    0.00854   0.00950   0.00978   0.01041   0.01203
     Eigenvalues ---    0.01304   0.01326   0.01363   0.01372   0.01455
     Eigenvalues ---    0.01563   0.01651   0.01804   0.01827   0.01862
     Eigenvalues ---    0.01897   0.01925   0.01953   0.02023   0.02115
     Eigenvalues ---    0.02163   0.02220   0.02235   0.02274   0.02365
     Eigenvalues ---    0.02627   0.02773   0.02853   0.03069   0.03343
     Eigenvalues ---    0.03445   0.03497   0.03531   0.03718   0.03887
     Eigenvalues ---    0.04028   0.04119   0.04408   0.04693   0.04783
     Eigenvalues ---    0.05069   0.05170   0.05301   0.05385   0.05397
     Eigenvalues ---    0.05401   0.05421   0.05428   0.05487   0.05495
     Eigenvalues ---    0.05518   0.05526   0.05530   0.05722   0.06126
     Eigenvalues ---    0.06261   0.06843   0.06905   0.07134   0.07443
     Eigenvalues ---    0.07487   0.07568   0.07721   0.07967   0.08317
     Eigenvalues ---    0.08474   0.08578   0.08925   0.09343   0.09392
     Eigenvalues ---    0.09403   0.09542   0.09683   0.09736   0.10061
     Eigenvalues ---    0.10114   0.10513   0.11159   0.12124   0.12311
     Eigenvalues ---    0.12349   0.12655   0.12840   0.12879   0.13210
     Eigenvalues ---    0.13299   0.14056   0.14146   0.14693   0.14866
     Eigenvalues ---    0.15543   0.15714   0.15816   0.15945   0.15949
     Eigenvalues ---    0.15982   0.15986   0.15990   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16009   0.16018   0.16038   0.16053   0.16132
     Eigenvalues ---    0.16164   0.16219   0.16565   0.17342   0.19356
     Eigenvalues ---    0.20074   0.20677   0.21201   0.21821   0.21928
     Eigenvalues ---    0.22201   0.22308   0.22423   0.22721   0.22835
     Eigenvalues ---    0.22887   0.23255   0.23510   0.23633   0.24473
     Eigenvalues ---    0.24622   0.24881   0.25011   0.25184   0.26128
     Eigenvalues ---    0.27718   0.27974   0.28026   0.28080   0.28203
     Eigenvalues ---    0.28267   0.28544   0.29293   0.29657   0.30703
     Eigenvalues ---    0.30959   0.31594   0.31803   0.32667   0.33581
     Eigenvalues ---    0.33630   0.33664   0.33672   0.33751   0.33755
     Eigenvalues ---    0.33759   0.33854   0.33933   0.33988   0.33993
     Eigenvalues ---    0.34029   0.34039   0.34054   0.34069   0.34093
     Eigenvalues ---    0.34115   0.34125   0.34165   0.34168   0.34286
     Eigenvalues ---    0.34288   0.34298   0.34302   0.34439   0.34661
     Eigenvalues ---    0.34938   0.35509   0.36257   0.36300   0.36306
     Eigenvalues ---    0.36343   0.36538   0.37119   0.37143   0.37238
     Eigenvalues ---    0.37264   0.37324   0.37845   0.39207   0.39652
     Eigenvalues ---    0.40189   0.42404   0.42643   0.45162   0.45210
     Eigenvalues ---    0.45473   0.45544   0.45604   0.45621   0.47450
     Eigenvalues ---    0.47710   0.48780   0.48936   0.49114   0.49227
     Eigenvalues ---    0.49727   0.54908   0.55386   0.55991   0.56613
     Eigenvalues ---    0.71533   0.72231   0.75058   0.786411000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24
 RFO step:  Lambda=-2.04724294D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.54331    0.17722    0.14973    0.12974
 Iteration  1 RMS(Cart)=  0.04967299 RMS(Int)=  0.00066469
 Iteration  2 RMS(Cart)=  0.00124382 RMS(Int)=  0.00004407
 Iteration  3 RMS(Cart)=  0.00000143 RMS(Int)=  0.00004405
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004405
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00011   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00028   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00048   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00004   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00015   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00003   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00004   0.00000   0.00000   0.00000  -2.60749
    R1        2.91761  -0.00039   0.00009  -0.00130  -0.00116   2.91645
    R2        2.07442   0.00001  -0.00017   0.00066   0.00046   2.07489
    R3        2.07903   0.00023  -0.00003   0.00047   0.00040   2.07943
    R4        2.07412   0.00008   0.00012   0.00010   0.00026   2.07438
    R5        2.91549   0.00009   0.00034  -0.00112  -0.00082   2.91467
    R6        2.07808  -0.00001  -0.00008   0.00016   0.00007   2.07815
    R7        2.07249   0.00002   0.00010  -0.00002   0.00008   2.07257
    R8        2.89128  -0.00001   0.00020  -0.00084  -0.00066   2.89062
    R9        2.07397   0.00009   0.00012   0.00016   0.00028   2.07426
   R10        2.08087   0.00008   0.00002   0.00026   0.00029   2.08115
   R11        2.40826  -0.00001   0.00062  -0.00062   0.00005   2.40832
   R12        2.52535   0.00008  -0.00016   0.00022   0.00001   2.52536
   R13        4.19665   0.00033  -0.01412   0.02333   0.00927   4.20591
   R14        2.54723  -0.00085   0.00413  -0.01139  -0.00734   2.53989
   R15        2.91624   0.00011   0.00007   0.00044   0.00048   2.91672
   R16        2.07156   0.00004  -0.00004   0.00012   0.00010   2.07166
   R17        2.07032   0.00007   0.00011   0.00005   0.00010   2.07042
   R18        2.07322  -0.00001  -0.00003  -0.00005  -0.00002   2.07319
   R19        2.84415   0.00005  -0.00015   0.00066   0.00057   2.84471
   R20        2.07966   0.00001   0.00003  -0.00001   0.00002   2.07968
   R21        2.08025  -0.00002   0.00005  -0.00012  -0.00007   2.08019
   R22        2.61853  -0.00006   0.00026  -0.00045  -0.00008   2.61845
   R23        2.65818   0.00018  -0.00002   0.00034   0.00029   2.65847
   R24        2.65487  -0.00020  -0.00071   0.00049  -0.00013   2.65473
   R25        2.03455  -0.00007   0.00016  -0.00020  -0.00003   2.03452
   R26        2.59457   0.00006   0.00031  -0.00008   0.00018   2.59475
   R27        1.91258   0.00005   0.00003   0.00002   0.00005   1.91263
   R28        2.53001   0.00022   0.00039  -0.00012   0.00026   2.53027
   R29        2.03620   0.00000  -0.00001  -0.00005  -0.00005   2.03615
   R30        3.97883   0.00023   0.00473  -0.00221   0.00259   3.98141
   R31        2.91600  -0.00006   0.00023  -0.00065  -0.00046   2.91554
   R32        2.07300  -0.00001   0.00001  -0.00007  -0.00003   2.07297
   R33        2.07226   0.00003   0.00000   0.00005   0.00002   2.07228
   R34        2.07013   0.00003   0.00004   0.00001   0.00008   2.07020
   R35        2.84589  -0.00018  -0.00033   0.00008  -0.00027   2.84562
   R36        2.07939   0.00004   0.00001   0.00007   0.00008   2.07946
   R37        2.07960   0.00009   0.00013   0.00000   0.00013   2.07973
   R38        2.62071  -0.00013  -0.00055   0.00097   0.00043   2.62114
   R39        2.65599  -0.00031   0.00004  -0.00078  -0.00074   2.65524
   R40        2.65007   0.00004  -0.00019   0.00031   0.00010   2.65017
   R41        2.03521  -0.00002  -0.00008  -0.00003  -0.00012   2.03509
   R42        2.59986  -0.00030   0.00003  -0.00088  -0.00087   2.59900
   R43        1.91275  -0.00006   0.00001  -0.00009  -0.00009   1.91267
   R44        2.52776  -0.00018  -0.00014   0.00002  -0.00012   2.52764
   R45        2.03585   0.00005   0.00018   0.00001   0.00019   2.03604
   R46        4.02787  -0.00048  -0.00683   0.00321  -0.00363   4.02423
   R47        1.86026   0.00007   0.00009  -0.00013  -0.00006   1.86019
   R48        2.10283   0.00137  -0.00213   0.00563   0.00343   2.10625
   R49        3.84134  -0.00039   0.00413  -0.00654  -0.00246   3.83888
   R50        2.39807   0.00030   0.00013  -0.00028  -0.00015   2.39792
   R51        2.57988   0.00013   0.00033  -0.00049  -0.00018   2.57970
   R52        2.86578  -0.00015  -0.00063   0.00014  -0.00050   2.86529
   R53        4.21556  -0.00003   0.00293  -0.00543  -0.00250   4.21306
   R54        2.77130  -0.00016  -0.00057   0.00011  -0.00049   2.77082
   R55        1.91470   0.00003  -0.00004   0.00008   0.00004   1.91474
   R56        2.89648   0.00092   0.00149   0.00047   0.00195   2.89843
   R57        2.07595  -0.00002  -0.00085   0.00107   0.00022   2.07617
   R58        2.06953   0.00007  -0.00007   0.00026   0.00019   2.06973
   R59        2.42163  -0.00096   0.00005  -0.00010  -0.00004   2.42159
   R60        2.54861  -0.00008  -0.00007   0.00011   0.00004   2.54865
   R61        4.70014   0.00047  -0.01869   0.03462   0.01594   4.71608
   R62        1.91658  -0.00004   0.00011  -0.00018  -0.00008   1.91650
   R63        2.79532  -0.00095  -0.00149   0.00024  -0.00124   2.79408
   R64        2.06718  -0.00027  -0.00014  -0.00049  -0.00063   2.06656
   R65        2.06815   0.00050   0.00087   0.00007   0.00094   2.06909
   R66        2.07442  -0.00025  -0.00068   0.00062  -0.00007   2.07435
   R67        2.07206   0.00003   0.00007   0.00001   0.00007   2.07213
   R68        2.06823   0.00000  -0.00002   0.00001  -0.00001   2.06823
   R69        2.06880  -0.00001  -0.00001  -0.00003  -0.00004   2.06876
   R70        4.04041  -0.00148  -0.00364   0.00133  -0.00231   4.03810
   R71        2.08069   0.00028   0.00118  -0.00165  -0.00046   2.08023
   R72        2.07445   0.00007   0.00034  -0.00020   0.00014   2.07459
   R73        2.91739   0.00177   0.00396   0.00097   0.00493   2.92232
   R74        2.91333   0.00151   0.00143   0.00245   0.00387   2.91720
   R75        2.08104  -0.00085  -0.00060  -0.00122  -0.00182   2.07922
   R76        2.07094  -0.00020  -0.00030  -0.00052  -0.00082   2.07012
   R77        2.87475   0.00049  -0.00061   0.00152   0.00091   2.87565
   R78        2.41204  -0.00298  -0.00112  -0.00015  -0.00127   2.41077
   R79        2.56137   0.00176   0.00248  -0.00212   0.00037   2.56173
   R80        1.90822   0.00074   0.00075   0.00027   0.00102   1.90924
   R81        1.93285  -0.00064   0.00130  -0.00224  -0.00094   1.93191
   R82        2.07421   0.00015   0.00088  -0.00099  -0.00011   2.07410
   R83        2.07092   0.00060   0.00131  -0.00030   0.00101   2.07192
   R84        2.07479   0.00009   0.00065  -0.00082  -0.00017   2.07461
    A1        1.92687  -0.00004  -0.00008   0.00115   0.00106   1.92794
    A2        1.93940  -0.00008   0.00021  -0.00048  -0.00026   1.93914
    A3        1.93780   0.00011   0.00052  -0.00041   0.00007   1.93787
    A4        1.89646   0.00011  -0.00056   0.00058   0.00007   1.89653
    A5        1.88256  -0.00004  -0.00019  -0.00032  -0.00052   1.88204
    A6        1.87891  -0.00006   0.00007  -0.00054  -0.00047   1.87844
    A7        1.97330   0.00032  -0.00014   0.00001  -0.00026   1.97303
    A8        1.91166  -0.00011  -0.00021   0.00038   0.00020   1.91186
    A9        1.90700  -0.00018   0.00002  -0.00062  -0.00055   1.90645
   A10        1.90012  -0.00009   0.00047  -0.00015   0.00036   1.90047
   A11        1.89396  -0.00001   0.00023  -0.00038  -0.00011   1.89384
   A12        1.87524   0.00006  -0.00038   0.00080   0.00040   1.87564
   A13        1.98489   0.00009   0.00040  -0.00065  -0.00031   1.98458
   A14        1.94414   0.00018   0.00046  -0.00075  -0.00032   1.94382
   A15        1.91188  -0.00013   0.00026   0.00112   0.00143   1.91331
   A16        1.89348  -0.00017  -0.00068  -0.00022  -0.00087   1.89261
   A17        1.86254   0.00011   0.00004   0.00111   0.00116   1.86370
   A18        1.86117  -0.00009  -0.00056  -0.00053  -0.00111   1.86006
   A19        2.12304  -0.00027  -0.00081   0.00088   0.00014   2.12318
   A20        2.02432   0.00007   0.00051  -0.00134  -0.00090   2.02342
   A21        2.13577   0.00020   0.00016   0.00048   0.00067   2.13644
   A22        1.80525   0.00003   0.00101  -0.00224  -0.00119   1.80407
   A23        1.85178  -0.00012  -0.00195   0.00248   0.00046   1.85224
   A24        1.94003  -0.00005   0.00016  -0.00041  -0.00026   1.93977
   A25        1.92285   0.00005  -0.00027   0.00081   0.00058   1.92343
   A26        1.94024   0.00000   0.00005  -0.00001   0.00002   1.94027
   A27        1.88676  -0.00002   0.00037  -0.00056  -0.00016   1.88660
   A28        1.88967   0.00003  -0.00023   0.00018  -0.00010   1.88956
   A29        1.88241  -0.00002  -0.00008  -0.00002  -0.00010   1.88231
   A30        1.96730  -0.00011  -0.00043   0.00037   0.00011   1.96741
   A31        1.90394   0.00000   0.00034  -0.00068  -0.00042   1.90352
   A32        1.90819   0.00005  -0.00018   0.00042   0.00020   1.90840
   A33        1.90795   0.00005   0.00021  -0.00024  -0.00007   1.90788
   A34        1.91484   0.00003   0.00013   0.00019   0.00027   1.91511
   A35        1.85841  -0.00001  -0.00004  -0.00010  -0.00012   1.85829
   A36        2.31181  -0.00031  -0.00081  -0.00018  -0.00082   2.31099
   A37        2.14252   0.00023   0.00057   0.00048   0.00089   2.14342
   A38        1.82874   0.00008   0.00024  -0.00034  -0.00011   1.82863
   A39        1.91361   0.00004  -0.00004   0.00034   0.00027   1.91388
   A40        2.25833   0.00010  -0.00068   0.00085   0.00018   2.25851
   A41        2.11092  -0.00014   0.00067  -0.00109  -0.00041   2.11051
   A42        1.90100  -0.00014  -0.00034   0.00027  -0.00005   1.90095
   A43        2.18811   0.00010   0.00010   0.00012   0.00021   2.18831
   A44        2.19388   0.00004   0.00024  -0.00038  -0.00015   2.19373
   A45        1.91419   0.00000   0.00000  -0.00005  -0.00001   1.91418
   A46        2.18036   0.00004  -0.00028   0.00047   0.00017   2.18053
   A47        2.18826  -0.00004   0.00025  -0.00039  -0.00016   2.18810
   A48        1.86722   0.00002   0.00012  -0.00020  -0.00011   1.86712
   A49        2.13791   0.00037   0.00493  -0.00425   0.00089   2.13880
   A50        2.26465  -0.00040  -0.00477   0.00329  -0.00169   2.26296
   A51        1.94110   0.00001   0.00008  -0.00018  -0.00010   1.94100
   A52        1.94069   0.00003  -0.00008   0.00024   0.00018   1.94087
   A53        1.92416  -0.00012   0.00004  -0.00087  -0.00082   1.92334
   A54        1.89049   0.00000  -0.00011   0.00037   0.00026   1.89076
   A55        1.88116   0.00004  -0.00013   0.00023   0.00006   1.88123
   A56        1.88419   0.00005   0.00021   0.00024   0.00045   1.88463
   A57        1.96911   0.00011  -0.00108   0.00240   0.00128   1.97039
   A58        1.90532   0.00000   0.00001  -0.00009  -0.00009   1.90523
   A59        1.90514  -0.00004   0.00063  -0.00103  -0.00036   1.90478
   A60        1.91128  -0.00009   0.00013  -0.00105  -0.00091   1.91037
   A61        1.91307  -0.00002   0.00011  -0.00027  -0.00016   1.91291
   A62        1.85650   0.00003   0.00029  -0.00010   0.00018   1.85669
   A63        2.31057   0.00037  -0.00010   0.00173   0.00162   2.31219
   A64        2.14538  -0.00031   0.00025  -0.00204  -0.00179   2.14359
   A65        1.82724  -0.00006  -0.00016   0.00031   0.00017   1.82741
   A66        1.91769  -0.00009   0.00009  -0.00073  -0.00067   1.91703
   A67        2.24854  -0.00004   0.00009  -0.00010   0.00001   2.24855
   A68        2.11681   0.00013  -0.00025   0.00089   0.00065   2.11747
   A69        1.89852   0.00022   0.00026   0.00009   0.00034   1.89886
   A70        2.19022  -0.00013  -0.00036   0.00000  -0.00035   2.18987
   A71        2.19432  -0.00009   0.00007  -0.00006   0.00001   2.19433
   A72        1.91684  -0.00012  -0.00046   0.00036  -0.00011   1.91673
   A73        2.18260   0.00002  -0.00040   0.00001  -0.00039   2.18220
   A74        2.18349   0.00010   0.00088  -0.00032   0.00056   2.18406
   A75        1.86448   0.00004   0.00027  -0.00003   0.00026   1.86474
   A76        2.17069  -0.00029  -0.00332   0.00238  -0.00088   2.16981
   A77        2.24436   0.00025   0.00243  -0.00174   0.00068   2.24504
   A78        1.76039   0.00013  -0.00131   0.00212   0.00100   1.76139
   A79        2.05703   0.00006   0.00605  -0.00680  -0.00068   2.05635
   A80        2.03359  -0.00020   0.00502  -0.00563  -0.00062   2.03296
   A81        2.05573  -0.00015   0.00380  -0.00639  -0.00279   2.05294
   A82        2.12917   0.00039  -0.00072   0.00002  -0.00069   2.12847
   A83        2.11001  -0.00017   0.00068  -0.00027   0.00040   2.11042
   A84        2.04378  -0.00022   0.00006   0.00033   0.00038   2.04416
   A85        2.36783   0.00001   0.00003   0.00161   0.00164   2.36947
   A86        2.15045  -0.00030  -0.00247   0.00000  -0.00249   2.14796
   A87        2.06568   0.00023   0.00175  -0.00039   0.00137   2.06705
   A88        2.06497   0.00008   0.00056   0.00012   0.00068   2.06565
   A89        1.99288   0.00004   0.00163   0.00002   0.00169   1.99457
   A90        1.90895  -0.00002  -0.00049   0.00028  -0.00022   1.90874
   A91        1.89671  -0.00010  -0.00067   0.00013  -0.00055   1.89616
   A92        1.81721  -0.00016   0.00127  -0.00106   0.00019   1.81740
   A93        1.94229   0.00025  -0.00163   0.00175   0.00011   1.94240
   A94        1.90301  -0.00003  -0.00009  -0.00126  -0.00135   1.90166
   A95        2.10069   0.00045   0.00378  -0.00025   0.00357   2.10426
   A96        2.02989  -0.00030  -0.00307  -0.00089  -0.00398   2.02591
   A97        2.15047  -0.00015  -0.00043   0.00131   0.00085   2.15133
   A98        2.01935  -0.00014  -0.00105   0.00249   0.00145   2.02080
   A99        2.06393  -0.00018  -0.00168  -0.00096  -0.00263   2.06130
   A100       2.15922  -0.00007   0.00231   0.00068   0.00300   2.16222
   A101       2.04454   0.00024  -0.00186   0.00246   0.00061   2.04515
   A102       1.89508  -0.00013  -0.00067  -0.00026  -0.00092   1.89415
   A103       1.91425   0.00046   0.00185  -0.00058   0.00127   1.91553
   A104       1.90931  -0.00063  -0.00048   0.00032  -0.00016   1.90915
   A105       1.89728  -0.00011  -0.00166   0.00057  -0.00109   1.89618
   A106       1.91325   0.00030  -0.00062   0.00200   0.00140   1.91464
   A107       1.93422   0.00011   0.00150  -0.00201  -0.00051   1.93372
   A108       1.90228  -0.00003   0.00058  -0.00078  -0.00020   1.90209
   A109       1.90665  -0.00002  -0.00007  -0.00005  -0.00012   1.90653
   A110       1.97698  -0.00007  -0.00049   0.00010  -0.00039   1.97659
   A111       1.87463   0.00004   0.00010   0.00019   0.00029   1.87492
   A112       1.89281   0.00007   0.00000   0.00048   0.00048   1.89329
   A113       1.90774   0.00001  -0.00009   0.00007  -0.00002   1.90772
   A114       1.79225   0.00004  -0.00574   0.00751   0.00182   1.79407
   A115       1.66812   0.00012  -0.00748   0.00826   0.00073   1.66885
   A116       1.56662   0.00031  -0.00266   0.00464   0.00187   1.56848
   A117       1.62137   0.00068   0.00625  -0.00632   0.00004   1.62141
   A118       1.50352  -0.00007  -0.00176  -0.00005  -0.00175   1.50177
   A119       1.47127  -0.00064   0.01287  -0.01330  -0.00048   1.47079
   A120       1.51629   0.00043   0.00083   0.00104   0.00170   1.51799
   A121       1.67187   0.00023   0.00792  -0.00671   0.00134   1.67321
   A122       1.35701   0.00048   0.00124  -0.00347  -0.00232   1.35469
   A123       1.57910  -0.00092  -0.00743   0.00559  -0.00199   1.57711
   A124       1.47419   0.00015   0.00069   0.00201   0.00273   1.47692
   A125       1.63530  -0.00127  -0.00336  -0.00113  -0.00449   1.63081
   A126       1.83847   0.00004   0.00101  -0.00192  -0.00090   1.83758
   A127       1.93266  -0.00004  -0.00092   0.00204   0.00111   1.93378
   A128       1.92251  -0.00037  -0.00037  -0.00124  -0.00163   1.92088
   A129       1.88203  -0.00051  -0.00128  -0.00337  -0.00465   1.87738
   A130       1.90634  -0.00012   0.00001  -0.00038  -0.00037   1.90597
   A131       1.97608   0.00093   0.00151   0.00433   0.00584   1.98192
   A132       1.92750  -0.00047  -0.00250  -0.00123  -0.00371   1.92379
   A133       1.92235  -0.00027   0.00106  -0.00244  -0.00139   1.92096
   A134       2.03353   0.00111  -0.00372   0.00559   0.00189   2.03543
   A135       1.85258   0.00051   0.00397   0.00331   0.00728   1.85986
   A136       1.85822  -0.00053  -0.00037  -0.00194  -0.00227   1.85595
   A137       1.85978  -0.00038   0.00231  -0.00339  -0.00109   1.85869
   A138       2.40517  -0.00563  -0.00459  -0.00915  -0.01374   2.39143
   A139       2.09392   0.00126   0.00231  -0.00225   0.00007   2.09400
   A140       2.07566   0.00165  -0.00217   0.00274   0.00058   2.07624
   A141       2.11338  -0.00292  -0.00019  -0.00058  -0.00076   2.11263
   A142       2.09745   0.00105   0.00030   0.00394   0.00437   2.10182
   A143       2.07599  -0.00075  -0.00243   0.00237   0.00007   2.07606
   A144       2.08721  -0.00024  -0.00004   0.00068   0.00076   2.08798
   A145       1.92859   0.00032   0.00186  -0.00028   0.00157   1.93016
   A146       1.93644   0.00033  -0.00049   0.00033  -0.00016   1.93628
   A147       1.95035  -0.00036  -0.00160   0.00136  -0.00023   1.95012
   A148       1.88129  -0.00026  -0.00035   0.00005  -0.00029   1.88100
   A149       1.87784   0.00021   0.00072   0.00277   0.00350   1.88134
   A150       1.88678  -0.00024  -0.00013  -0.00428  -0.00441   1.88237
   A151       2.94358  -0.00005  -0.00207   0.00506   0.00305   2.94663
   A152       3.26352  -0.00060   0.00712  -0.00579   0.00134   3.26486
   A153       3.46036   0.00015  -0.01323   0.01577   0.00255   3.46292
   A154       3.18799   0.00099   0.00359  -0.00168   0.00191   3.18990
   A155       3.14045  -0.00018   0.00326  -0.00568  -0.00244   3.13801
   A156       3.25160  -0.00050   0.00262  -0.00702  -0.00433   3.24727
   A157       3.17283   0.00025   0.00552  -0.00539   0.00013   3.17296
   A158       3.25603  -0.00059   0.00036  -0.00081  -0.00043   3.25560
    D1        1.07207   0.00004  -0.00481   0.00461  -0.00015   1.07192
    D2       -3.08882   0.00006  -0.00446   0.00471   0.00027  -3.08855
    D3       -1.03903  -0.00003  -0.00503   0.00553   0.00056  -1.03848
    D4       -1.03343  -0.00002  -0.00418   0.00343  -0.00078  -1.03421
    D5        1.08886   0.00000  -0.00383   0.00352  -0.00035   1.08851
    D6        3.13865  -0.00009  -0.00440   0.00435  -0.00007   3.13858
    D7       -3.12410   0.00003  -0.00476   0.00470  -0.00006  -3.12416
    D8       -1.00181   0.00005  -0.00441   0.00479   0.00036  -1.00145
    D9        1.04797  -0.00004  -0.00498   0.00562   0.00065   1.04862
   D10       -1.18112   0.00005  -0.00710   0.01562   0.00852  -1.17259
   D11        0.96509   0.00003  -0.00734   0.01425   0.00689   0.97198
   D12        3.01989  -0.00006  -0.00759   0.01384   0.00624   3.02613
   D13        2.97329   0.00004  -0.00707   0.01523   0.00818   2.98148
   D14       -1.16369   0.00001  -0.00730   0.01386   0.00655  -1.15713
   D15        0.89111  -0.00007  -0.00756   0.01345   0.00590   0.89701
   D16        0.93737   0.00002  -0.00700   0.01457   0.00757   0.94494
   D17        3.08358   0.00000  -0.00724   0.01320   0.00594   3.08952
   D18       -1.14481  -0.00009  -0.00749   0.01279   0.00528  -1.13953
   D19       -0.48711  -0.00004  -0.00379   0.00950   0.00564  -0.48147
   D20        2.66579   0.00039   0.00342   0.00862   0.01194   2.67773
   D21       -2.66081  -0.00020  -0.00416   0.01110   0.00693  -2.65388
   D22        0.49209   0.00023   0.00305   0.01022   0.01323   0.50532
   D23        1.62294  -0.00007  -0.00320   0.01127   0.00805   1.63099
   D24       -1.50734   0.00036   0.00402   0.01038   0.01435  -1.49299
   D25       -3.04519   0.00016   0.01182  -0.01375  -0.00199  -3.04718
   D26        0.08437  -0.00030   0.00415  -0.01282  -0.00871   0.07566
   D27        3.09658  -0.00029  -0.00929   0.00847  -0.00075   3.09583
   D28       -0.03361   0.00015  -0.00200   0.00758   0.00561  -0.02800
   D29       -0.18588   0.00037  -0.00392   0.01432   0.01039  -0.17549
   D30       -0.09974   0.00004   0.00071   0.00047   0.00117  -0.09857
   D31        2.09759   0.00010   0.01068  -0.00924   0.00136   2.09895
   D32       -1.03235  -0.00001   0.00168  -0.00196  -0.00023  -1.03258
   D33        1.09042  -0.00002   0.00189  -0.00250  -0.00054   1.08988
   D34        3.11626  -0.00001   0.00193  -0.00276  -0.00081   3.11545
   D35       -3.12342   0.00001   0.00129  -0.00153  -0.00025  -3.12367
   D36       -1.00065   0.00000   0.00150  -0.00206  -0.00056  -1.00120
   D37        1.02519   0.00001   0.00154  -0.00233  -0.00082   1.02437
   D38        1.07400   0.00000   0.00153  -0.00203  -0.00052   1.07348
   D39       -3.08641  -0.00001   0.00174  -0.00256  -0.00083  -3.08725
   D40       -1.06057   0.00000   0.00178  -0.00282  -0.00110  -1.06167
   D41       -0.04666   0.00001  -0.00799   0.01155   0.00353  -0.04312
   D42        3.07636  -0.00002  -0.00703   0.00803   0.00096   3.07732
   D43       -2.16716   0.00005  -0.00828   0.01233   0.00404  -2.16312
   D44        0.95586   0.00003  -0.00732   0.00881   0.00147   0.95733
   D45        2.08417   0.00002  -0.00842   0.01248   0.00407   2.08825
   D46       -1.07599   0.00000  -0.00746   0.00896   0.00150  -1.07449
   D47        3.12136  -0.00008  -0.00001  -0.00137  -0.00140   3.11996
   D48        0.00746  -0.00006   0.00179  -0.00520  -0.00340   0.00407
   D49       -0.00408  -0.00006  -0.00085   0.00168   0.00082  -0.00325
   D50       -3.11797  -0.00004   0.00095  -0.00214  -0.00117  -3.11914
   D51       -3.12182   0.00008   0.00010   0.00114   0.00126  -3.12056
   D52       -0.00082   0.00006  -0.00018   0.00182   0.00166   0.00084
   D53        0.00560   0.00005   0.00082  -0.00155  -0.00072   0.00489
   D54        3.12660   0.00003   0.00054  -0.00086  -0.00032   3.12628
   D55        0.00107   0.00005   0.00057  -0.00122  -0.00064   0.00043
   D56       -2.98099   0.00017  -0.00056   0.00528   0.00478  -2.97620
   D57        3.11771   0.00003  -0.00108   0.00226   0.00117   3.11888
   D58        0.13565   0.00015  -0.00221   0.00876   0.00659   0.14224
   D59       -0.00521  -0.00003  -0.00050   0.00086   0.00035  -0.00486
   D60        3.10819   0.00001  -0.00133   0.00184   0.00050   3.10869
   D61       -3.12612  -0.00001  -0.00022   0.00016  -0.00006  -3.12617
   D62       -0.01272   0.00003  -0.00105   0.00114   0.00009  -0.01263
   D63        0.00255  -0.00001  -0.00004   0.00021   0.00017   0.00272
   D64        2.96896  -0.00004   0.00246  -0.00791  -0.00544   2.96353
   D65       -3.11069  -0.00005   0.00081  -0.00079   0.00001  -3.11068
   D66       -0.14428  -0.00008   0.00330  -0.00891  -0.00559  -0.14987
   D67       -2.00884  -0.00013  -0.01923   0.02330   0.00403  -2.00481
   D68        1.10152  -0.00038  -0.02475   0.02869   0.00389   1.10541
   D69        2.77346  -0.00012  -0.01701   0.02245   0.00543   2.77889
   D70       -0.48257   0.00047  -0.01737   0.02326   0.00585  -0.47672
   D71        1.33168  -0.00005  -0.02144   0.03200   0.01054   1.34222
   D72       -1.84114  -0.00030  -0.02695   0.03739   0.01040  -1.83074
   D73       -0.16921  -0.00004  -0.01922   0.03115   0.01194  -0.15727
   D74        2.85795   0.00054  -0.01958   0.03196   0.01236   2.87031
   D75       -1.05357  -0.00004  -0.00156  -0.00049  -0.00208  -1.05565
   D76        3.10041   0.00000  -0.00101  -0.00070  -0.00171   3.09870
   D77        1.07779  -0.00002  -0.00170   0.00005  -0.00168   1.07611
   D78        1.05487  -0.00002  -0.00171   0.00002  -0.00169   1.05318
   D79       -1.07434   0.00002  -0.00115  -0.00018  -0.00133  -1.07566
   D80       -3.09696   0.00000  -0.00185   0.00056  -0.00129  -3.09826
   D81       -3.13918  -0.00002  -0.00147  -0.00009  -0.00156  -3.14074
   D82        1.01480   0.00002  -0.00092  -0.00030  -0.00119   1.01361
   D83       -1.00783   0.00000  -0.00162   0.00044  -0.00115  -1.00898
   D84        0.08940  -0.00003   0.00767  -0.01002  -0.00232   0.08708
   D85       -3.05139  -0.00006   0.00779  -0.01308  -0.00524  -3.05663
   D86        2.21525  -0.00002   0.00705  -0.00927  -0.00222   2.21302
   D87       -0.92554  -0.00004   0.00716  -0.01232  -0.00514  -0.93069
   D88       -2.03748  -0.00005   0.00753  -0.01015  -0.00262  -2.04010
   D89        1.10491  -0.00007   0.00765  -0.01320  -0.00554   1.09938
   D90       -3.13977  -0.00001   0.00086  -0.00072   0.00019  -3.13958
   D91       -0.01595   0.00000  -0.00283   0.00263  -0.00020  -0.01615
   D92        0.00113   0.00001   0.00077   0.00193   0.00272   0.00385
   D93        3.12495   0.00002  -0.00293   0.00528   0.00233   3.12728
   D94        3.13835   0.00002  -0.00064   0.00080   0.00013   3.13848
   D95        0.01342  -0.00001   0.00106  -0.00073   0.00032   0.01374
   D96       -0.00263   0.00000  -0.00055  -0.00153  -0.00210  -0.00472
   D97       -3.12756  -0.00002   0.00115  -0.00306  -0.00191  -3.12947
   D98        0.00081  -0.00002  -0.00071  -0.00164  -0.00238  -0.00157
   D99        3.05739   0.00005  -0.00702   0.00540  -0.00170   3.05569
   D100      -3.12459  -0.00003   0.00265  -0.00468  -0.00201  -3.12660
   D101      -0.06801   0.00004  -0.00366   0.00236  -0.00134  -0.06935
   D102       0.00328  -0.00001   0.00012   0.00057   0.00070   0.00398
   D103      -3.11502  -0.00006  -0.00088  -0.00142  -0.00229  -3.11731
   D104       3.12816   0.00001  -0.00159   0.00211   0.00051   3.12867
   D105       0.00986  -0.00004  -0.00259   0.00011  -0.00248   0.00738
   D106      -0.00250   0.00002   0.00035   0.00064   0.00100  -0.00150
   D107      -3.05430  -0.00002   0.00747  -0.00708   0.00039  -3.05391
   D108       3.11579   0.00007   0.00134   0.00263   0.00398   3.11977
   D109       0.06399   0.00003   0.00846  -0.00508   0.00337   0.06736
   D110       0.33800  -0.00001   0.01462  -0.00814   0.00660   0.34461
   D111       1.88934   0.00029   0.01190  -0.00392   0.00799   1.89733
   D112      -2.91360   0.00048   0.01200  -0.00112   0.01093  -2.90267
   D113      -1.27242  -0.00080   0.00783  -0.00154   0.00626  -1.26616
   D114      -2.90777   0.00006   0.00665   0.00065   0.00738  -2.90038
   D115      -1.35643   0.00036   0.00392   0.00486   0.00877  -1.34766
   D116       0.12382   0.00055   0.00403   0.00767   0.01171   0.13553
   D117       1.76500  -0.00073  -0.00015   0.00724   0.00704   1.77204
   D118       0.14173  -0.00011   0.00003  -0.00466  -0.00455   0.13718
   D119      -2.09224   0.00000  -0.00971   0.00543  -0.00410  -2.09634
   D120      -0.12308   0.00010   0.01092  -0.01224  -0.00137  -0.12445
   D121      -1.69956  -0.00025   0.01376  -0.01710  -0.00347  -1.70302
   D122       3.13435  -0.00041   0.01468  -0.02028  -0.00567   3.12868
   D123       1.49935   0.00069   0.01657  -0.01793  -0.00152   1.49783
   D124      -2.21972   0.00004   0.00250  -0.00420  -0.00164  -2.22136
   D125       2.48699  -0.00031   0.00534  -0.00906  -0.00374   2.48326
   D126       1.03772  -0.00047   0.00627  -0.01224  -0.00594   1.03178
   D127      -0.59729   0.00063   0.00816  -0.00989  -0.00179  -0.59908
   D128       0.81999  -0.00053   0.00471   0.00309   0.00781   0.82779
   D129      -2.34523  -0.00022   0.00578   0.00722   0.01302  -2.33221
   D130       0.11082   0.00017   0.00417   0.00621   0.01040   0.12122
   D131      -3.10147   0.00028   0.00170   0.00169   0.00341  -3.09806
   D132      -3.00800  -0.00013   0.00312   0.00224   0.00538  -3.00263
   D133       0.06289  -0.00001   0.00066  -0.00228  -0.00161   0.06128
   D134      -1.15865  -0.00015  -0.00261   0.00009  -0.00252  -1.16117
   D135       0.88483  -0.00012  -0.00220  -0.00015  -0.00235   0.88248
   D136       3.01578  -0.00017  -0.00269  -0.00003  -0.00273   3.01306
   D137       1.96044   0.00015  -0.00159   0.00402   0.00244   1.96287
   D138      -2.27927   0.00017  -0.00118   0.00378   0.00260  -2.27667
   D139      -0.14831   0.00013  -0.00168   0.00390   0.00222  -0.14609
   D140       3.12186  -0.00022  -0.00058  -0.01723  -0.01781   3.10405
   D141       1.32882  -0.00024   0.00497  -0.02443  -0.01954   1.30928
   D142      -1.49313  -0.00007  -0.00841  -0.00849  -0.01688  -1.51001
   D143      -0.14832   0.00041  -0.00807  -0.01093  -0.01905  -0.16737
   D144      -0.05076  -0.00137  -0.01334   0.00206  -0.01121  -0.06197
   D145      -1.52605   0.00035   0.00454  -0.01303  -0.00848  -1.53453
   D146       0.50187   0.00016   0.00681  -0.01416  -0.00735   0.49452
   D147       2.57763   0.00006   0.00602  -0.01544  -0.00942   2.56821
   D148       1.68621   0.00023   0.00696  -0.00849  -0.00152   1.68469
   D149      -2.56906   0.00004   0.00923  -0.00962  -0.00039  -2.56944
   D150      -0.49329  -0.00006   0.00844  -0.01090  -0.00247  -0.49576
   D151       0.79432  -0.00012  -0.01070   0.01020  -0.00050   0.79383
   D152      -2.41517  -0.00006  -0.00582   0.01289   0.00706  -2.40811
   D153      -1.28621  -0.00002  -0.01182   0.01055  -0.00127  -1.28748
   D154       1.78749   0.00004  -0.00694   0.01324   0.00629   1.79377
   D155       2.94942  -0.00002  -0.01164   0.01178   0.00016   2.94957
   D156      -0.26007   0.00004  -0.00676   0.01447   0.00771  -0.25236
   D157       0.81294  -0.00003   0.01035  -0.01811  -0.00781   0.80513
   D158      -2.25589  -0.00009   0.00518  -0.02089  -0.01575  -2.27163
   D159       0.02802  -0.00013  -0.00904   0.00176  -0.00728   0.02074
   D160      -2.91969  -0.00012  -0.00150  -0.01197  -0.01347  -2.93316
   D161       3.09958  -0.00005  -0.00385   0.00447   0.00061   3.10019
   D162       0.15188  -0.00003   0.00369  -0.00927  -0.00558   0.14630
   D163      -2.61799   0.00022   0.00533   0.01449   0.01967  -2.59832
   D164       0.59046   0.00033   0.01011   0.00852   0.01873   0.60920
   D165      -1.10543   0.00019   0.00228   0.01547   0.01770  -1.08773
   D166       2.15575  -0.00030   0.00332   0.01427   0.01753   2.17328
   D167      -3.00569   0.00000   0.00939  -0.00666   0.00272  -3.00296
   D168      -0.93475   0.00005   0.00806  -0.00646   0.00159  -0.93316
   D169       1.19011   0.00008   0.01078  -0.00911   0.00167   1.19179
   D170       0.32781   0.00005   0.01683  -0.01990  -0.00308   0.32473
   D171       2.39874   0.00011   0.01550  -0.01971  -0.00421   2.39453
   D172      -1.75958   0.00013   0.01823  -0.02236  -0.00413  -1.76371
   D173       3.10528  -0.00046  -0.01223   0.02025   0.00805   3.11333
   D174      -1.38786  -0.00044  -0.01819   0.02809   0.00994  -1.37792
   D175       1.43661  -0.00054  -0.00425   0.01177   0.00742   1.44403
   D176       0.07951  -0.00097  -0.00501   0.01489   0.00985   0.08936
   D177       1.09357  -0.00036  -0.01715   0.00083  -0.01633   1.07724
   D178       3.13423  -0.00019  -0.01316   0.00268  -0.01048   3.12374
   D179      -1.02874  -0.00009  -0.01195   0.00028  -0.01167  -1.04041
   D180      -0.90941  -0.00010  -0.01716   0.00395  -0.01322  -0.92263
   D181       1.13125   0.00008  -0.01317   0.00579  -0.00738   1.12388
   D182      -3.03172   0.00017  -0.01196   0.00339  -0.00856  -3.04028
   D183      -3.02052  -0.00018  -0.01722   0.00402  -0.01321  -3.03372
   D184      -0.97986   0.00000  -0.01324   0.00587  -0.00736  -0.98722
   D185       1.14036   0.00009  -0.01203   0.00347  -0.00855   1.13181
   D186      -2.98148   0.00004  -0.04005  -0.02405  -0.06410  -3.04558
   D187      -0.89581   0.00013  -0.03960  -0.02396  -0.06355  -0.95936
   D188       1.21130  -0.00020  -0.04118  -0.02826  -0.06944   1.14187
   D189      -0.97022  -0.00019  -0.03903  -0.02726  -0.06630  -1.03652
   D190       1.11545  -0.00010  -0.03858  -0.02717  -0.06575   1.04970
   D191      -3.06063  -0.00043  -0.04016  -0.03147  -0.07163  -3.13226
   D192       1.12709  -0.00031  -0.03966  -0.02898  -0.06865   1.05844
   D193      -3.07043  -0.00022  -0.03921  -0.02889  -0.06810  -3.13853
   D194      -0.96332  -0.00056  -0.04079  -0.03319  -0.07398  -1.03730
   D195      -2.54129  -0.00046   0.04016  -0.05001  -0.00985  -2.55113
   D196       0.62270  -0.00001   0.04044  -0.04550  -0.00507   0.61764
   D197       1.58348  -0.00018   0.04622  -0.05070  -0.00447   1.57901
   D198      -1.53571   0.00027   0.04650  -0.04619   0.00030  -1.53541
   D199      -0.38838  -0.00035   0.04083  -0.05207  -0.01123  -0.39961
   D200       2.77561   0.00010   0.04111  -0.04756  -0.00645   2.76916
   D201      -2.94796  -0.00168  -0.01987  -0.03581  -0.05569  -3.00365
   D202       0.17074  -0.00208  -0.02017  -0.04038  -0.06055   0.11019
   D203       0.01325   0.00003   0.01122  -0.01040   0.00082   0.01407
   D204       2.92749   0.00028   0.00411   0.02443   0.02851   2.95600
   D205      -3.10568   0.00043   0.01143  -0.00582   0.00563  -3.10005
   D206      -0.19144   0.00068   0.00431   0.02901   0.03333  -0.15812
         Item               Value     Threshold  Converged?
 Maximum Force            0.005629     0.000450     NO 
 RMS     Force            0.000491     0.000300     NO 
 Maximum Displacement     0.405648     0.001800     NO 
 RMS     Displacement     0.049675     0.001200     NO 
 Predicted change in Energy=-3.211730D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.615712   -1.293615    0.823227
      2          6           0        6.122788   -0.084313    0.009409
      3          6           0        5.215724    1.156049    0.142306
      4          6           0        3.834573    0.978656   -0.490770
      5          8           0        3.644257    0.183831   -1.468625
      6          8           0        2.853116    1.721007    0.030306
      7          6           0        2.510378   -4.664093   -2.129718
      8          6           0        1.247409   -4.547637   -3.009272
      9          6           0        0.381134   -3.376156   -2.630721
     10          6           0        0.481655   -2.424917   -1.628229
     11          7           0       -0.781840   -3.027068   -3.341159
     12          6           0       -1.332082   -1.905735   -2.770894
     13          7           0       -0.587448   -1.518990   -1.727454
     14          6           0       -4.503139   -3.670319    2.138638
     15          6           0       -4.850544   -2.215042    2.515240
     16          6           0       -3.938880   -1.208115    1.865235
     17          6           0       -2.917210   -1.332563    0.935396
     18          7           0       -4.004197    0.168052    2.141251
     19          6           0       -3.045148    0.815177    1.397621
     20          7           0       -2.371739   -0.071155    0.655985
     21          1           0        4.623681   -1.604969    0.470384
     22          1           0        5.548114   -1.050183    1.894220
     23          1           0        6.293727   -2.150625    0.719290
     24          1           0        7.138322    0.180428    0.337989
     25          1           0        6.181293   -0.360940   -1.050274
     26          1           0        5.081647    1.442806    1.193318
     27          1           0        5.687771    2.015005   -0.359916
     28          1           0        3.126689   -3.760287   -2.201201
     29          1           0        3.118323   -5.516848   -2.451573
     30          1           0        2.246532   -4.817874   -1.075993
     31          1           0        1.550707   -4.450665   -4.062719
     32          1           0        0.665287   -5.479073   -2.936536
     33          1           0        1.236533   -2.308908   -0.869407
     34          1           0       -1.141455   -3.514108   -4.152244
     35          1           0       -2.213760   -1.400580   -3.129265
     36          1           0       -4.585761   -3.830800    1.056622
     37          1           0       -3.483179   -3.927530    2.448583
     38          1           0       -5.191960   -4.363795    2.633355
     39          1           0       -4.799997   -2.103039    3.608761
     40          1           0       -5.892999   -2.007574    2.229858
     41          1           0       -2.533694   -2.224176    0.468803
     42          1           0       -4.642516    0.606742    2.792807
     43          1           0       -2.852444    1.874889    1.424499
     44          8           0        0.977271    1.099484   -1.412959
     45          1           0        1.519889    0.549331   -2.022781
     46          1           0        1.756729    1.456704   -0.700830
     47          6           0       -2.774629    2.194762   -2.168555
     48          8           0       -2.121407    1.112111   -2.062050
     49          7           0       -2.186679    3.413796   -1.990178
     50          6           0       -0.741776    3.586539   -1.810420
     51          6           0       -0.270651    3.484063   -0.354388
     52          8           0       -0.696018    2.542297    0.403408
     53          7           0        0.652803    4.386671    0.034829
     54          1           0       -0.211096    2.771842   -2.321990
     55          1           0       -0.444893    4.540946   -2.258241
     56          1           0       -2.766616    4.242501   -2.049943
     57          1           0        0.960230    5.077457   -0.641074
     58          6           0        1.410636    4.297018    1.301243
     59          1           0        1.980291    5.221373    1.431491
     60          1           0        0.716281    4.192459    2.141352
     61          1           0        2.097806    3.442268    1.254928
     62          6           0       -4.248178    2.183663   -2.525667
     63          1           0       -4.363897    1.812525   -3.550965
     64          1           0       -4.774297    1.488406   -1.864111
     65          1           0       -4.716403    3.170980   -2.459151
     66         30           0       -0.678892    0.254781   -0.594190
     67          6           0        1.873197   -0.975857    4.414910
     68          1           0        2.064273    0.048433    4.770022
     69          1           0        2.697873   -1.579651    4.815609
     70          6           0        1.950612   -1.045480    2.871996
     71          1           0        2.958578   -0.768262    2.528826
     72          1           0        1.776791   -2.072551    2.532966
     73          8           0        0.503711   -0.565106    0.985513
     74          6           0        0.978455   -0.165303    2.100076
     75          7           0        0.656296    1.052637    2.600595
     76          1           0        1.065555    1.374558    3.466408
     77          1           0        0.138643    1.708553    2.011571
     78          6           0        0.537844   -1.495035    4.989670
     79          1           0        0.385689   -2.548378    4.721407
     80          1           0        0.527921   -1.423495    6.083704
     81          1           0       -0.318550   -0.924392    4.607301
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0945937      0.0764409      0.0702672
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4804.3146436384 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33046 LenP2D=  119019.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999852    0.016471    0.004721    0.001569 Ang=   1.97 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98494860     A.U. after   11 cycles
            NFock= 11  Conv=0.56D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33046 LenP2D=  119019.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000183905   -0.000011308    0.000105733
      3        6          -0.000117053   -0.000032847    0.000094489
      4        6           0.000330577   -0.000338389   -0.000161036
      5        8          -0.000444701    0.000329494   -0.000086319
      6        8           0.000706638    0.000421092    0.000472893
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000083083    0.000033712    0.000008574
      9        6           0.000028351    0.000106805    0.000058084
     10        6          -0.000040908   -0.000114020    0.000034780
     11        7           0.000102534   -0.000109782    0.000044488
     12        6          -0.000102541    0.000165696    0.000232494
     13        7          -0.000271296   -0.000414675   -0.000443879
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000038984    0.000130789   -0.000059607
     16        6           0.000159287   -0.000279252    0.000439807
     17        6          -0.000054231    0.000063676   -0.000432887
     18        7          -0.000145327   -0.000113252    0.000056240
     19        6           0.000068620    0.000145575    0.000071459
     20        7          -0.000177438    0.000539143    0.000032092
     21        1          -0.000188895    0.000130496    0.000023099
     22        1          -0.000067107    0.000013019   -0.000138198
     23        1          -0.000006823   -0.000052061   -0.000063058
     24        1           0.000011060   -0.000011560    0.000030836
     25        1          -0.000057733   -0.000125087   -0.000012438
     26        1           0.000085700    0.000067083   -0.000041495
     27        1          -0.000027499    0.000010606   -0.000137420
     28        1          -0.000006809    0.000006672    0.000059613
     29        1          -0.000005548   -0.000023777    0.000042421
     30        1           0.000008263   -0.000020213    0.000009620
     31        1          -0.000018117    0.000025454    0.000005065
     32        1           0.000012003    0.000011669    0.000010148
     33        1           0.000120988   -0.000019959   -0.000108733
     34        1           0.000050788   -0.000021178    0.000004190
     35        1           0.000062311   -0.000045885   -0.000052729
     36        1          -0.000019447    0.000008152   -0.000009091
     37        1          -0.000005380   -0.000015783    0.000022439
     38        1          -0.000011817   -0.000002503   -0.000012742
     39        1          -0.000035081   -0.000021470   -0.000027392
     40        1           0.000047498    0.000048135   -0.000016062
     41        1          -0.000024990   -0.000024150   -0.000034869
     42        1          -0.000028509   -0.000036852   -0.000031555
     43        1          -0.000082568   -0.000101222   -0.000070178
     44        8           0.001026680   -0.000263382    0.000519442
     45        1           0.000545222   -0.000089063    0.000141690
     46        1          -0.001518830    0.000682935   -0.001446904
     47        6           0.000336535   -0.000488014    0.000007843
     48        8          -0.000391279    0.000546104   -0.000103715
     49        7          -0.000086856    0.000266598    0.000083327
     50        6          -0.000190811   -0.000116039    0.000310442
     51        6           0.000596400   -0.000755802   -0.000889979
     52        8          -0.000507656    0.001340089   -0.000146755
     53        7          -0.000448200    0.000038837   -0.000510027
     54        1           0.000093018    0.000006467    0.000097503
     55        1          -0.000017704   -0.000002213   -0.000052303
     56        1          -0.000066898    0.000030953    0.000023671
     57        1          -0.000111372   -0.000152543    0.000107717
     58        6           0.000034763   -0.000172202    0.000646548
     59        1           0.000096383   -0.000049849   -0.000052564
     60        1           0.000027761   -0.000144665   -0.000234945
     61        1           0.000239030    0.000033954    0.000252397
     62        6          -0.000048563   -0.000014282    0.000001458
     63        1           0.000027035    0.000002228    0.000001181
     64        1          -0.000018354    0.000000078   -0.000005676
     65        1           0.000009328    0.000012655    0.000013857
     66       30           0.000238454   -0.001414192    0.000716063
     67        6          -0.000183316    0.000053765   -0.000070988
     68        1          -0.000057160    0.000416121   -0.000110447
     69        1          -0.000047439   -0.000063975   -0.000131053
     70        6           0.000325899   -0.000720672    0.000220893
     71        1           0.000153898    0.000068541   -0.000107426
     72        1          -0.000110488   -0.000052798   -0.000018210
     73        8          -0.000370810    0.000585344   -0.000246048
     74        6           0.000002400   -0.000249055    0.000711028
     75        7           0.000153991    0.000022763    0.000039572
     76        1          -0.000219579    0.000320972    0.000075049
     77        1           0.000438626    0.000246794    0.000139092
     78        6          -0.000013149   -0.000235188    0.000202395
     79        1           0.000090987   -0.000183904    0.000070464
     80        1          -0.000136509   -0.000089344   -0.000314789
     81        1           0.000044133    0.000292433    0.000068207
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001518830 RMS     0.000296499

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001533352 RMS     0.000235520
 Search for a local minimum.
 Step number  28 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27   28
 DE= -3.46D-04 DEPred=-3.21D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 2.46D-01 DXNew= 2.1213D+00 7.3799D-01
 Trust test= 1.08D+00 RLast= 2.46D-01 DXMaxT set to 1.26D+00
 ITU=  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00174   0.00186   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00261   0.00264   0.00349   0.00419   0.00429
     Eigenvalues ---    0.00501   0.00547   0.00605   0.00695   0.00732
     Eigenvalues ---    0.00859   0.00942   0.00980   0.01045   0.01206
     Eigenvalues ---    0.01303   0.01327   0.01364   0.01380   0.01454
     Eigenvalues ---    0.01572   0.01662   0.01815   0.01823   0.01831
     Eigenvalues ---    0.01908   0.01921   0.01988   0.02029   0.02113
     Eigenvalues ---    0.02172   0.02203   0.02234   0.02277   0.02350
     Eigenvalues ---    0.02635   0.02767   0.02933   0.03102   0.03351
     Eigenvalues ---    0.03437   0.03500   0.03589   0.03741   0.03875
     Eigenvalues ---    0.04024   0.04124   0.04373   0.04720   0.04803
     Eigenvalues ---    0.05048   0.05106   0.05185   0.05386   0.05399
     Eigenvalues ---    0.05406   0.05420   0.05426   0.05487   0.05491
     Eigenvalues ---    0.05522   0.05523   0.05535   0.05709   0.06100
     Eigenvalues ---    0.06185   0.06846   0.06909   0.07105   0.07441
     Eigenvalues ---    0.07489   0.07559   0.07726   0.07928   0.08314
     Eigenvalues ---    0.08411   0.08548   0.08893   0.09275   0.09389
     Eigenvalues ---    0.09413   0.09541   0.09676   0.09740   0.10071
     Eigenvalues ---    0.10129   0.10556   0.11136   0.12115   0.12296
     Eigenvalues ---    0.12469   0.12677   0.12846   0.12889   0.13186
     Eigenvalues ---    0.13306   0.14130   0.14210   0.14802   0.14979
     Eigenvalues ---    0.15590   0.15765   0.15847   0.15945   0.15959
     Eigenvalues ---    0.15985   0.15987   0.15990   0.15993   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16007
     Eigenvalues ---    0.16017   0.16024   0.16036   0.16096   0.16141
     Eigenvalues ---    0.16211   0.16309   0.16594   0.17300   0.19312
     Eigenvalues ---    0.20062   0.20801   0.21205   0.21825   0.21927
     Eigenvalues ---    0.22217   0.22310   0.22440   0.22719   0.22827
     Eigenvalues ---    0.22887   0.23272   0.23519   0.23625   0.24461
     Eigenvalues ---    0.24700   0.24901   0.25012   0.25167   0.26342
     Eigenvalues ---    0.27704   0.27950   0.28013   0.28162   0.28231
     Eigenvalues ---    0.28271   0.28706   0.29332   0.29654   0.30709
     Eigenvalues ---    0.31514   0.31694   0.31844   0.33581   0.33630
     Eigenvalues ---    0.33649   0.33670   0.33706   0.33742   0.33752
     Eigenvalues ---    0.33764   0.33852   0.33935   0.33971   0.33988
     Eigenvalues ---    0.34030   0.34040   0.34053   0.34069   0.34094
     Eigenvalues ---    0.34115   0.34159   0.34167   0.34237   0.34274
     Eigenvalues ---    0.34287   0.34298   0.34308   0.34456   0.34714
     Eigenvalues ---    0.35060   0.35547   0.36260   0.36303   0.36321
     Eigenvalues ---    0.36346   0.37039   0.37119   0.37229   0.37238
     Eigenvalues ---    0.37294   0.37338   0.37856   0.39311   0.39598
     Eigenvalues ---    0.40354   0.42416   0.42649   0.44942   0.45163
     Eigenvalues ---    0.45421   0.45474   0.45604   0.45622   0.45642
     Eigenvalues ---    0.47887   0.48744   0.48945   0.49196   0.49293
     Eigenvalues ---    0.49953   0.54909   0.55391   0.56102   0.56625
     Eigenvalues ---    0.71539   0.72355   0.74820   0.781131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-5.40846609D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25329   -0.18713    0.00328    0.01979   -0.08923
 Iteration  1 RMS(Cart)=  0.06503470 RMS(Int)=  0.00046776
 Iteration  2 RMS(Cart)=  0.00110318 RMS(Int)=  0.00002708
 Iteration  3 RMS(Cart)=  0.00000046 RMS(Int)=  0.00002708
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00005   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00018   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00018   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00004   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00012   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00015   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00003   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00004   0.00000   0.00000   0.00000  -2.60749
    R1        2.91645   0.00001  -0.00014  -0.00049  -0.00065   2.91580
    R2        2.07489  -0.00020   0.00003  -0.00046  -0.00043   2.07445
    R3        2.07943   0.00013   0.00009   0.00057   0.00069   2.08012
    R4        2.07438   0.00003   0.00002   0.00015   0.00014   2.07452
    R5        2.91467   0.00026  -0.00004   0.00013   0.00012   2.91479
    R6        2.07815  -0.00002   0.00003  -0.00002   0.00001   2.07816
    R7        2.07257   0.00001   0.00000   0.00000  -0.00001   2.07256
    R8        2.89062   0.00009  -0.00012  -0.00009  -0.00020   2.89042
    R9        2.07426   0.00006  -0.00001   0.00036   0.00035   2.07461
   R10        2.08115  -0.00003   0.00002  -0.00002   0.00000   2.08116
   R11        2.40832  -0.00011  -0.00020  -0.00094  -0.00119   2.40713
   R12        2.52536   0.00009   0.00009   0.00064   0.00076   2.52612
   R13        4.20591   0.00030   0.00785   0.01263   0.02044   4.22635
   R14        2.53989  -0.00082  -0.00366  -0.00784  -0.01144   2.52845
   R15        2.91672  -0.00002   0.00006   0.00007   0.00016   2.91687
   R16        2.07166   0.00001   0.00003   0.00008   0.00009   2.07174
   R17        2.07042   0.00004   0.00000   0.00010   0.00013   2.07055
   R18        2.07319   0.00000   0.00002  -0.00004  -0.00004   2.07315
   R19        2.84471  -0.00009   0.00008   0.00036   0.00042   2.84514
   R20        2.07968   0.00001   0.00000   0.00001   0.00002   2.07970
   R21        2.08019   0.00000  -0.00001  -0.00009  -0.00010   2.08009
   R22        2.61845  -0.00006  -0.00001   0.00001  -0.00006   2.61839
   R23        2.65847   0.00008   0.00007   0.00020   0.00029   2.65876
   R24        2.65473  -0.00016   0.00019   0.00017   0.00032   2.65505
   R25        2.03452  -0.00001  -0.00006  -0.00009  -0.00015   2.03437
   R26        2.59475   0.00003  -0.00009  -0.00007  -0.00013   2.59462
   R27        1.91263   0.00003   0.00002   0.00008   0.00010   1.91273
   R28        2.53027   0.00015  -0.00001   0.00022   0.00021   2.53049
   R29        2.03615   0.00001   0.00003   0.00000   0.00003   2.03618
   R30        3.98141   0.00009  -0.00109   0.00108  -0.00004   3.98137
   R31        2.91554   0.00001  -0.00008  -0.00046  -0.00052   2.91502
   R32        2.07297  -0.00001   0.00001  -0.00007  -0.00008   2.07289
   R33        2.07228   0.00000   0.00004  -0.00007  -0.00001   2.07228
   R34        2.07020   0.00000   0.00001   0.00002   0.00001   2.07021
   R35        2.84562  -0.00010  -0.00001  -0.00061  -0.00060   2.84502
   R36        2.07946   0.00003   0.00001   0.00014   0.00015   2.07962
   R37        2.07973   0.00005   0.00003   0.00013   0.00016   2.07988
   R38        2.62114  -0.00024   0.00006  -0.00015  -0.00008   2.62106
   R39        2.65524  -0.00003  -0.00012  -0.00039  -0.00050   2.65474
   R40        2.65017   0.00008   0.00007   0.00013   0.00022   2.65039
   R41        2.03509   0.00001   0.00002  -0.00007  -0.00005   2.03505
   R42        2.59900   0.00002  -0.00007  -0.00029  -0.00036   2.59863
   R43        1.91267  -0.00001  -0.00001  -0.00003  -0.00005   1.91262
   R44        2.52764  -0.00010   0.00006  -0.00005   0.00001   2.52765
   R45        2.03604  -0.00008  -0.00003  -0.00018  -0.00021   2.03583
   R46        4.02423  -0.00029   0.00166  -0.00314  -0.00147   4.02276
   R47        1.86019  -0.00014  -0.00005  -0.00037  -0.00040   1.85979
   R48        2.10625   0.00144   0.00189   0.00698   0.00892   2.11517
   R49        3.83888  -0.00035  -0.00171  -0.00233  -0.00403   3.83485
   R50        2.39792  -0.00002   0.00001  -0.00016  -0.00015   2.39777
   R51        2.57970   0.00036  -0.00009   0.00068   0.00061   2.58031
   R52        2.86529  -0.00003   0.00005  -0.00013  -0.00008   2.86520
   R53        4.21306  -0.00001  -0.00239  -0.00240  -0.00481   4.20826
   R54        2.77082  -0.00002  -0.00003   0.00035   0.00035   2.77117
   R55        1.91474  -0.00001   0.00004  -0.00002   0.00002   1.91476
   R56        2.89843   0.00038  -0.00017   0.00177   0.00161   2.90004
   R57        2.07617   0.00000   0.00025   0.00029   0.00054   2.07671
   R58        2.06973  -0.00002   0.00007   0.00001   0.00008   2.06981
   R59        2.42159  -0.00127   0.00012  -0.00190  -0.00178   2.41980
   R60        2.54865  -0.00025  -0.00011  -0.00040  -0.00052   2.54814
   R61        4.71608   0.00014   0.01261   0.01748   0.03008   4.74616
   R62        1.91650  -0.00002  -0.00006  -0.00010  -0.00016   1.91635
   R63        2.79408  -0.00068   0.00023  -0.00214  -0.00192   2.79217
   R64        2.06656  -0.00008  -0.00009  -0.00036  -0.00045   2.06611
   R65        2.06909   0.00022   0.00013   0.00066   0.00079   2.06988
   R66        2.07435  -0.00015   0.00005  -0.00044  -0.00039   2.07396
   R67        2.07213   0.00000   0.00001  -0.00001   0.00000   2.07213
   R68        2.06823  -0.00001   0.00001  -0.00002  -0.00001   2.06821
   R69        2.06876   0.00001   0.00000   0.00002   0.00002   2.06878
   R70        4.03810  -0.00059   0.00028  -0.00171  -0.00142   4.03668
   R71        2.08023   0.00043   0.00018   0.00000   0.00018   2.08041
   R72        2.07459   0.00011  -0.00006   0.00026   0.00020   2.07479
   R73        2.92232   0.00027   0.00007   0.00123   0.00131   2.92362
   R74        2.91720   0.00006   0.00073   0.00027   0.00100   2.91820
   R75        2.07922  -0.00015  -0.00009  -0.00101  -0.00109   2.07813
   R76        2.07012   0.00002   0.00021  -0.00046  -0.00025   2.06987
   R77        2.87565   0.00036   0.00113   0.00032   0.00145   2.87710
   R78        2.41077  -0.00090   0.00014  -0.00086  -0.00072   2.41005
   R79        2.56173   0.00049  -0.00016  -0.00107  -0.00124   2.56050
   R80        1.90924   0.00010   0.00015   0.00003   0.00018   1.90941
   R81        1.93191   0.00047   0.00022  -0.00074  -0.00052   1.93139
   R82        2.07410   0.00021   0.00010  -0.00027  -0.00017   2.07393
   R83        2.07192   0.00032   0.00010   0.00069   0.00079   2.07271
   R84        2.07461   0.00021  -0.00003   0.00015   0.00012   2.07473
    A1        1.92794  -0.00017   0.00003  -0.00073  -0.00070   1.92724
    A2        1.93914  -0.00001  -0.00015  -0.00007  -0.00023   1.93891
    A3        1.93787   0.00012  -0.00011   0.00060   0.00051   1.93837
    A4        1.89653   0.00010   0.00027   0.00091   0.00116   1.89769
    A5        1.88204   0.00003   0.00004   0.00003   0.00008   1.88212
    A6        1.87844  -0.00006  -0.00006  -0.00072  -0.00079   1.87765
    A7        1.97303   0.00023   0.00028   0.00055   0.00089   1.97393
    A8        1.91186  -0.00008   0.00007  -0.00034  -0.00029   1.91157
    A9        1.90645  -0.00013  -0.00021  -0.00068  -0.00092   1.90553
   A10        1.90047  -0.00008  -0.00015  -0.00045  -0.00062   1.89986
   A11        1.89384   0.00003  -0.00006   0.00104   0.00096   1.89480
   A12        1.87564   0.00002   0.00006  -0.00013  -0.00006   1.87559
   A13        1.98458   0.00000  -0.00014  -0.00052  -0.00067   1.98391
   A14        1.94382   0.00010   0.00007   0.00007   0.00017   1.94399
   A15        1.91331  -0.00004  -0.00026   0.00125   0.00097   1.91428
   A16        1.89261  -0.00007   0.00003  -0.00063  -0.00061   1.89201
   A17        1.86370   0.00005   0.00023   0.00123   0.00147   1.86517
   A18        1.86006  -0.00005   0.00010  -0.00144  -0.00134   1.85873
   A19        2.12318  -0.00032   0.00000  -0.00069  -0.00071   2.12247
   A20        2.02342   0.00022  -0.00011  -0.00003  -0.00006   2.02336
   A21        2.13644   0.00010   0.00008   0.00071   0.00074   2.13718
   A22        1.80407   0.00024  -0.00060  -0.00105  -0.00175   1.80232
   A23        1.85224  -0.00033   0.00065   0.00313   0.00377   1.85601
   A24        1.93977  -0.00004  -0.00012  -0.00041  -0.00053   1.93924
   A25        1.92343  -0.00005   0.00015  -0.00014  -0.00002   1.92341
   A26        1.94027   0.00001  -0.00003   0.00029   0.00026   1.94052
   A27        1.88660   0.00002  -0.00013  -0.00040  -0.00053   1.88607
   A28        1.88956   0.00004   0.00011   0.00059   0.00073   1.89029
   A29        1.88231   0.00002   0.00003   0.00007   0.00009   1.88240
   A30        1.96741  -0.00015   0.00008   0.00056   0.00056   1.96797
   A31        1.90352   0.00002  -0.00018  -0.00057  -0.00072   1.90280
   A32        1.90840   0.00007   0.00012   0.00036   0.00050   1.90889
   A33        1.90788   0.00004  -0.00005  -0.00041  -0.00044   1.90744
   A34        1.91511   0.00003   0.00002   0.00001   0.00005   1.91516
   A35        1.85829  -0.00001   0.00001   0.00002   0.00002   1.85831
   A36        2.31099  -0.00025   0.00008  -0.00030  -0.00031   2.31069
   A37        2.14342   0.00014  -0.00007   0.00009   0.00011   2.14353
   A38        1.82863   0.00010  -0.00002   0.00019   0.00017   1.82880
   A39        1.91388  -0.00002  -0.00002  -0.00002  -0.00002   1.91386
   A40        2.25851   0.00010   0.00031   0.00104   0.00134   2.25985
   A41        2.11051  -0.00008  -0.00028  -0.00099  -0.00128   2.10923
   A42        1.90095  -0.00012   0.00005  -0.00027  -0.00024   1.90071
   A43        2.18831   0.00008   0.00002   0.00048   0.00050   2.18882
   A44        2.19373   0.00003  -0.00007  -0.00023  -0.00029   2.19344
   A45        1.91418  -0.00001   0.00002   0.00030   0.00030   1.91448
   A46        2.18053   0.00001  -0.00001   0.00011   0.00011   2.18064
   A47        2.18810   0.00000  -0.00002  -0.00037  -0.00037   2.18773
   A48        1.86712   0.00004  -0.00003  -0.00020  -0.00023   1.86689
   A49        2.13880   0.00000  -0.00175  -0.00065  -0.00256   2.13625
   A50        2.26296  -0.00005   0.00155  -0.00051   0.00115   2.26411
   A51        1.94100  -0.00001  -0.00005  -0.00019  -0.00024   1.94076
   A52        1.94087   0.00003   0.00007   0.00029   0.00034   1.94121
   A53        1.92334   0.00000  -0.00011  -0.00027  -0.00037   1.92296
   A54        1.89076  -0.00002   0.00003  -0.00011  -0.00009   1.89067
   A55        1.88123   0.00001   0.00008   0.00020   0.00030   1.88152
   A56        1.88463  -0.00001  -0.00002   0.00010   0.00008   1.88471
   A57        1.97039  -0.00013   0.00024  -0.00042  -0.00014   1.97025
   A58        1.90523   0.00003  -0.00006  -0.00005  -0.00010   1.90513
   A59        1.90478   0.00006  -0.00005   0.00037   0.00030   1.90508
   A60        1.91037   0.00004  -0.00017  -0.00026  -0.00044   1.90993
   A61        1.91291   0.00003   0.00004   0.00017   0.00020   1.91311
   A62        1.85669  -0.00002  -0.00002   0.00022   0.00020   1.85689
   A63        2.31219   0.00018   0.00016   0.00135   0.00152   2.31371
   A64        2.14359  -0.00008  -0.00015  -0.00115  -0.00132   2.14226
   A65        1.82741  -0.00010   0.00000  -0.00019  -0.00020   1.82721
   A66        1.91703   0.00010  -0.00002   0.00001  -0.00001   1.91702
   A67        2.24855  -0.00007  -0.00013  -0.00020  -0.00033   2.24821
   A68        2.11747  -0.00004   0.00015   0.00025   0.00040   2.11787
   A69        1.89886   0.00012   0.00006   0.00046   0.00053   1.89938
   A70        2.18987  -0.00009   0.00001  -0.00046  -0.00046   2.18941
   A71        2.19433  -0.00004  -0.00006   0.00000  -0.00006   2.19427
   A72        1.91673  -0.00011   0.00001  -0.00030  -0.00028   1.91645
   A73        2.18220   0.00007   0.00017   0.00027   0.00045   2.18265
   A74        2.18406   0.00003  -0.00018  -0.00002  -0.00020   2.18386
   A75        1.86474  -0.00002  -0.00005   0.00004  -0.00003   1.86471
   A76        2.16981  -0.00015   0.00066   0.00014   0.00080   2.17060
   A77        2.24504   0.00017  -0.00043  -0.00021  -0.00066   2.24438
   A78        1.76139   0.00020   0.00055   0.00332   0.00380   1.76519
   A79        2.05635   0.00005  -0.00269  -0.00375  -0.00649   2.04986
   A80        2.03296  -0.00018  -0.00149   0.00129  -0.00021   2.03275
   A81        2.05294  -0.00039  -0.00233  -0.00342  -0.00566   2.04728
   A82        2.12847  -0.00038   0.00051  -0.00082  -0.00032   2.12815
   A83        2.11042   0.00018  -0.00032   0.00020  -0.00012   2.11030
   A84        2.04416   0.00020  -0.00017   0.00060   0.00044   2.04459
   A85        2.36947   0.00020  -0.00007   0.00225   0.00213   2.37160
   A86        2.14796  -0.00046   0.00035  -0.00035   0.00002   2.14798
   A87        2.06705   0.00029  -0.00036   0.00062   0.00025   2.06730
   A88        2.06565   0.00017  -0.00013  -0.00003  -0.00017   2.06548
   A89        1.99457   0.00011   0.00035  -0.00067  -0.00031   1.99426
   A90        1.90874  -0.00026  -0.00018  -0.00023  -0.00040   1.90833
   A91        1.89616   0.00013   0.00004   0.00036   0.00040   1.89656
   A92        1.81740   0.00012  -0.00059   0.00100   0.00040   1.81780
   A93        1.94240  -0.00013   0.00049  -0.00003   0.00046   1.94286
   A94        1.90166   0.00001  -0.00016  -0.00045  -0.00060   1.90106
   A95        2.10426   0.00052   0.00001   0.00017   0.00013   2.10440
   A96        2.02591   0.00031   0.00033   0.00041   0.00074   2.02665
   A97        2.15133  -0.00085  -0.00031  -0.00115  -0.00146   2.14987
   A98        2.02080  -0.00080   0.00127  -0.00244  -0.00123   2.01957
   A99        2.06130   0.00039   0.00028  -0.00071  -0.00044   2.06086
   A100       2.16222  -0.00084  -0.00061  -0.00186  -0.00247   2.15975
   A101       2.04515   0.00040   0.00068   0.00186   0.00254   2.04769
   A102       1.89415   0.00012  -0.00014   0.00085   0.00071   1.89486
   A103       1.91553   0.00027   0.00046   0.00106   0.00152   1.91704
   A104       1.90915  -0.00054  -0.00059  -0.00404  -0.00464   1.90451
   A105       1.89618  -0.00006   0.00054  -0.00009   0.00045   1.89664
   A106       1.91464   0.00018  -0.00040   0.00357   0.00317   1.91781
   A107       1.93372   0.00003   0.00013  -0.00125  -0.00113   1.93259
   A108       1.90209   0.00004  -0.00018   0.00001  -0.00016   1.90192
   A109       1.90653  -0.00003  -0.00006  -0.00020  -0.00026   1.90627
   A110       1.97659   0.00001   0.00010  -0.00002   0.00008   1.97667
   A111       1.87492   0.00000   0.00003   0.00003   0.00005   1.87497
   A112       1.89329  -0.00002   0.00008   0.00010   0.00018   1.89347
   A113       1.90772   0.00001   0.00003   0.00009   0.00011   1.90783
   A114       1.79407   0.00020   0.00252   0.00507   0.00759   1.80166
   A115       1.66885   0.00059   0.00215   0.00678   0.00894   1.67779
   A116       1.56848   0.00030   0.00197   0.00413   0.00618   1.57467
   A117       1.62141   0.00007  -0.00199  -0.00293  -0.00499   1.61642
   A118       1.50177   0.00011  -0.00096   0.00359   0.00256   1.50433
   A119       1.47079   0.00003  -0.00410  -0.00839  -0.01246   1.45833
   A120       1.51799   0.00021  -0.00024   0.00193   0.00179   1.51978
   A121       1.67321  -0.00028  -0.00180  -0.00790  -0.00980   1.66341
   A122       1.35469  -0.00086  -0.00108  -0.00396  -0.00497   1.34972
   A123       1.57711  -0.00020   0.00281   0.00135   0.00423   1.58134
   A124       1.47692   0.00016   0.00114  -0.00125  -0.00016   1.47677
   A125       1.63081  -0.00054  -0.00113  -0.00110  -0.00221   1.62860
   A126       1.83758   0.00000  -0.00093   0.00024  -0.00069   1.83689
   A127       1.93378   0.00002   0.00054   0.00057   0.00112   1.93490
   A128       1.92088   0.00004   0.00046  -0.00051  -0.00005   1.92083
   A129       1.87738   0.00004   0.00001  -0.00098  -0.00097   1.87641
   A130       1.90597  -0.00005  -0.00009  -0.00098  -0.00107   1.90490
   A131       1.98192  -0.00005  -0.00009   0.00151   0.00142   1.98334
   A132       1.92379  -0.00021   0.00040  -0.00360  -0.00320   1.92059
   A133       1.92096  -0.00002  -0.00012   0.00000  -0.00013   1.92083
   A134       2.03543   0.00032   0.00132   0.00331   0.00462   2.04005
   A135       1.85986   0.00006  -0.00058   0.00239   0.00181   1.86167
   A136       1.85595  -0.00015  -0.00065  -0.00292  -0.00359   1.85237
   A137       1.85869   0.00000  -0.00052   0.00090   0.00036   1.85906
   A138       2.39143  -0.00153  -0.00568  -0.00113  -0.00681   2.38461
   A139       2.09400   0.00025  -0.00127  -0.00032  -0.00159   2.09240
   A140       2.07624   0.00073   0.00081   0.00209   0.00289   2.07913
   A141       2.11263  -0.00098   0.00049  -0.00177  -0.00129   2.11134
   A142       2.10182   0.00018   0.00004   0.00099   0.00095   2.10277
   A143       2.07606  -0.00006   0.00146  -0.00224  -0.00087   2.07519
   A144       2.08798  -0.00013   0.00036  -0.00340  -0.00313   2.08484
   A145       1.93016   0.00015  -0.00011   0.00042   0.00031   1.93047
   A146       1.93628  -0.00011   0.00070  -0.00183  -0.00113   1.93515
   A147       1.95012  -0.00026  -0.00032  -0.00016  -0.00049   1.94963
   A148       1.88100  -0.00001  -0.00028   0.00059   0.00031   1.88131
   A149       1.88134   0.00009   0.00025   0.00128   0.00153   1.88287
   A150       1.88237   0.00016  -0.00024  -0.00020  -0.00045   1.88192
   A151       2.94663   0.00019   0.00200  -0.00220  -0.00025   2.94638
   A152       3.26486   0.00023  -0.00157  -0.00332  -0.00488   3.25999
   A153       3.46292   0.00079   0.00467   0.01184   0.01653   3.47945
   A154       3.18990   0.00036  -0.00002   0.00120   0.00119   3.19109
   A155       3.13801  -0.00006  -0.00192  -0.00351  -0.00546   3.13255
   A156       3.24727  -0.00047  -0.00309  -0.00361  -0.00673   3.24054
   A157       3.17296  -0.00008  -0.00227  -0.00295  -0.00517   3.16779
   A158       3.25560  -0.00041   0.00115  -0.00607  -0.00493   3.25067
    D1        1.07192   0.00004   0.00123   0.00338   0.00458   1.07650
    D2       -3.08855   0.00003   0.00128   0.00292   0.00419  -3.08436
    D3       -1.03848  -0.00007   0.00127   0.00217   0.00342  -1.03506
    D4       -1.03421   0.00003   0.00098   0.00276   0.00374  -1.03047
    D5        1.08851   0.00003   0.00102   0.00231   0.00335   1.09186
    D6        3.13858  -0.00007   0.00102   0.00156   0.00258   3.14116
    D7       -3.12416   0.00004   0.00123   0.00332   0.00455  -3.11961
    D8       -1.00145   0.00003   0.00127   0.00287   0.00416  -0.99729
    D9        1.04862  -0.00007   0.00127   0.00212   0.00339   1.05201
   D10       -1.17259  -0.00002   0.00376  -0.00292   0.00085  -1.17175
   D11        0.97198  -0.00003   0.00374  -0.00409  -0.00033   0.97165
   D12        3.02613  -0.00005   0.00375  -0.00504  -0.00127   3.02486
   D13        2.98148  -0.00001   0.00360  -0.00253   0.00106   2.98254
   D14       -1.15713  -0.00002   0.00358  -0.00370  -0.00012  -1.15725
   D15        0.89701  -0.00004   0.00359  -0.00464  -0.00105   0.89596
   D16        0.94494  -0.00001   0.00363  -0.00270   0.00094   0.94588
   D17        3.08952  -0.00002   0.00362  -0.00387  -0.00024   3.08928
   D18       -1.13953  -0.00004   0.00363  -0.00481  -0.00118  -1.14070
   D19       -0.48147   0.00004   0.00314   0.00585   0.00903  -0.47244
   D20        2.67773   0.00010   0.00470   0.00623   0.01098   2.68870
   D21       -2.65388  -0.00005   0.00313   0.00660   0.00974  -2.64414
   D22        0.50532   0.00001   0.00468   0.00699   0.01169   0.51701
   D23        1.63099   0.00002   0.00288   0.00795   0.01085   1.64184
   D24       -1.49299   0.00008   0.00444   0.00834   0.01279  -1.48020
   D25       -3.04718  -0.00017  -0.00291  -0.01396  -0.01684  -3.06402
   D26        0.07566  -0.00023  -0.00456  -0.01438  -0.01892   0.05674
   D27        3.09583   0.00016   0.00167   0.01258   0.01426   3.11009
   D28       -0.02800   0.00022   0.00324   0.01298   0.01624  -0.01177
   D29       -0.17549   0.00013   0.00377   0.00771   0.01150  -0.16399
   D30       -0.09857  -0.00015  -0.00111  -0.00711  -0.00818  -0.10676
   D31        2.09895   0.00004  -0.00492  -0.00988  -0.01477   2.08417
   D32       -1.03258  -0.00002  -0.00034  -0.00274  -0.00310  -1.03568
   D33        1.08988  -0.00005  -0.00048  -0.00329  -0.00379   1.08608
   D34        3.11545  -0.00001  -0.00051  -0.00338  -0.00390   3.11155
   D35       -3.12367   0.00002  -0.00020  -0.00189  -0.00209  -3.12575
   D36       -1.00120  -0.00001  -0.00034  -0.00243  -0.00278  -1.00399
   D37        1.02437   0.00002  -0.00037  -0.00253  -0.00289   1.02148
   D38        1.07348   0.00002  -0.00031  -0.00207  -0.00236   1.07112
   D39       -3.08725  -0.00001  -0.00045  -0.00261  -0.00305  -3.09030
   D40       -1.06167   0.00002  -0.00048  -0.00271  -0.00316  -1.06483
   D41       -0.04312  -0.00003   0.00347   0.00433   0.00779  -0.03533
   D42        3.07732  -0.00002   0.00286   0.00278   0.00564   3.08296
   D43       -2.16312   0.00002   0.00368   0.00497   0.00865  -2.15447
   D44        0.95733   0.00002   0.00307   0.00342   0.00650   0.96383
   D45        2.08825  -0.00001   0.00369   0.00518   0.00886   2.09710
   D46       -1.07449  -0.00001   0.00308   0.00363   0.00670  -1.06779
   D47        3.11996  -0.00012  -0.00070  -0.00384  -0.00454   3.11541
   D48        0.00407  -0.00005  -0.00103  -0.00499  -0.00603  -0.00197
   D49       -0.00325  -0.00012  -0.00017  -0.00250  -0.00268  -0.00593
   D50       -3.11914  -0.00005  -0.00050  -0.00365  -0.00416  -3.12331
   D51       -3.12056   0.00011   0.00055   0.00360   0.00414  -3.11641
   D52        0.00084   0.00005   0.00031   0.00267   0.00297   0.00381
   D53        0.00489   0.00010   0.00008   0.00241   0.00250   0.00738
   D54        3.12628   0.00005  -0.00016   0.00148   0.00133   3.12760
   D55        0.00043   0.00009   0.00020   0.00169   0.00190   0.00233
   D56       -2.97620   0.00016   0.00136   0.00949   0.01081  -2.96539
   D57        3.11888   0.00003   0.00051   0.00276   0.00328   3.12216
   D58        0.14224   0.00010   0.00167   0.01056   0.01220   0.15443
   D59       -0.00486  -0.00005   0.00004  -0.00146  -0.00142  -0.00628
   D60        3.10869  -0.00003   0.00010   0.00013   0.00022   3.10891
   D61       -3.12617   0.00001   0.00028  -0.00054  -0.00026  -3.12643
   D62       -0.01263   0.00003   0.00035   0.00105   0.00139  -0.01124
   D63        0.00272  -0.00003  -0.00015  -0.00012  -0.00027   0.00245
   D64        2.96353  -0.00009  -0.00184  -0.00868  -0.01056   2.95297
   D65       -3.11068  -0.00005  -0.00021  -0.00173  -0.00193  -3.11261
   D66       -0.14987  -0.00011  -0.00191  -0.01029  -0.01222  -0.16209
   D67       -2.00481  -0.00006   0.00647   0.01539   0.02190  -1.98292
   D68        1.10541   0.00001   0.00874   0.01834   0.02707   1.13248
   D69        2.77889  -0.00024   0.00710   0.01086   0.01795   2.79684
   D70       -0.47672   0.00018   0.00595   0.01692   0.02288  -0.45384
   D71        1.34222   0.00001   0.00818   0.02507   0.03329   1.37551
   D72       -1.83074   0.00008   0.01045   0.02802   0.03845  -1.79229
   D73       -0.15727  -0.00017   0.00880   0.02054   0.02934  -0.12793
   D74        2.87031   0.00025   0.00765   0.02661   0.03427   2.90458
   D75       -1.05565   0.00000  -0.00006  -0.00211  -0.00216  -1.05781
   D76        3.09870   0.00002   0.00003  -0.00147  -0.00143   3.09727
   D77        1.07611  -0.00001   0.00012  -0.00191  -0.00178   1.07433
   D78        1.05318  -0.00001  -0.00002  -0.00219  -0.00220   1.05097
   D79       -1.07566   0.00001   0.00008  -0.00154  -0.00147  -1.07713
   D80       -3.09826  -0.00002   0.00017  -0.00199  -0.00182  -3.10008
   D81       -3.14074  -0.00001  -0.00007  -0.00206  -0.00213   3.14032
   D82        1.01361   0.00001   0.00003  -0.00142  -0.00140   1.01221
   D83       -1.00898  -0.00002   0.00012  -0.00186  -0.00175  -1.01074
   D84        0.08708  -0.00006  -0.00388  -0.00949  -0.01339   0.07370
   D85       -3.05663   0.00001  -0.00352  -0.00340  -0.00694  -3.06357
   D86        2.21302  -0.00008  -0.00391  -0.01002  -0.01393   2.19910
   D87       -0.93069  -0.00001  -0.00356  -0.00393  -0.00749  -0.93817
   D88       -2.04010  -0.00007  -0.00401  -0.00981  -0.01382  -2.05392
   D89        1.09938   0.00001  -0.00366  -0.00371  -0.00738   1.09200
   D90       -3.13958  -0.00006   0.00073  -0.00042   0.00030  -3.13928
   D91       -0.01615   0.00002   0.00090   0.00349   0.00440  -0.01175
   D92        0.00385  -0.00012   0.00043  -0.00572  -0.00530  -0.00145
   D93        3.12728  -0.00004   0.00060  -0.00180  -0.00120   3.12609
   D94        3.13848   0.00004  -0.00041  -0.00060  -0.00099   3.13749
   D95        0.01374   0.00002  -0.00092  -0.00081  -0.00172   0.01202
   D96       -0.00472   0.00009  -0.00014   0.00405   0.00392  -0.00081
   D97       -3.12947   0.00008  -0.00065   0.00384   0.00319  -3.12628
   D98       -0.00157   0.00011  -0.00056   0.00533   0.00478   0.00322
   D99        3.05569   0.00011   0.00119   0.00487   0.00609   3.06177
   D100      -3.12660   0.00003  -0.00071   0.00177   0.00105  -3.12555
   D101      -0.06935   0.00003   0.00104   0.00130   0.00235  -0.06699
   D102       0.00398  -0.00003  -0.00020  -0.00089  -0.00110   0.00289
   D103      -3.11731   0.00002  -0.00077   0.00126   0.00049  -3.11682
   D104       3.12867  -0.00001   0.00031  -0.00068  -0.00037   3.12831
   D105       0.00738   0.00003  -0.00026   0.00147   0.00122   0.00860
   D106      -0.00150  -0.00005   0.00046  -0.00266  -0.00220  -0.00370
   D107      -3.05391  -0.00002  -0.00148  -0.00219  -0.00368  -3.05759
   D108       3.11977  -0.00009   0.00103  -0.00481  -0.00378   3.11599
   D109       0.06736  -0.00007  -0.00091  -0.00434  -0.00525   0.06210
   D110       0.34461  -0.00019  -0.00262  -0.00463  -0.00731   0.33729
   D111       1.89733   0.00013  -0.00099   0.00007  -0.00090   1.89643
   D112      -2.90267   0.00028   0.00047  -0.00102  -0.00058  -2.90325
   D113      -1.26616  -0.00029  -0.00043  -0.00183  -0.00227  -1.26842
   D114      -2.90038  -0.00020  -0.00042  -0.00518  -0.00566  -2.90604
   D115      -1.34766   0.00011   0.00121  -0.00048   0.00076  -1.34690
   D116       0.13553   0.00026   0.00267  -0.00158   0.00107   0.13660
   D117       1.77204  -0.00031   0.00176  -0.00239  -0.00061   1.77143
   D118       0.13718   0.00001  -0.00042   0.00180   0.00136   0.13854
   D119      -2.09634   0.00005   0.00297  -0.00014   0.00278  -2.09356
   D120      -0.12445   0.00013  -0.00485  -0.00090  -0.00573  -0.13018
   D121      -1.70302  -0.00020  -0.00694  -0.00499  -0.01184  -1.71486
   D122       3.12868  -0.00032  -0.00838  -0.00503  -0.01336   3.11532
   D123       1.49783   0.00019  -0.00664  -0.00364  -0.01019   1.48764
   D124      -2.22136  -0.00003  -0.00172  -0.00352  -0.00527  -2.22663
   D125       2.48326  -0.00036  -0.00381  -0.00761  -0.01138   2.47187
   D126       1.03178  -0.00048  -0.00526  -0.00765  -0.01291   1.01887
   D127      -0.59908   0.00002  -0.00351  -0.00625  -0.00973  -0.60881
   D128       0.82779   0.00013   0.00136   0.00165   0.00301   0.83081
   D129      -2.33221   0.00005   0.00256   0.00031   0.00288  -2.32933
   D130       0.12122  -0.00009   0.00327  -0.00655  -0.00327   0.11795
   D131      -3.09806  -0.00011   0.00109  -0.00275  -0.00166  -3.09972
   D132      -3.00263  -0.00002   0.00212  -0.00526  -0.00314  -3.00576
   D133       0.06128  -0.00004  -0.00007  -0.00146  -0.00153   0.05976
   D134      -1.16117   0.00004   0.00005   0.00240   0.00245  -1.15872
   D135       0.88248   0.00004  -0.00005   0.00233   0.00227   0.88475
   D136       3.01306   0.00004   0.00000   0.00228   0.00228   3.01534
   D137       1.96287  -0.00003   0.00121   0.00111   0.00232   1.96519
   D138      -2.27667  -0.00003   0.00110   0.00104   0.00214  -2.27453
   D139      -0.14609  -0.00004   0.00116   0.00099   0.00215  -0.14394
   D140       3.10405   0.00006  -0.00698  -0.00073  -0.00768   3.09637
   D141       1.30928  -0.00012  -0.00940  -0.00544  -0.01482   1.29446
   D142      -1.51001   0.00069  -0.00459   0.00645   0.00181  -1.50820
   D143      -0.16737  -0.00013  -0.00530   0.00324  -0.00206  -0.16944
   D144      -0.06197  -0.00024  -0.00292   0.00316   0.00028  -0.06169
   D145      -1.53453  -0.00006  -0.00447  -0.00062  -0.00509  -1.53962
   D146       0.49452  -0.00001  -0.00513   0.00007  -0.00505   0.48947
   D147       2.56821  -0.00007  -0.00539  -0.00039  -0.00578   2.56243
   D148       1.68469  -0.00004  -0.00228  -0.00444  -0.00672   1.67797
   D149      -2.56944   0.00001  -0.00293  -0.00375  -0.00668  -2.57612
   D150      -0.49576  -0.00005  -0.00320  -0.00421  -0.00740  -0.50316
   D151       0.79383  -0.00005   0.00153   0.00765   0.00920   0.80302
   D152      -2.40811  -0.00042   0.00200  -0.00250  -0.00050  -2.40860
   D153      -1.28748   0.00012   0.00196   0.00764   0.00960  -1.27788
   D154       1.79377  -0.00024   0.00243  -0.00252  -0.00009   1.79368
   D155       2.94957   0.00010   0.00224   0.00761   0.00986   2.95943
   D156      -0.25236  -0.00026   0.00271  -0.00255   0.00016  -0.25220
   D157       0.80513   0.00029  -0.00554  -0.00703  -0.01254   0.79259
   D158      -2.27163   0.00064  -0.00605   0.00382  -0.00223  -2.27386
   D159       0.02074   0.00023   0.00367  -0.00053   0.00314   0.02388
   D160      -2.93316   0.00053   0.00139   0.00380   0.00519  -2.92797
   D161       3.10019  -0.00009   0.00416  -0.01093  -0.00677   3.09343
   D162       0.14630   0.00021   0.00188  -0.00660  -0.00472   0.14158
   D163      -2.59832  -0.00011   0.00688  -0.00454   0.00248  -2.59584
   D164       0.60920  -0.00024   0.00423  -0.00742  -0.00329   0.60591
   D165      -1.08773  -0.00002   0.00621  -0.00005   0.00618  -1.08155
   D166       2.17328  -0.00038   0.00728  -0.00604   0.00125   2.17453
   D167      -3.00296  -0.00017  -0.00564   0.00137  -0.00427  -3.00723
   D168      -0.93316  -0.00001  -0.00479   0.00237  -0.00242  -0.93558
   D169       1.19179  -0.00015  -0.00472  -0.00109  -0.00581   1.18597
   D170       0.32473   0.00013  -0.00786   0.00591  -0.00195   0.32278
   D171       2.39453   0.00028  -0.00702   0.00692  -0.00010   2.39443
   D172      -1.76371   0.00015  -0.00695   0.00345  -0.00349  -1.76720
   D173       3.11333  -0.00012   0.00446   0.00408   0.00850   3.12183
   D174      -1.37792   0.00009   0.00705   0.00936   0.01638  -1.36154
   D175       1.44403  -0.00070   0.00211  -0.00275  -0.00060   1.44343
   D176       0.08936   0.00017   0.00299   0.00113   0.00412   0.09347
   D177       1.07724  -0.00003   0.00258   0.00007   0.00265   1.07989
   D178       3.12374  -0.00010   0.00204   0.00083   0.00287   3.12661
   D179      -1.04041   0.00011   0.00220   0.00446   0.00666  -1.03375
   D180      -0.92263  -0.00005   0.00340   0.00003   0.00343  -0.91920
   D181       1.12388  -0.00012   0.00286   0.00079   0.00365   1.12752
   D182      -3.04028   0.00009   0.00302   0.00442   0.00744  -3.03284
   D183      -3.03372   0.00001   0.00355   0.00099   0.00455  -3.02917
   D184      -0.98722  -0.00006   0.00301   0.00176   0.00477  -0.98245
   D185       1.13181   0.00015   0.00317   0.00538   0.00856   1.14037
   D186      -3.04558  -0.00004  -0.00571  -0.02623  -0.03194  -3.07751
   D187      -0.95936  -0.00003  -0.00568  -0.02640  -0.03208  -0.99144
   D188       1.14187  -0.00008  -0.00573  -0.02803  -0.03375   1.10811
   D189      -1.03652  -0.00005  -0.00662  -0.02677  -0.03339  -1.06991
   D190       1.04970  -0.00004  -0.00659  -0.02694  -0.03354   1.01617
   D191      -3.13226  -0.00009  -0.00664  -0.02857  -0.03521   3.11572
   D192       1.05844  -0.00006  -0.00673  -0.02772  -0.03444   1.02399
   D193      -3.13853  -0.00005  -0.00670  -0.02789  -0.03459   3.11007
   D194      -1.03730  -0.00010  -0.00675  -0.02952  -0.03626  -1.07356
   D195      -2.55113  -0.00026  -0.00997  -0.04202  -0.05200  -2.60313
   D196       0.61764  -0.00013  -0.01069  -0.04194  -0.05263   0.56501
   D197       1.57901  -0.00008  -0.01085  -0.03725  -0.04810   1.53091
   D198      -1.53541   0.00006  -0.01157  -0.03717  -0.04873  -1.58414
   D199      -0.39961  -0.00007  -0.00965  -0.03905  -0.04870  -0.44831
   D200       2.76916   0.00006  -0.01037  -0.03897  -0.04933   2.71982
   D201      -3.00365  -0.00007  -0.01700   0.00011  -0.01688  -3.02053
   D202       0.11019  -0.00018  -0.01626   0.00009  -0.01617   0.09403
   D203       0.01407   0.00022   0.00092   0.02338   0.02431   0.03837
   D204       2.95600   0.00015   0.01076  -0.00352   0.00725   2.96325
   D205      -3.10005   0.00033   0.00024   0.02344   0.02367  -3.07638
   D206      -0.15812   0.00026   0.01008  -0.00346   0.00662  -0.15150
         Item               Value     Threshold  Converged?
 Maximum Force            0.001533     0.000450     NO 
 RMS     Force            0.000237     0.000300     YES
 Maximum Displacement     0.278294     0.001800     NO 
 RMS     Displacement     0.065292     0.001200     NO 
 Predicted change in Energy=-1.090646D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.590947   -1.264247    0.826972
      2          6           0        6.102388   -0.062520    0.005355
      3          6           0        5.190660    1.176843    0.114201
      4          6           0        3.816801    0.987037   -0.530775
      5          8           0        3.638153    0.172681   -1.493827
      6          8           0        2.830146    1.742108   -0.037506
      7          6           0        2.485501   -4.751791   -1.986629
      8          6           0        1.242797   -4.638585   -2.895142
      9          6           0        0.375340   -3.457166   -2.550841
     10          6           0        0.464043   -2.489353   -1.563252
     11          7           0       -0.773286   -3.114202   -3.287422
     12          6           0       -1.324900   -1.978443   -2.748037
     13          7           0       -0.596115   -1.577362   -1.698690
     14          6           0       -4.524135   -3.596237    2.247230
     15          6           0       -4.844757   -2.129147    2.599862
     16          6           0       -3.929101   -1.149046    1.916074
     17          6           0       -2.914487   -1.306351    0.983555
     18          7           0       -3.977145    0.233520    2.160496
     19          6           0       -3.019000    0.853374    1.393201
     20          7           0       -2.361215   -0.057071    0.666898
     21          1           0        4.606005   -1.585227    0.463756
     22          1           0        5.507743   -1.007773    1.894192
     23          1           0        6.274958   -2.118839    0.743655
     24          1           0        7.113368    0.209348    0.342075
     25          1           0        6.173731   -0.351897   -1.050125
     26          1           0        5.044118    1.475291    1.160479
     27          1           0        5.665593    2.032210   -0.391417
     28          1           0        3.110312   -3.853816   -2.058528
     29          1           0        3.093765   -5.613553   -2.283128
     30          1           0        2.197938   -4.888331   -0.936764
     31          1           0        1.570482   -4.556024   -3.942507
     32          1           0        0.653335   -5.565507   -2.824658
     33          1           0        1.203771   -2.365222   -0.791023
     34          1           0       -1.122555   -3.613636   -4.095551
     35          1           0       -2.197040   -1.474352   -3.130488
     36          1           0       -4.628037   -3.777125    1.170320
     37          1           0       -3.502554   -3.861823    2.544507
     38          1           0       -5.213827   -4.269458    2.768033
     39          1           0       -4.774854   -1.996224    3.690052
     40          1           0       -5.888612   -1.911950    2.326777
     41          1           0       -2.543343   -2.212983    0.536361
     42          1           0       -4.604935    0.693721    2.807390
     43          1           0       -2.814654    1.911131    1.393885
     44          8           0        0.957423    1.068212   -1.458809
     45          1           0        1.499376    0.505055   -2.056899
     46          1           0        1.739761    1.454128   -0.757487
     47          6           0       -2.784115    2.135946   -2.206891
     48          8           0       -2.128404    1.056656   -2.083827
     49          7           0       -2.196909    3.359188   -2.054264
     50          6           0       -0.751577    3.537029   -1.881555
     51          6           0       -0.277881    3.471000   -0.423353
     52          8           0       -0.693457    2.543083    0.355081
     53          7           0        0.646022    4.382463   -0.057480
     54          1           0       -0.221697    2.709693   -2.373927
     55          1           0       -0.455457    4.479725   -2.354112
     56          1           0       -2.777950    4.186038   -2.127631
     57          1           0        0.950500    5.057912   -0.749891
     58          6           0        1.407505    4.317227    1.207053
     59          1           0        1.981045    5.241637    1.316159
     60          1           0        0.716864    4.231205    2.052851
     61          1           0        2.088542    3.457287    1.172628
     62          6           0       -4.259454    2.115506   -2.555919
     63          1           0       -4.379851    1.722820   -3.572616
     64          1           0       -4.780861    1.433391   -1.877186
     65          1           0       -4.728808    3.103351   -2.507474
     66         30           0       -0.681311    0.224354   -0.609941
     67          6           0        1.937385   -0.840047    4.411659
     68          1           0        2.166811    0.196874    4.701755
     69          1           0        2.760397   -1.442410    4.818181
     70          6           0        1.959770   -0.999454    2.872942
     71          1           0        2.963420   -0.772310    2.485088
     72          1           0        1.745098   -2.038217    2.599758
     73          8           0        0.516479   -0.562332    0.974176
     74          6           0        0.992735   -0.133877    2.076947
     75          7           0        0.675739    1.098946    2.541244
     76          1           0        1.100737    1.453083    3.386768
     77          1           0        0.156531    1.736812    1.934508
     78          6           0        0.611014   -1.290650    5.061578
     79          1           0        0.406389   -2.344041    4.831467
     80          1           0        0.655945   -1.188579    6.152725
     81          1           0       -0.239410   -0.695952    4.703113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0944986      0.0765798      0.0703900
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4806.5733040200 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33061 LenP2D=  119066.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999909    0.013253   -0.002407   -0.000237 Ang=   1.54 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98504460     A.U. after   11 cycles
            NFock= 11  Conv=0.48D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33061 LenP2D=  119066.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000085951    0.000149606    0.000113145
      3        6          -0.000034830   -0.000102318   -0.000213107
      4        6          -0.000049999   -0.000067375    0.000473037
      5        8          -0.000115436    0.000236294   -0.000201188
      6        8           0.000882153    0.000193479    0.000322901
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000063401    0.000014962   -0.000043934
      9        6           0.000078011   -0.000067403   -0.000017191
     10        6          -0.000011091   -0.000078839    0.000186021
     11        7          -0.000136235    0.000076944    0.000051776
     12        6           0.000052905    0.000225701    0.000120919
     13        7          -0.000327449   -0.000445027   -0.000443649
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000014922    0.000032850   -0.000120992
     16        6          -0.000284515   -0.000273430   -0.000005230
     17        6           0.000392091    0.000085403    0.000069123
     18        7           0.000124572    0.000108838    0.000135309
     19        6           0.000176852    0.000123416   -0.000009179
     20        7          -0.000549568    0.000296135   -0.000215362
     21        1          -0.000067080    0.000064943   -0.000006826
     22        1          -0.000040738   -0.000023540    0.000030571
     23        1           0.000016137    0.000022648   -0.000015057
     24        1          -0.000007218    0.000000995    0.000054717
     25        1          -0.000025747   -0.000005335   -0.000017430
     26        1           0.000004451   -0.000001629   -0.000031851
     27        1           0.000035247   -0.000069812   -0.000022573
     28        1           0.000009738    0.000002639    0.000017764
     29        1           0.000041100    0.000000387    0.000036808
     30        1           0.000006973   -0.000001697   -0.000002629
     31        1           0.000025379    0.000017010    0.000016975
     32        1           0.000000201   -0.000024821   -0.000016110
     33        1           0.000034028    0.000026924   -0.000072465
     34        1           0.000007505   -0.000003129   -0.000014074
     35        1           0.000065404   -0.000042135   -0.000008240
     36        1          -0.000013767   -0.000015020    0.000007009
     37        1          -0.000015342   -0.000018294   -0.000014285
     38        1          -0.000045805   -0.000047265    0.000020704
     39        1           0.000012798   -0.000029609    0.000005850
     40        1          -0.000011745    0.000029782   -0.000026958
     41        1          -0.000005941    0.000004881    0.000097551
     42        1           0.000009448    0.000008239   -0.000005867
     43        1          -0.000041731   -0.000109806    0.000041112
     44        8           0.000600276   -0.000290034    0.000181615
     45        1           0.000252197    0.000076201    0.000008522
     46        1          -0.001635100    0.000133795   -0.000803367
     47        6           0.000163925   -0.000122209    0.000006095
     48        8          -0.000259823    0.000272086   -0.000152027
     49        7           0.000003573    0.000062933    0.000031977
     50        6           0.000093640    0.000118648    0.000079027
     51        6          -0.000303485   -0.000640401    0.000633298
     52        8           0.000281199    0.000958735   -0.000492758
     53        7           0.000222101    0.000481035   -0.000179147
     54        1           0.000076509    0.000054169   -0.000176422
     55        1           0.000022883    0.000089763   -0.000158033
     56        1          -0.000000400   -0.000002870    0.000025534
     57        1          -0.000174267   -0.000002870   -0.000017933
     58        6           0.000089108   -0.000421860    0.000275473
     59        1          -0.000086985   -0.000079757   -0.000090231
     60        1           0.000044521    0.000068751   -0.000015367
     61        1          -0.000253174    0.000290853   -0.000008905
     62        6          -0.000084648    0.000040500    0.000033659
     63        1           0.000046462    0.000000825   -0.000011536
     64        1          -0.000002627   -0.000001535   -0.000001810
     65        1           0.000009838    0.000001852    0.000017597
     66       30           0.000627772   -0.001395798    0.000723350
     67        6           0.000211872   -0.000455461    0.000272001
     68        1          -0.000127582    0.000445350   -0.000059919
     69        1          -0.000024655   -0.000084972    0.000010727
     70        6           0.000537890    0.000232525   -0.000444763
     71        1          -0.000205249   -0.000147548    0.000134566
     72        1          -0.000283086   -0.000125458    0.000176776
     73        8           0.000178897   -0.000075845    0.000495965
     74        6          -0.000316854   -0.000192783   -0.000576096
     75        7          -0.000604675   -0.000180330   -0.000485002
     76        1           0.000029622   -0.000088238   -0.000104691
     77        1           0.000705556    0.000829174    0.000404958
     78        6          -0.000216465    0.000332394   -0.000116225
     79        1           0.000133456   -0.000299004    0.000023439
     80        1          -0.000068597   -0.000068961   -0.000040180
     81        1           0.000072676    0.000036922    0.000230770
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001635100 RMS     0.000267371

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001142206 RMS     0.000141491
 Search for a local minimum.
 Step number  29 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29
 DE= -9.60D-05 DEPred=-1.09D-04 R= 8.80D-01
 TightC=F SS=  1.41D+00  RLast= 2.10D-01 DXNew= 2.1213D+00 6.2890D-01
 Trust test= 8.80D-01 RLast= 2.10D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0
 ITU= -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00177   0.00184   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00256   0.00273   0.00349   0.00400   0.00422
     Eigenvalues ---    0.00493   0.00547   0.00613   0.00684   0.00733
     Eigenvalues ---    0.00880   0.00926   0.00979   0.01045   0.01220
     Eigenvalues ---    0.01304   0.01342   0.01374   0.01399   0.01457
     Eigenvalues ---    0.01558   0.01631   0.01779   0.01818   0.01831
     Eigenvalues ---    0.01907   0.01918   0.01998   0.02012   0.02118
     Eigenvalues ---    0.02168   0.02215   0.02248   0.02289   0.02340
     Eigenvalues ---    0.02701   0.02768   0.02945   0.03106   0.03357
     Eigenvalues ---    0.03427   0.03499   0.03599   0.03751   0.03862
     Eigenvalues ---    0.04024   0.04129   0.04244   0.04719   0.04778
     Eigenvalues ---    0.04960   0.05123   0.05175   0.05386   0.05399
     Eigenvalues ---    0.05412   0.05419   0.05427   0.05489   0.05495
     Eigenvalues ---    0.05525   0.05528   0.05594   0.05763   0.06063
     Eigenvalues ---    0.06260   0.06855   0.06909   0.07148   0.07479
     Eigenvalues ---    0.07489   0.07503   0.07737   0.07873   0.08187
     Eigenvalues ---    0.08323   0.08562   0.08886   0.09334   0.09398
     Eigenvalues ---    0.09413   0.09547   0.09682   0.09771   0.10093
     Eigenvalues ---    0.10143   0.10572   0.11069   0.12129   0.12273
     Eigenvalues ---    0.12506   0.12686   0.12845   0.12891   0.13180
     Eigenvalues ---    0.13298   0.14040   0.14147   0.14805   0.15008
     Eigenvalues ---    0.15615   0.15763   0.15863   0.15947   0.15961
     Eigenvalues ---    0.15987   0.15989   0.15992   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16012
     Eigenvalues ---    0.16017   0.16028   0.16050   0.16134   0.16160
     Eigenvalues ---    0.16245   0.16301   0.16630   0.17352   0.19245
     Eigenvalues ---    0.20108   0.21009   0.21217   0.21836   0.21904
     Eigenvalues ---    0.22201   0.22322   0.22444   0.22717   0.22866
     Eigenvalues ---    0.22903   0.23263   0.23514   0.23616   0.24432
     Eigenvalues ---    0.24678   0.24845   0.25020   0.25148   0.26237
     Eigenvalues ---    0.27724   0.27951   0.28089   0.28204   0.28254
     Eigenvalues ---    0.28362   0.28654   0.29320   0.29696   0.30709
     Eigenvalues ---    0.31510   0.31647   0.31829   0.33525   0.33584
     Eigenvalues ---    0.33631   0.33659   0.33672   0.33720   0.33753
     Eigenvalues ---    0.33765   0.33809   0.33876   0.33967   0.33989
     Eigenvalues ---    0.34032   0.34040   0.34050   0.34068   0.34089
     Eigenvalues ---    0.34094   0.34124   0.34165   0.34178   0.34250
     Eigenvalues ---    0.34287   0.34296   0.34302   0.34358   0.34694
     Eigenvalues ---    0.35077   0.35706   0.36264   0.36304   0.36317
     Eigenvalues ---    0.36345   0.36942   0.37136   0.37210   0.37239
     Eigenvalues ---    0.37301   0.37320   0.37856   0.39282   0.39661
     Eigenvalues ---    0.40408   0.42404   0.42626   0.45042   0.45166
     Eigenvalues ---    0.45409   0.45473   0.45604   0.45622   0.46034
     Eigenvalues ---    0.47971   0.48744   0.49019   0.49193   0.49703
     Eigenvalues ---    0.50670   0.54901   0.55389   0.56193   0.56635
     Eigenvalues ---    0.71535   0.72561   0.75161   0.797871000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.22407319D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.96960    0.15791   -0.14928   -0.00581    0.02759
 Iteration  1 RMS(Cart)=  0.01662066 RMS(Int)=  0.00007711
 Iteration  2 RMS(Cart)=  0.00014728 RMS(Int)=  0.00000819
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000819
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00009   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00026   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00010   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00013   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00008   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91580   0.00020  -0.00013   0.00039   0.00028   2.91608
    R2        2.07445  -0.00008   0.00006  -0.00022  -0.00017   2.07428
    R3        2.08012  -0.00004   0.00003   0.00017   0.00019   2.08032
    R4        2.07452  -0.00003   0.00004  -0.00006  -0.00001   2.07451
    R5        2.91479   0.00012  -0.00008   0.00010   0.00001   2.91480
    R6        2.07816  -0.00001   0.00000   0.00001   0.00001   2.07817
    R7        2.07256  -0.00001   0.00002  -0.00006  -0.00005   2.07252
    R8        2.89042   0.00017  -0.00007   0.00040   0.00032   2.89074
    R9        2.07461   0.00003   0.00003   0.00023   0.00026   2.07487
   R10        2.08116  -0.00008   0.00004  -0.00018  -0.00014   2.08102
   R11        2.40713  -0.00024   0.00009  -0.00079  -0.00070   2.40643
   R12        2.52612   0.00021  -0.00004   0.00060   0.00055   2.52667
   R13        4.22635   0.00010  -0.00064   0.01346   0.01282   4.23917
   R14        2.52845  -0.00080  -0.00017  -0.01009  -0.01027   2.51819
   R15        2.91687  -0.00010   0.00006  -0.00036  -0.00030   2.91658
   R16        2.07174   0.00000   0.00001   0.00002   0.00003   2.07177
   R17        2.07055  -0.00001   0.00001   0.00001   0.00001   2.07056
   R18        2.07315   0.00000   0.00000   0.00000   0.00001   2.07317
   R19        2.84514  -0.00012   0.00006  -0.00036  -0.00028   2.84485
   R20        2.07970   0.00001   0.00000   0.00004   0.00004   2.07974
   R21        2.08009   0.00002   0.00000   0.00001   0.00001   2.08010
   R22        2.61839  -0.00005   0.00002  -0.00025  -0.00021   2.61818
   R23        2.65876  -0.00003   0.00002  -0.00006  -0.00004   2.65871
   R24        2.65505  -0.00009  -0.00006  -0.00005  -0.00010   2.65496
   R25        2.03437   0.00003   0.00001   0.00000   0.00001   2.03438
   R26        2.59462   0.00000   0.00004  -0.00008  -0.00005   2.59457
   R27        1.91273  -0.00001   0.00001   0.00001   0.00002   1.91275
   R28        2.53049   0.00009   0.00005   0.00017   0.00022   2.53071
   R29        2.03618   0.00003  -0.00001   0.00008   0.00008   2.03625
   R30        3.98137   0.00002   0.00071  -0.00140  -0.00068   3.98069
   R31        2.91502   0.00009  -0.00003   0.00020   0.00016   2.91518
   R32        2.07289   0.00001   0.00000  -0.00001   0.00000   2.07289
   R33        2.07228   0.00002   0.00000   0.00006   0.00006   2.07234
   R34        2.07021   0.00000   0.00001  -0.00001   0.00001   2.07022
   R35        2.84502   0.00012  -0.00005   0.00017   0.00011   2.84513
   R36        2.07962  -0.00001   0.00000   0.00002   0.00003   2.07965
   R37        2.07988  -0.00001   0.00002   0.00000   0.00003   2.07991
   R38        2.62106  -0.00010   0.00001  -0.00030  -0.00029   2.62076
   R39        2.65474   0.00015  -0.00008   0.00018   0.00010   2.65484
   R40        2.65039   0.00013  -0.00001   0.00022   0.00021   2.65060
   R41        2.03505   0.00005  -0.00002   0.00012   0.00010   2.03515
   R42        2.59863   0.00005  -0.00010   0.00004  -0.00006   2.59857
   R43        1.91262   0.00001  -0.00001   0.00000  -0.00001   1.91261
   R44        2.52765   0.00002  -0.00003   0.00001  -0.00001   2.52764
   R45        2.03583  -0.00010   0.00004  -0.00034  -0.00030   2.03553
   R46        4.02276  -0.00014  -0.00086  -0.00173  -0.00260   4.02017
   R47        1.85979  -0.00014   0.00001  -0.00042  -0.00041   1.85938
   R48        2.11517   0.00095  -0.00004   0.00574   0.00569   2.12087
   R49        3.83485   0.00009   0.00001  -0.00131  -0.00131   3.83354
   R50        2.39777   0.00015   0.00000  -0.00002  -0.00002   2.39775
   R51        2.58031   0.00009  -0.00002   0.00026   0.00024   2.58055
   R52        2.86520  -0.00002  -0.00009   0.00005  -0.00005   2.86516
   R53        4.20826   0.00007   0.00018  -0.00154  -0.00136   4.20690
   R54        2.77117  -0.00004  -0.00011   0.00012   0.00002   2.77118
   R55        1.91476   0.00000   0.00000  -0.00001   0.00000   1.91476
   R56        2.90004  -0.00017   0.00030  -0.00009   0.00021   2.90025
   R57        2.07671  -0.00017  -0.00004  -0.00004  -0.00008   2.07664
   R58        2.06981   0.00002   0.00002   0.00010   0.00011   2.06992
   R59        2.41980   0.00017   0.00003  -0.00037  -0.00034   2.41946
   R60        2.54814   0.00034   0.00001   0.00056   0.00057   2.54871
   R61        4.74616   0.00080  -0.00087   0.02360   0.02272   4.76888
   R62        1.91635   0.00004   0.00001   0.00002   0.00002   1.91637
   R63        2.79217  -0.00001  -0.00020  -0.00021  -0.00041   2.79175
   R64        2.06611   0.00000  -0.00007  -0.00011  -0.00018   2.06593
   R65        2.06988   0.00003   0.00013   0.00014   0.00026   2.07015
   R66        2.07396  -0.00006  -0.00004  -0.00009  -0.00014   2.07383
   R67        2.07213  -0.00001   0.00001  -0.00003  -0.00001   2.07212
   R68        2.06821   0.00000   0.00000   0.00001   0.00001   2.06823
   R69        2.06878   0.00000  -0.00001   0.00003   0.00002   2.06880
   R70        4.03668  -0.00003  -0.00042  -0.00223  -0.00264   4.03403
   R71        2.08041   0.00045   0.00004   0.00110   0.00113   2.08155
   R72        2.07479   0.00006   0.00004   0.00023   0.00027   2.07505
   R73        2.92362  -0.00032   0.00084  -0.00133  -0.00049   2.92313
   R74        2.91820  -0.00011   0.00060  -0.00047   0.00013   2.91834
   R75        2.07813   0.00019  -0.00024   0.00035   0.00011   2.07824
   R76        2.06987   0.00013  -0.00010   0.00025   0.00014   2.07001
   R77        2.87710  -0.00002   0.00006   0.00124   0.00129   2.87839
   R78        2.41005   0.00063  -0.00027   0.00044   0.00017   2.41022
   R79        2.56050   0.00060   0.00031   0.00030   0.00061   2.56111
   R80        1.90941   0.00006   0.00019   0.00003   0.00022   1.90964
   R81        1.93139   0.00114  -0.00004   0.00180   0.00176   1.93314
   R82        2.07393   0.00031   0.00006   0.00068   0.00074   2.07468
   R83        2.07271   0.00005   0.00020   0.00023   0.00043   2.07314
   R84        2.07473   0.00014   0.00003   0.00033   0.00036   2.07509
    A1        1.92724  -0.00007   0.00015  -0.00040  -0.00025   1.92699
    A2        1.93891   0.00002  -0.00002   0.00000  -0.00002   1.93889
    A3        1.93837   0.00001   0.00002   0.00014   0.00015   1.93853
    A4        1.89769   0.00003  -0.00005   0.00061   0.00057   1.89825
    A5        1.88212   0.00003  -0.00008   0.00014   0.00005   1.88217
    A6        1.87765  -0.00002  -0.00003  -0.00046  -0.00049   1.87716
    A7        1.97393   0.00009  -0.00006   0.00061   0.00052   1.97444
    A8        1.91157  -0.00002   0.00003  -0.00013  -0.00009   1.91148
    A9        1.90553  -0.00002  -0.00005  -0.00021  -0.00024   1.90528
   A10        1.89986  -0.00001   0.00009  -0.00016  -0.00006   1.89979
   A11        1.89480  -0.00003  -0.00003   0.00018   0.00015   1.89495
   A12        1.87559  -0.00001   0.00003  -0.00033  -0.00031   1.87528
   A13        1.98391   0.00005  -0.00001   0.00052   0.00048   1.98439
   A14        1.94399   0.00003   0.00000   0.00032   0.00031   1.94430
   A15        1.91428  -0.00006   0.00014  -0.00017  -0.00002   1.91426
   A16        1.89201   0.00000  -0.00012   0.00046   0.00034   1.89235
   A17        1.86517  -0.00003   0.00012  -0.00064  -0.00051   1.86466
   A18        1.85873   0.00001  -0.00012  -0.00059  -0.00071   1.85802
   A19        2.12247  -0.00005  -0.00006   0.00048   0.00043   2.12290
   A20        2.02336   0.00010  -0.00004   0.00001  -0.00004   2.02332
   A21        2.13718  -0.00005   0.00008  -0.00038  -0.00031   2.13687
   A22        1.80232   0.00013   0.00003  -0.00087  -0.00086   1.80146
   A23        1.85601  -0.00014  -0.00021   0.00001  -0.00023   1.85579
   A24        1.93924  -0.00001  -0.00001  -0.00025  -0.00026   1.93898
   A25        1.92341  -0.00008   0.00006  -0.00042  -0.00035   1.92306
   A26        1.94052   0.00001   0.00000   0.00016   0.00015   1.94068
   A27        1.88607   0.00004   0.00002  -0.00011  -0.00009   1.88598
   A28        1.89029   0.00001  -0.00004   0.00046   0.00041   1.89070
   A29        1.88240   0.00003  -0.00002   0.00018   0.00015   1.88256
   A30        1.96797  -0.00011   0.00001  -0.00079  -0.00076   1.96721
   A31        1.90280   0.00001  -0.00003  -0.00012  -0.00016   1.90264
   A32        1.90889   0.00006  -0.00001   0.00056   0.00055   1.90944
   A33        1.90744   0.00001   0.00001  -0.00022  -0.00022   1.90722
   A34        1.91516   0.00004   0.00004   0.00042   0.00045   1.91561
   A35        1.85831  -0.00001  -0.00002   0.00020   0.00018   1.85849
   A36        2.31069  -0.00008  -0.00012  -0.00065  -0.00075   2.30994
   A37        2.14353   0.00004   0.00012   0.00044   0.00054   2.14407
   A38        1.82880   0.00005  -0.00001   0.00016   0.00015   1.82895
   A39        1.91386  -0.00003   0.00003  -0.00006  -0.00003   1.91384
   A40        2.25985   0.00008  -0.00006   0.00089   0.00083   2.26068
   A41        2.10923  -0.00005   0.00003  -0.00080  -0.00077   2.10845
   A42        1.90071   0.00000  -0.00002  -0.00005  -0.00007   1.90065
   A43        2.18882   0.00000   0.00002   0.00019   0.00021   2.18902
   A44        2.19344  -0.00001   0.00000  -0.00013  -0.00014   2.19330
   A45        1.91448  -0.00008   0.00000  -0.00006  -0.00005   1.91443
   A46        2.18064   0.00001   0.00000   0.00000  -0.00001   2.18063
   A47        2.18773   0.00006   0.00000   0.00009   0.00008   2.18781
   A48        1.86689   0.00006  -0.00001   0.00002   0.00000   1.86689
   A49        2.13625   0.00021   0.00060  -0.00117  -0.00056   2.13568
   A50        2.26411  -0.00029  -0.00065  -0.00016  -0.00084   2.26327
   A51        1.94076   0.00001   0.00000   0.00002   0.00002   1.94078
   A52        1.94121  -0.00001   0.00001  -0.00014  -0.00013   1.94108
   A53        1.92296   0.00009  -0.00009   0.00047   0.00038   1.92334
   A54        1.89067  -0.00001   0.00003  -0.00014  -0.00011   1.89056
   A55        1.88152  -0.00004  -0.00001   0.00010   0.00008   1.88160
   A56        1.88471  -0.00005   0.00007  -0.00032  -0.00025   1.88447
   A57        1.97025   0.00001   0.00007  -0.00006   0.00000   1.97025
   A58        1.90513  -0.00003  -0.00001  -0.00019  -0.00020   1.90493
   A59        1.90508   0.00003   0.00000   0.00024   0.00025   1.90533
   A60        1.90993   0.00002  -0.00009   0.00002  -0.00007   1.90986
   A61        1.91311  -0.00003   0.00000   0.00004   0.00004   1.91315
   A62        1.85689  -0.00001   0.00004  -0.00005  -0.00001   1.85687
   A63        2.31371   0.00012   0.00015   0.00058   0.00073   2.31444
   A64        2.14226  -0.00004  -0.00017  -0.00018  -0.00035   2.14192
   A65        1.82721  -0.00008   0.00002  -0.00040  -0.00038   1.82683
   A66        1.91702   0.00011  -0.00008   0.00043   0.00034   1.91735
   A67        2.24821   0.00000   0.00002  -0.00010  -0.00008   2.24814
   A68        2.11787  -0.00011   0.00006  -0.00037  -0.00031   2.11756
   A69        1.89938   0.00004   0.00004   0.00031   0.00034   1.89972
   A70        2.18941  -0.00002  -0.00005  -0.00020  -0.00025   2.18916
   A71        2.19427  -0.00003   0.00001  -0.00016  -0.00015   2.19412
   A72        1.91645  -0.00001  -0.00004  -0.00012  -0.00016   1.91630
   A73        2.18265   0.00007  -0.00008   0.00054   0.00045   2.18310
   A74        2.18386  -0.00006   0.00013  -0.00046  -0.00033   2.18353
   A75        1.86471  -0.00005   0.00005  -0.00021  -0.00016   1.86455
   A76        2.17060  -0.00018  -0.00032  -0.00108  -0.00139   2.16921
   A77        2.24438   0.00023   0.00022   0.00155   0.00176   2.24614
   A78        1.76519  -0.00016  -0.00006  -0.00055  -0.00059   1.76461
   A79        2.04986   0.00013   0.00066  -0.00266  -0.00201   2.04785
   A80        2.03275   0.00017   0.00025  -0.00008   0.00015   2.03291
   A81        2.04728  -0.00003   0.00016  -0.00405  -0.00392   2.04335
   A82        2.12815   0.00002  -0.00009   0.00023   0.00014   2.12829
   A83        2.11030   0.00004   0.00009  -0.00013  -0.00004   2.11026
   A84        2.04459  -0.00007   0.00002  -0.00013  -0.00010   2.04449
   A85        2.37160   0.00027   0.00018   0.00194   0.00209   2.37369
   A86        2.14798  -0.00015  -0.00045   0.00054   0.00009   2.14807
   A87        2.06730   0.00007   0.00027  -0.00034  -0.00007   2.06723
   A88        2.06548   0.00007   0.00012  -0.00028  -0.00016   2.06532
   A89        1.99426   0.00020   0.00027   0.00078   0.00107   1.99533
   A90        1.90833  -0.00009  -0.00004  -0.00020  -0.00025   1.90808
   A91        1.89656   0.00004  -0.00011   0.00015   0.00003   1.89658
   A92        1.81780  -0.00014   0.00010  -0.00072  -0.00063   1.81717
   A93        1.94286  -0.00012  -0.00007  -0.00067  -0.00074   1.94211
   A94        1.90106   0.00010  -0.00016   0.00065   0.00050   1.90156
   A95        2.10440   0.00007   0.00066   0.00031   0.00096   2.10536
   A96        2.02665  -0.00010  -0.00068  -0.00012  -0.00080   2.02586
   A97        2.14987   0.00004   0.00011   0.00011   0.00022   2.15009
   A98        2.01957  -0.00008   0.00023  -0.00142  -0.00120   2.01837
   A99        2.06086   0.00018  -0.00041   0.00062   0.00021   2.06107
   A100       2.15975  -0.00006   0.00057  -0.00101  -0.00044   2.15931
   A101       2.04769  -0.00013  -0.00010   0.00006  -0.00004   2.04765
   A102       1.89486   0.00012  -0.00014   0.00032   0.00018   1.89504
   A103       1.91704  -0.00005   0.00016   0.00000   0.00017   1.91721
   A104       1.90451   0.00018   0.00010   0.00029   0.00039   1.90490
   A105       1.89664  -0.00007  -0.00022  -0.00058  -0.00081   1.89583
   A106       1.91781  -0.00028   0.00012  -0.00082  -0.00070   1.91712
   A107       1.93259   0.00010  -0.00002   0.00077   0.00075   1.93334
   A108       1.90192   0.00007   0.00001   0.00017   0.00018   1.90210
   A109       1.90627  -0.00002  -0.00001  -0.00015  -0.00016   1.90611
   A110       1.97667   0.00001  -0.00008   0.00021   0.00013   1.97680
   A111       1.87497  -0.00002   0.00004  -0.00015  -0.00010   1.87487
   A112       1.89347  -0.00004   0.00006  -0.00012  -0.00006   1.89341
   A113       1.90783   0.00000  -0.00002   0.00002   0.00001   1.90784
   A114       1.80166   0.00018  -0.00046   0.00419   0.00375   1.80541
   A115       1.67779  -0.00001  -0.00065   0.00479   0.00413   1.68192
   A116       1.57467   0.00018  -0.00018   0.00394   0.00374   1.57841
   A117       1.61642  -0.00003   0.00061  -0.00206  -0.00144   1.61498
   A118       1.50433   0.00006  -0.00022   0.00214   0.00192   1.50625
   A119       1.45833   0.00013   0.00111  -0.00470  -0.00360   1.45473
   A120       1.51978  -0.00005   0.00026  -0.00049  -0.00025   1.51953
   A121       1.66341  -0.00005   0.00095  -0.00375  -0.00279   1.66062
   A122       1.34972  -0.00029   0.00007  -0.00439  -0.00433   1.34540
   A123       1.58134  -0.00001  -0.00107   0.00102  -0.00007   1.58127
   A124       1.47677  -0.00020   0.00027  -0.00212  -0.00185   1.47491
   A125       1.62860   0.00008  -0.00063  -0.00008  -0.00071   1.62789
   A126       1.83689   0.00001  -0.00006  -0.00008  -0.00014   1.83675
   A127       1.93490  -0.00010   0.00005  -0.00040  -0.00035   1.93454
   A128       1.92083   0.00009  -0.00020   0.00039   0.00019   1.92102
   A129       1.87641   0.00005  -0.00067   0.00015  -0.00052   1.87589
   A130       1.90490   0.00002  -0.00005   0.00003  -0.00002   1.90488
   A131       1.98334  -0.00006   0.00085  -0.00010   0.00076   1.98410
   A132       1.92059   0.00007  -0.00050  -0.00074  -0.00123   1.91935
   A133       1.92083   0.00009  -0.00011   0.00040   0.00029   1.92112
   A134       2.04005  -0.00016  -0.00006   0.00211   0.00205   2.04210
   A135       1.86167  -0.00018   0.00111  -0.00263  -0.00152   1.86015
   A136       1.85237   0.00010  -0.00034   0.00003  -0.00031   1.85206
   A137       1.85906   0.00008   0.00003   0.00040   0.00042   1.85948
   A138       2.38461   0.00052  -0.00121  -0.00135  -0.00257   2.38205
   A139       2.09240  -0.00044   0.00026  -0.00200  -0.00174   2.09067
   A140       2.07913   0.00011  -0.00015   0.00210   0.00195   2.08108
   A141       2.11134   0.00034  -0.00013  -0.00014  -0.00027   2.11107
   A142       2.10277  -0.00016   0.00072  -0.00007   0.00063   2.10339
   A143       2.07519   0.00026   0.00011   0.00172   0.00180   2.07699
   A144       2.08484  -0.00006   0.00032   0.00000   0.00029   2.08513
   A145       1.93047   0.00016   0.00033   0.00057   0.00090   1.93137
   A146       1.93515  -0.00003   0.00000  -0.00024  -0.00024   1.93491
   A147       1.94963  -0.00015  -0.00010  -0.00101  -0.00111   1.94852
   A148       1.88131  -0.00007  -0.00009  -0.00035  -0.00044   1.88087
   A149       1.88287  -0.00005   0.00046   0.00023   0.00069   1.88355
   A150       1.88192   0.00015  -0.00060   0.00083   0.00023   1.88216
   A151       2.94638   0.00026   0.00021   0.00655   0.00676   2.95314
   A152       3.25999   0.00031   0.00065  -0.00051   0.00015   3.26014
   A153       3.47945   0.00017  -0.00111   0.00899   0.00788   3.48733
   A154       3.19109   0.00015   0.00043   0.00187   0.00230   3.19340
   A155       3.13255  -0.00009   0.00015  -0.00166  -0.00152   3.13103
   A156       3.24054   0.00003  -0.00002  -0.00217  -0.00218   3.23836
   A157       3.16779   0.00007   0.00068  -0.00020   0.00050   3.16829
   A158       3.25067  -0.00005  -0.00012  -0.00224  -0.00236   3.24832
    D1        1.07650  -0.00002  -0.00040  -0.00193  -0.00232   1.07418
    D2       -3.08436   0.00001  -0.00030  -0.00182  -0.00212  -3.08648
    D3       -1.03506  -0.00002  -0.00028  -0.00242  -0.00269  -1.03774
    D4       -1.03047  -0.00002  -0.00042  -0.00243  -0.00286  -1.03332
    D5        1.09186   0.00001  -0.00033  -0.00231  -0.00265   1.08920
    D6        3.14116  -0.00003  -0.00031  -0.00291  -0.00322   3.13794
    D7       -3.11961  -0.00002  -0.00039  -0.00193  -0.00232  -3.12193
    D8       -0.99729   0.00001  -0.00030  -0.00182  -0.00212  -0.99941
    D9        1.05201  -0.00002  -0.00027  -0.00242  -0.00269   1.04933
   D10       -1.17175  -0.00004   0.00071  -0.00825  -0.00753  -1.17927
   D11        0.97165   0.00001   0.00054  -0.00701  -0.00647   0.96518
   D12        3.02486   0.00001   0.00047  -0.00765  -0.00718   3.01768
   D13        2.98254  -0.00007   0.00066  -0.00837  -0.00771   2.97483
   D14       -1.15725  -0.00001   0.00048  -0.00714  -0.00666  -1.16391
   D15        0.89596  -0.00002   0.00042  -0.00778  -0.00736   0.88860
   D16        0.94588  -0.00003   0.00059  -0.00799  -0.00739   0.93849
   D17        3.08928   0.00002   0.00042  -0.00675  -0.00634   3.08294
   D18       -1.14070   0.00002   0.00035  -0.00739  -0.00704  -1.14774
   D19       -0.47244   0.00013   0.00002   0.01656   0.01656  -0.45588
   D20        2.68870   0.00007   0.00123   0.01043   0.01164   2.70034
   D21       -2.64414   0.00006   0.00012   0.01544   0.01556  -2.62858
   D22        0.51701  -0.00001   0.00133   0.00931   0.01064   0.52765
   D23        1.64184   0.00006   0.00026   0.01622   0.01648   1.65832
   D24       -1.48020   0.00000   0.00147   0.01009   0.01155  -1.46864
   D25       -3.06402  -0.00020   0.00079  -0.01293  -0.01216  -3.07617
   D26        0.05674  -0.00013  -0.00050  -0.00639  -0.00691   0.04983
   D27        3.11009   0.00015  -0.00100   0.01059   0.00960   3.11969
   D28       -0.01177   0.00009   0.00022   0.00439   0.00462  -0.00714
   D29       -0.16399   0.00007   0.00125   0.00713   0.00838  -0.15561
   D30       -0.10676  -0.00006   0.00074   0.00017   0.00093  -0.10583
   D31        2.08417   0.00014   0.00185  -0.00210  -0.00027   2.08390
   D32       -1.03568   0.00001   0.00014  -0.00184  -0.00169  -1.03737
   D33        1.08608  -0.00004   0.00014  -0.00273  -0.00258   1.08351
   D34        3.11155  -0.00001   0.00010  -0.00224  -0.00214   3.10941
   D35       -3.12575   0.00003   0.00009  -0.00127  -0.00118  -3.12693
   D36       -1.00399  -0.00002   0.00008  -0.00215  -0.00207  -1.00606
   D37        1.02148   0.00000   0.00004  -0.00167  -0.00163   1.01984
   D38        1.07112   0.00003   0.00008  -0.00132  -0.00124   1.06988
   D39       -3.09030  -0.00002   0.00007  -0.00221  -0.00213  -3.09243
   D40       -1.06483   0.00001   0.00003  -0.00172  -0.00170  -1.06653
   D41       -0.03533  -0.00005  -0.00036   0.00067   0.00030  -0.03503
   D42        3.08296  -0.00011  -0.00059  -0.00265  -0.00325   3.07971
   D43       -2.15447   0.00000  -0.00034   0.00150   0.00116  -2.15331
   D44        0.96383  -0.00006  -0.00057  -0.00182  -0.00239   0.96144
   D45        2.09710  -0.00002  -0.00034   0.00114   0.00080   2.09791
   D46       -1.06779  -0.00008  -0.00057  -0.00218  -0.00275  -1.07054
   D47        3.11541  -0.00009  -0.00005  -0.00228  -0.00234   3.11308
   D48       -0.00197  -0.00002  -0.00016  -0.00360  -0.00376  -0.00573
   D49       -0.00593  -0.00004   0.00015   0.00059   0.00074  -0.00519
   D50       -3.12331   0.00003   0.00004  -0.00072  -0.00068  -3.12399
   D51       -3.11641   0.00007   0.00005   0.00226   0.00232  -3.11409
   D52        0.00381   0.00005   0.00012   0.00244   0.00256   0.00636
   D53        0.00738   0.00002  -0.00013  -0.00028  -0.00041   0.00698
   D54        3.12760   0.00000  -0.00006  -0.00011  -0.00017   3.12743
   D55        0.00233   0.00004  -0.00012  -0.00070  -0.00082   0.00152
   D56       -2.96539   0.00017   0.00032   0.00636   0.00670  -2.95869
   D57        3.12216  -0.00002  -0.00002   0.00051   0.00049   3.12264
   D58        0.15443   0.00011   0.00042   0.00757   0.00800   0.16244
   D59       -0.00628   0.00000   0.00006  -0.00015  -0.00009  -0.00637
   D60        3.10891  -0.00001  -0.00003   0.00069   0.00065   3.10956
   D61       -3.12643   0.00002  -0.00001  -0.00032  -0.00033  -3.12676
   D62       -0.01124   0.00001  -0.00010   0.00051   0.00041  -0.01083
   D63        0.00245  -0.00002   0.00004   0.00051   0.00055   0.00299
   D64        2.95297  -0.00010  -0.00029  -0.00738  -0.00766   2.94530
   D65       -3.11261  -0.00002   0.00013  -0.00033  -0.00020  -3.11281
   D66       -0.16209  -0.00009  -0.00020  -0.00822  -0.00841  -0.17050
   D67       -1.98292  -0.00003  -0.00149   0.00733   0.00584  -1.97708
   D68        1.13248  -0.00011  -0.00217   0.00753   0.00534   1.13782
   D69        2.79684  -0.00013  -0.00124   0.00425   0.00302   2.79985
   D70       -0.45384  -0.00009  -0.00112   0.00649   0.00537  -0.44847
   D71        1.37551   0.00008  -0.00104   0.01615   0.01511   1.39062
   D72       -1.79229   0.00000  -0.00172   0.01635   0.01461  -1.77767
   D73       -0.12793  -0.00002  -0.00079   0.01308   0.01229  -0.11564
   D74        2.90458   0.00002  -0.00067   0.01532   0.01464   2.91923
   D75       -1.05781   0.00002  -0.00034   0.00018  -0.00017  -1.05798
   D76        3.09727   0.00001  -0.00026   0.00033   0.00007   3.09734
   D77        1.07433   0.00002  -0.00030   0.00036   0.00006   1.07438
   D78        1.05097   0.00001  -0.00030  -0.00008  -0.00039   1.05059
   D79       -1.07713  -0.00001  -0.00022   0.00007  -0.00015  -1.07728
   D80       -3.10008   0.00000  -0.00026   0.00010  -0.00016  -3.10024
   D81        3.14032   0.00000  -0.00026  -0.00027  -0.00053   3.13979
   D82        1.01221  -0.00002  -0.00019  -0.00011  -0.00029   1.01192
   D83       -1.01074  -0.00001  -0.00023  -0.00008  -0.00030  -1.01104
   D84        0.07370   0.00003   0.00088  -0.00536  -0.00447   0.06923
   D85       -3.06357  -0.00001   0.00037  -0.00621  -0.00583  -3.06940
   D86        2.19910   0.00001   0.00086  -0.00564  -0.00478   2.19432
   D87       -0.93817  -0.00003   0.00034  -0.00649  -0.00614  -0.94431
   D88       -2.05392   0.00000   0.00084  -0.00566  -0.00482  -2.05874
   D89        1.09200  -0.00004   0.00033  -0.00652  -0.00618   1.08581
   D90       -3.13928   0.00013   0.00009   0.00517   0.00527  -3.13402
   D91       -0.01175   0.00002  -0.00031   0.00200   0.00169  -0.01006
   D92       -0.00145   0.00017   0.00053   0.00591   0.00645   0.00500
   D93        3.12609   0.00005   0.00014   0.00274   0.00287   3.12896
   D94        3.13749  -0.00009  -0.00001  -0.00428  -0.00430   3.13320
   D95        0.01202  -0.00001   0.00011  -0.00064  -0.00053   0.01149
   D96       -0.00081  -0.00012  -0.00040  -0.00493  -0.00533  -0.00614
   D97       -3.12628  -0.00004  -0.00028  -0.00129  -0.00156  -3.12784
   D98        0.00322  -0.00015  -0.00047  -0.00477  -0.00525  -0.00203
   D99        3.06177  -0.00010  -0.00089  -0.00166  -0.00257   3.05921
   D100      -3.12555  -0.00005  -0.00011  -0.00188  -0.00199  -3.12754
   D101      -0.06699   0.00001  -0.00053   0.00123   0.00069  -0.06630
   D102       0.00289   0.00003   0.00013   0.00217   0.00229   0.00518
   D103      -3.11682   0.00007  -0.00031   0.00416   0.00385  -3.11297
   D104       3.12831  -0.00005   0.00000  -0.00149  -0.00149   3.12682
   D105       0.00860   0.00000  -0.00044   0.00051   0.00007   0.00867
   D106      -0.00370   0.00007   0.00021   0.00154   0.00175  -0.00195
   D107      -3.05759   0.00004   0.00069  -0.00157  -0.00088  -3.05847
   D108       3.11599   0.00003   0.00064  -0.00044   0.00020   3.11619
   D109       0.06210   0.00000   0.00112  -0.00356  -0.00243   0.05967
   D110       0.33729  -0.00007   0.00221  -0.00528  -0.00305   0.33424
   D111       1.89643   0.00012   0.00201  -0.00101   0.00101   1.89744
   D112      -2.90325  -0.00010   0.00223  -0.00311  -0.00087  -2.90412
   D113      -1.26842  -0.00002   0.00151  -0.00286  -0.00135  -1.26977
   D114      -2.90604  -0.00003   0.00168  -0.00159   0.00010  -2.90595
   D115      -1.34690   0.00016   0.00147   0.00268   0.00415  -1.34275
   D116       0.13660  -0.00006   0.00170   0.00058   0.00228   0.13888
   D117       1.77143   0.00003   0.00098   0.00083   0.00180   1.77323
   D118       0.13854   0.00002  -0.00107  -0.00326  -0.00431   0.13423
   D119      -2.09356  -0.00015  -0.00180  -0.00097  -0.00272  -2.09628
   D120      -0.13018   0.00012   0.00089  -0.00189  -0.00101  -0.13119
   D121      -1.71486  -0.00006   0.00106  -0.00591  -0.00487  -1.71973
   D122       3.11532   0.00017   0.00099  -0.00409  -0.00310   3.11222
   D123       1.48764   0.00008   0.00140  -0.00378  -0.00240   1.48524
   D124      -2.22663   0.00009   0.00014   0.00130   0.00145  -2.22518
   D125       2.47187  -0.00009   0.00031  -0.00272  -0.00241   2.46946
   D126       1.01887   0.00014   0.00024  -0.00089  -0.00065   1.01822
   D127      -0.60881   0.00005   0.00065  -0.00059   0.00006  -0.60875
   D128       0.83081   0.00011   0.00103   0.00410   0.00514   0.83595
   D129      -2.32933   0.00010   0.00181   0.00269   0.00450  -2.32483
   D130       0.11795   0.00008   0.00158   0.00057   0.00216   0.12011
   D131      -3.09972   0.00005   0.00060  -0.00060   0.00001  -3.09971
   D132      -3.00576   0.00008   0.00084   0.00193   0.00278  -3.00299
   D133       0.05976   0.00006  -0.00015   0.00077   0.00063   0.06038
   D134      -1.15872   0.00001  -0.00058   0.00258   0.00200  -1.15672
   D135       0.88475   0.00001  -0.00053   0.00242   0.00189   0.88663
   D136       3.01534   0.00000  -0.00061   0.00248   0.00187   3.01720
   D137       1.96519   0.00001   0.00015   0.00123   0.00139   1.96658
   D138      -2.27453   0.00001   0.00021   0.00107   0.00128  -2.27325
   D139      -0.14394   0.00000   0.00012   0.00113   0.00126  -0.14268
   D140       3.09637   0.00010  -0.00186  -0.00616  -0.00801   3.08836
   D141       1.29446  -0.00007  -0.00142  -0.01007  -0.01150   1.28296
   D142      -1.50820   0.00011  -0.00253  -0.00103  -0.00356  -1.51176
   D143      -0.16944  -0.00021  -0.00254  -0.00527  -0.00781  -0.17725
   D144      -0.06169   0.00006  -0.00244   0.00116  -0.00126  -0.06295
   D145      -1.53962   0.00008  -0.00031  -0.00146  -0.00177  -1.54138
   D146       0.48947  -0.00004  -0.00004  -0.00202  -0.00207   0.48741
   D147       2.56243   0.00006  -0.00032  -0.00127  -0.00159   2.56084
   D148       1.67797   0.00010   0.00067  -0.00030   0.00038   1.67835
   D149      -2.57612  -0.00002   0.00093  -0.00086   0.00008  -2.57604
   D150      -0.50316   0.00008   0.00065  -0.00010   0.00055  -0.50261
   D151       0.80302  -0.00022  -0.00118  -0.00344  -0.00462   0.79841
   D152      -2.40860  -0.00006   0.00033   0.00118   0.00151  -2.40710
   D153      -1.27788  -0.00012  -0.00134  -0.00314  -0.00448  -1.28236
   D154       1.79368   0.00003   0.00017   0.00147   0.00164   1.79532
   D155       2.95943  -0.00011  -0.00118  -0.00318  -0.00435   2.95508
   D156      -0.25220   0.00004   0.00033   0.00144   0.00177  -0.25043
   D157       0.79259   0.00025   0.00042   0.00022   0.00062   0.79322
   D158      -2.27386   0.00008  -0.00117  -0.00473  -0.00591  -2.27977
   D159       0.02388   0.00001  -0.00170  -0.00110  -0.00280   0.02108
   D160      -2.92797   0.00013  -0.00205   0.00096  -0.00109  -2.92906
   D161       3.09343   0.00017  -0.00013   0.00366   0.00352   3.09695
   D162       0.14158   0.00029  -0.00048   0.00572   0.00524   0.14681
   D163      -2.59584   0.00004   0.00215  -0.00030   0.00184  -2.59400
   D164       0.60591   0.00014   0.00271  -0.00032   0.00240   0.60831
   D165      -1.08155   0.00011   0.00180   0.00251   0.00430  -1.07725
   D166       2.17453   0.00009   0.00176   0.00049   0.00224   2.17677
   D167      -3.00723  -0.00001   0.00197   0.00164   0.00362  -3.00361
   D168      -0.93558  -0.00005   0.00172   0.00113   0.00284  -0.93273
   D169       1.18597   0.00015   0.00186   0.00227   0.00413   1.19010
   D170       0.32278   0.00009   0.00166   0.00363   0.00529   0.32807
   D171       2.39443   0.00004   0.00140   0.00312   0.00452   2.39895
   D172      -1.76720   0.00024   0.00154   0.00426   0.00580  -1.76140
   D173       3.12183  -0.00009  -0.00046   0.00736   0.00689   3.12871
   D174      -1.36154   0.00009  -0.00093   0.01163   0.01070  -1.35084
   D175       1.44343  -0.00008   0.00025   0.00254   0.00278   1.44621
   D176       0.09347   0.00022   0.00023   0.00689   0.00711   0.10059
   D177       1.07989   0.00004  -0.00323  -0.00378  -0.00701   1.07288
   D178       3.12661  -0.00009  -0.00224  -0.00719  -0.00943   3.11718
   D179      -1.03375  -0.00002  -0.00234  -0.00476  -0.00710  -1.04085
   D180      -0.91920   0.00005  -0.00281  -0.00356  -0.00637  -0.92557
   D181       1.12752  -0.00008  -0.00182  -0.00697  -0.00879   1.11873
   D182      -3.03284  -0.00002  -0.00192  -0.00454  -0.00646  -3.03930
   D183      -3.02917   0.00004  -0.00282  -0.00365  -0.00646  -3.03563
   D184      -0.98245  -0.00010  -0.00182  -0.00706  -0.00888  -0.99133
   D185       1.14037  -0.00003  -0.00192  -0.00463  -0.00655   1.13382
   D186      -3.07751  -0.00005  -0.01031   0.00281  -0.00750  -3.08502
   D187      -0.99144  -0.00006  -0.01022   0.00259  -0.00762  -0.99906
   D188       1.10811   0.00000  -0.01104   0.00280  -0.00824   1.09987
   D189      -1.06991   0.00002  -0.01052   0.00295  -0.00758  -1.07749
   D190       1.01617   0.00001  -0.01043   0.00273  -0.00770   1.00847
   D191       3.11572   0.00008  -0.01125   0.00294  -0.00831   3.10740
   D192       1.02399   0.00006  -0.01085   0.00310  -0.00775   1.01624
   D193       3.11007   0.00005  -0.01076   0.00288  -0.00787   3.10220
   D194      -1.07356   0.00011  -0.01158   0.00309  -0.00849  -1.08205
   D195      -2.60313   0.00005   0.00218  -0.00728  -0.00510  -2.60823
   D196       0.56501   0.00000   0.00280  -0.00550  -0.00270   0.56231
   D197       1.53091   0.00000   0.00313  -0.00777  -0.00463   1.52628
   D198      -1.58414  -0.00006   0.00375  -0.00598  -0.00222  -1.58636
   D199      -0.44831   0.00013   0.00202  -0.00498  -0.00296  -0.45127
   D200       2.71982   0.00007   0.00264  -0.00319  -0.00055   2.71927
   D201      -3.02053  -0.00002  -0.00584  -0.00832  -0.01416  -3.03469
   D202       0.09403   0.00004  -0.00647  -0.01011  -0.01658   0.07745
   D203       0.03837  -0.00008   0.00013  -0.00543  -0.00530   0.03307
   D204       2.96325   0.00014   0.00626   0.00323   0.00949   2.97275
   D205      -3.07638  -0.00012   0.00075  -0.00359  -0.00284  -3.07923
   D206      -0.15150   0.00009   0.00689   0.00506   0.01195  -0.13955
         Item               Value     Threshold  Converged?
 Maximum Force            0.001142     0.000450     NO 
 RMS     Force            0.000142     0.000300     YES
 Maximum Displacement     0.114370     0.001800     NO 
 RMS     Displacement     0.016638     0.001200     NO 
 Predicted change in Energy=-4.703199D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.594530   -1.261378    0.829808
      2          6           0        6.100031   -0.046373    0.023917
      3          6           0        5.178177    1.184672    0.141613
      4          6           0        3.812491    0.995670   -0.521115
      5          8           0        3.645482    0.182342   -1.486634
      6          8           0        2.818324    1.746680   -0.036004
      7          6           0        2.488025   -4.762059   -1.966255
      8          6           0        1.253022   -4.649372   -2.885009
      9          6           0        0.381971   -3.469305   -2.545841
     10          6           0        0.463005   -2.503330   -1.555951
     11          7           0       -0.758943   -3.123257   -3.292850
     12          6           0       -1.314004   -1.987705   -2.756641
     13          7           0       -0.594728   -1.589826   -1.699395
     14          6           0       -4.520017   -3.586671    2.264784
     15          6           0       -4.834766   -2.117900    2.616075
     16          6           0       -3.922741   -1.141491    1.922100
     17          6           0       -2.913053   -1.302842    0.985167
     18          7           0       -3.970953    0.242529    2.158423
     19          6           0       -3.013178    0.858414    1.387537
     20          7           0       -2.357160   -0.055690    0.664249
     21          1           0        4.612979   -1.584600    0.459738
     22          1           0        5.506981   -1.018274    1.899910
     23          1           0        6.284595   -2.110262    0.738515
     24          1           0        7.107246    0.229746    0.368391
     25          1           0        6.178969   -0.323779   -1.034208
     26          1           0        5.018731    1.466943    1.190634
     27          1           0        5.652179    2.050879   -0.345942
     28          1           0        3.112984   -3.863792   -2.033291
     29          1           0        3.099009   -5.623480   -2.258139
     30          1           0        2.191930   -4.898960   -0.918804
     31          1           0        1.589632   -4.564229   -3.929355
     32          1           0        0.664027   -5.577090   -2.821350
     33          1           0        1.194842   -2.381380   -0.775890
     34          1           0       -1.101377   -3.620639   -4.105172
     35          1           0       -2.182023   -1.481863   -3.146201
     36          1           0       -4.633303   -3.770312    1.189289
     37          1           0       -3.496388   -3.853315    2.554074
     38          1           0       -5.206237   -4.257421    2.793312
     39          1           0       -4.755335   -1.982334    3.705303
     40          1           0       -5.880438   -1.899105    2.351293
     41          1           0       -2.544739   -2.211435    0.539488
     42          1           0       -4.596701    0.705883    2.805038
     43          1           0       -2.806660    1.915583    1.384380
     44          8           0        0.956083    1.063444   -1.463795
     45          1           0        1.499945    0.499905   -2.059428
     46          1           0        1.738944    1.452462   -0.759959
     47          6           0       -2.783172    2.127968   -2.213596
     48          8           0       -2.124126    1.050650   -2.091194
     49          7           0       -2.199845    3.353130   -2.060352
     50          6           0       -0.754799    3.535855   -1.890287
     51          6           0       -0.276689    3.472093   -0.433306
     52          8           0       -0.690030    2.546622    0.348925
     53          7           0        0.643975    4.388648   -0.070888
     54          1           0       -0.223308    2.709907   -2.383164
     55          1           0       -0.462668    4.479531   -2.363509
     56          1           0       -2.783609    4.178102   -2.133235
     57          1           0        0.944705    5.063788   -0.765253
     58          6           0        1.408559    4.328162    1.191754
     59          1           0        1.975243    5.256708    1.300609
     60          1           0        0.720452    4.236877    2.039245
     61          1           0        2.096572    3.473971    1.155275
     62          6           0       -4.258253    2.103126   -2.563322
     63          1           0       -4.377267    1.709061   -3.579640
     64          1           0       -4.777964    1.420181   -1.884112
     65          1           0       -4.730487    3.089668   -2.516066
     66         30           0       -0.680480    0.215158   -0.616816
     67          6           0        1.919835   -0.836322    4.415007
     68          1           0        2.166028    0.198968    4.699405
     69          1           0        2.731981   -1.449746    4.827183
     70          6           0        1.944203   -1.005320    2.877605
     71          1           0        2.951436   -0.790231    2.492006
     72          1           0        1.722317   -2.044104    2.610016
     73          8           0        0.517426   -0.567891    0.967129
     74          6           0        0.988183   -0.136079    2.071057
     75          7           0        0.677311    1.102690    2.524488
     76          1           0        1.096002    1.458751    3.372487
     77          1           0        0.158684    1.738725    1.913779
     78          6           0        0.584706   -1.261030    5.064597
     79          1           0        0.358516   -2.310411    4.834469
     80          1           0        0.631781   -1.160314    6.156010
     81          1           0       -0.253068   -0.648350    4.706051
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0943679      0.0766585      0.0704360
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4806.7898735277 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33062 LenP2D=  119063.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001423    0.000741   -0.000327 Ang=   0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98509214     A.U. after   10 cycles
            NFock= 10  Conv=0.81D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33062 LenP2D=  119063.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000100173    0.000087157    0.000044502
      3        6          -0.000038356    0.000101944   -0.000024667
      4        6          -0.000167312   -0.000697125    0.000156626
      5        8          -0.000119780    0.000346364   -0.000099106
      6        8           0.000568053    0.000237731    0.000491485
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000017316    0.000011665   -0.000017268
      9        6           0.000005892    0.000036581    0.000115151
     10        6           0.000114835   -0.000093879    0.000006668
     11        7          -0.000116902    0.000080679    0.000015532
     12        6           0.000080246    0.000187216    0.000036518
     13        7          -0.000265855   -0.000262349   -0.000262882
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000072616   -0.000010731    0.000000488
     16        6           0.000179851   -0.000015766    0.000374442
     17        6          -0.000211264   -0.000207788   -0.000244382
     18        7          -0.000147082    0.000088681   -0.000300847
     19        6           0.000171465   -0.000008405   -0.000027544
     20        7          -0.000023832    0.000265294    0.000141591
     21        1          -0.000008305    0.000036860   -0.000031412
     22        1           0.000018313   -0.000013853    0.000098393
     23        1           0.000004986    0.000037034    0.000021846
     24        1          -0.000005598   -0.000003838    0.000024530
     25        1           0.000005292    0.000018884   -0.000007597
     26        1           0.000038203   -0.000025552    0.000025406
     27        1          -0.000027629   -0.000007141   -0.000026883
     28        1           0.000013278   -0.000012438   -0.000016024
     29        1           0.000020502   -0.000000890   -0.000002475
     30        1          -0.000011123    0.000002139    0.000008074
     31        1           0.000045580   -0.000018251    0.000015902
     32        1          -0.000020544   -0.000018303   -0.000028185
     33        1           0.000010057    0.000012697   -0.000036321
     34        1          -0.000005218   -0.000014640   -0.000020250
     35        1           0.000039655   -0.000042452   -0.000003893
     36        1          -0.000003004   -0.000014320    0.000002930
     37        1          -0.000009547   -0.000013263   -0.000008479
     38        1          -0.000026806   -0.000014547    0.000013526
     39        1          -0.000004749    0.000001613    0.000019733
     40        1          -0.000014079    0.000001024   -0.000028390
     41        1          -0.000042696    0.000006418    0.000027440
     42        1          -0.000008298    0.000019547   -0.000034920
     43        1          -0.000006934    0.000011206    0.000042799
     44        8           0.000465462   -0.000399854    0.000151607
     45        1           0.000244174    0.000134657    0.000209871
     46        1          -0.001198607    0.000357479   -0.000918821
     47        6           0.000092252   -0.000012735    0.000049839
     48        8          -0.000194861    0.000205857   -0.000169924
     49        7          -0.000052876   -0.000065023    0.000034514
     50        6          -0.000154128   -0.000111662    0.000064713
     51        6           0.000229184   -0.000105360    0.000255521
     52        8           0.000213355    0.000929459   -0.000244665
     53        7           0.000173502    0.000172297   -0.000038401
     54        1           0.000094627    0.000024361   -0.000071650
     55        1           0.000039995    0.000030688   -0.000121413
     56        1           0.000003211   -0.000005788    0.000023285
     57        1          -0.000182944   -0.000051312    0.000006087
     58        6           0.000004497   -0.000208225    0.000034142
     59        1          -0.000085015    0.000081494   -0.000087731
     60        1          -0.000023478   -0.000015536    0.000101250
     61        1          -0.000073282    0.000078609   -0.000049375
     62        6          -0.000034584    0.000025764   -0.000032168
     63        1           0.000016677    0.000000856   -0.000010661
     64        1           0.000018881   -0.000002348   -0.000000545
     65        1           0.000004314   -0.000003923    0.000008946
     66       30           0.000452213   -0.001072059    0.000832665
     67        6           0.000176843   -0.000179558    0.000058954
     68        1          -0.000005082    0.000133526    0.000072910
     69        1           0.000025858   -0.000031356    0.000045038
     70        6           0.000418376    0.000466088   -0.000256331
     71        1          -0.000213657   -0.000086436    0.000161403
     72        1          -0.000093124   -0.000048323    0.000150482
     73        8           0.000372106   -0.000247435    0.000398409
     74        6          -0.000570093    0.000319048   -0.000808525
     75        7          -0.000155344   -0.000812336   -0.000591431
     76        1          -0.000055027   -0.000101298    0.000031841
     77        1           0.000068792    0.000526846    0.000273439
     78        6          -0.000167832    0.000311953   -0.000188290
     79        1           0.000071150   -0.000046520    0.000001765
     80        1          -0.000035557   -0.000017353    0.000104315
     81        1           0.000066134   -0.000173827    0.000166974
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001198607 RMS     0.000226560

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001202630 RMS     0.000141912
 Search for a local minimum.
 Step number  30 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
 DE= -4.75D-05 DEPred=-4.70D-05 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 8.78D-02 DXNew= 2.1213D+00 2.6335D-01
 Trust test= 1.01D+00 RLast= 8.78D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00171   0.00190   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00248   0.00270   0.00343   0.00371   0.00425
     Eigenvalues ---    0.00497   0.00547   0.00620   0.00666   0.00738
     Eigenvalues ---    0.00878   0.00914   0.00986   0.01038   0.01241
     Eigenvalues ---    0.01304   0.01320   0.01373   0.01433   0.01467
     Eigenvalues ---    0.01489   0.01594   0.01762   0.01821   0.01835
     Eigenvalues ---    0.01911   0.01935   0.01987   0.02011   0.02118
     Eigenvalues ---    0.02166   0.02221   0.02266   0.02290   0.02407
     Eigenvalues ---    0.02727   0.02847   0.03001   0.03206   0.03368
     Eigenvalues ---    0.03448   0.03472   0.03552   0.03678   0.03854
     Eigenvalues ---    0.04022   0.04110   0.04146   0.04708   0.04732
     Eigenvalues ---    0.04875   0.05117   0.05172   0.05386   0.05399
     Eigenvalues ---    0.05411   0.05422   0.05428   0.05489   0.05494
     Eigenvalues ---    0.05524   0.05527   0.05583   0.05742   0.06060
     Eigenvalues ---    0.06353   0.06870   0.06910   0.07105   0.07320
     Eigenvalues ---    0.07492   0.07522   0.07716   0.07803   0.08172
     Eigenvalues ---    0.08330   0.08563   0.08891   0.09337   0.09392
     Eigenvalues ---    0.09413   0.09549   0.09736   0.09762   0.10134
     Eigenvalues ---    0.10155   0.10578   0.11028   0.12142   0.12260
     Eigenvalues ---    0.12504   0.12713   0.12847   0.12889   0.13156
     Eigenvalues ---    0.13304   0.13890   0.14242   0.14800   0.15019
     Eigenvalues ---    0.15629   0.15798   0.15855   0.15950   0.15961
     Eigenvalues ---    0.15987   0.15990   0.15992   0.15994   0.15995
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16003   0.16012
     Eigenvalues ---    0.16018   0.16028   0.16065   0.16091   0.16138
     Eigenvalues ---    0.16207   0.16279   0.16690   0.17337   0.19179
     Eigenvalues ---    0.20096   0.20933   0.21179   0.21849   0.21979
     Eigenvalues ---    0.22171   0.22388   0.22453   0.22734   0.22860
     Eigenvalues ---    0.22914   0.23294   0.23505   0.23602   0.24370
     Eigenvalues ---    0.24743   0.24921   0.25017   0.25152   0.26799
     Eigenvalues ---    0.27727   0.27971   0.28081   0.28216   0.28268
     Eigenvalues ---    0.28408   0.28643   0.29285   0.29688   0.30709
     Eigenvalues ---    0.31503   0.31685   0.31827   0.33107   0.33582
     Eigenvalues ---    0.33630   0.33657   0.33672   0.33721   0.33753
     Eigenvalues ---    0.33768   0.33803   0.33872   0.33961   0.33989
     Eigenvalues ---    0.34028   0.34036   0.34041   0.34065   0.34072
     Eigenvalues ---    0.34093   0.34121   0.34164   0.34170   0.34250
     Eigenvalues ---    0.34287   0.34297   0.34302   0.34372   0.34706
     Eigenvalues ---    0.35020   0.35850   0.36290   0.36303   0.36321
     Eigenvalues ---    0.36347   0.37003   0.37136   0.37186   0.37239
     Eigenvalues ---    0.37276   0.37321   0.37884   0.39246   0.39694
     Eigenvalues ---    0.40247   0.42410   0.42643   0.45163   0.45246
     Eigenvalues ---    0.45473   0.45582   0.45605   0.45622   0.47895
     Eigenvalues ---    0.48671   0.48886   0.49162   0.49194   0.49669
     Eigenvalues ---    0.53702   0.54905   0.55419   0.56207   0.57116
     Eigenvalues ---    0.71560   0.72785   0.75155   0.804691000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.83934975D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24361   -0.10555   -0.14905    0.00739    0.00359
 Iteration  1 RMS(Cart)=  0.01289526 RMS(Int)=  0.00006203
 Iteration  2 RMS(Cart)=  0.00013197 RMS(Int)=  0.00000690
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000690
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00009   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00015   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00017   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00006   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00005   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00007   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00003   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91608   0.00014   0.00000   0.00022   0.00022   2.91630
    R2        2.07428  -0.00003  -0.00011  -0.00007  -0.00018   2.07410
    R3        2.08032  -0.00010   0.00014  -0.00011   0.00003   2.08034
    R4        2.07451  -0.00003   0.00001  -0.00004  -0.00002   2.07449
    R5        2.91480  -0.00002   0.00004  -0.00026  -0.00023   2.91457
    R6        2.07817   0.00000   0.00000   0.00001   0.00001   2.07818
    R7        2.07252  -0.00001  -0.00001  -0.00005  -0.00006   2.07246
    R8        2.89074   0.00005   0.00006   0.00030   0.00036   2.89110
    R9        2.07487  -0.00002   0.00011   0.00009   0.00020   2.07507
   R10        2.08102   0.00000  -0.00004   0.00001  -0.00003   2.08099
   R11        2.40643  -0.00027  -0.00033  -0.00073  -0.00108   2.40535
   R12        2.52667   0.00028   0.00024   0.00079   0.00102   2.52768
   R13        4.23917   0.00012   0.00587   0.00949   0.01536   4.25453
   R14        2.51819  -0.00059  -0.00402  -0.00910  -0.01312   2.50507
   R15        2.91658  -0.00001  -0.00006  -0.00022  -0.00028   2.91630
   R16        2.07177  -0.00002   0.00002  -0.00001   0.00001   2.07178
   R17        2.07056  -0.00001   0.00002  -0.00001   0.00001   2.07057
   R18        2.07317  -0.00001   0.00000  -0.00003  -0.00003   2.07314
   R19        2.84485   0.00001  -0.00002  -0.00009  -0.00011   2.84475
   R20        2.07974   0.00000   0.00001   0.00001   0.00002   2.07977
   R21        2.08010   0.00000  -0.00001  -0.00001  -0.00002   2.08008
   R22        2.61818   0.00005  -0.00006  -0.00003  -0.00008   2.61810
   R23        2.65871  -0.00004   0.00003  -0.00015  -0.00013   2.65858
   R24        2.65496  -0.00003   0.00002  -0.00014  -0.00011   2.65485
   R25        2.03438   0.00002  -0.00002   0.00002   0.00000   2.03438
   R26        2.59457   0.00000  -0.00003  -0.00006  -0.00010   2.59447
   R27        1.91275  -0.00001   0.00002  -0.00001   0.00000   1.91275
   R28        2.53071   0.00002   0.00008   0.00016   0.00025   2.53096
   R29        2.03625   0.00001   0.00002   0.00004   0.00006   2.03632
   R30        3.98069   0.00000  -0.00020  -0.00043  -0.00062   3.98006
   R31        2.91518   0.00004  -0.00002   0.00022   0.00019   2.91537
   R32        2.07289   0.00000  -0.00001   0.00000  -0.00001   2.07288
   R33        2.07234   0.00001   0.00001   0.00008   0.00009   2.07243
   R34        2.07022  -0.00001   0.00000  -0.00002  -0.00001   2.07020
   R35        2.84513   0.00006  -0.00005   0.00005   0.00000   2.84513
   R36        2.07965  -0.00002   0.00003  -0.00003   0.00000   2.07965
   R37        2.07991  -0.00002   0.00003  -0.00002   0.00000   2.07991
   R38        2.62076  -0.00001  -0.00009  -0.00031  -0.00040   2.62036
   R39        2.65484   0.00020  -0.00004   0.00041   0.00037   2.65521
   R40        2.65060   0.00007   0.00008   0.00009   0.00017   2.65077
   R41        2.03515   0.00002   0.00002   0.00010   0.00012   2.03526
   R42        2.59857   0.00004  -0.00005  -0.00002  -0.00008   2.59849
   R43        1.91261   0.00003  -0.00001   0.00002   0.00002   1.91263
   R44        2.52764   0.00010   0.00000   0.00009   0.00009   2.52773
   R45        2.03553   0.00001  -0.00010  -0.00008  -0.00019   2.03534
   R46        4.02017  -0.00004  -0.00080  -0.00294  -0.00374   4.01643
   R47        1.85938   0.00002  -0.00016  -0.00013  -0.00028   1.85910
   R48        2.12087   0.00094   0.00259   0.00581   0.00841   2.12927
   R49        3.83354   0.00020  -0.00083   0.00001  -0.00083   3.83271
   R50        2.39775   0.00001  -0.00002  -0.00005  -0.00007   2.39767
   R51        2.58055  -0.00007   0.00015  -0.00003   0.00011   2.58066
   R52        2.86516   0.00000  -0.00002  -0.00002  -0.00004   2.86512
   R53        4.20690  -0.00004  -0.00100  -0.00089  -0.00189   4.20501
   R54        2.77118  -0.00005   0.00005  -0.00012  -0.00006   2.77112
   R55        1.91476   0.00000   0.00000  -0.00001  -0.00001   1.91475
   R56        2.90025  -0.00017   0.00025  -0.00005   0.00020   2.90045
   R57        2.07664  -0.00010   0.00005  -0.00019  -0.00014   2.07650
   R58        2.06992  -0.00002   0.00004   0.00003   0.00007   2.06999
   R59        2.41946  -0.00004  -0.00032  -0.00045  -0.00077   2.41869
   R60        2.54871   0.00018   0.00007   0.00077   0.00083   2.54954
   R61        4.76888   0.00079   0.00962   0.01969   0.02932   4.79820
   R62        1.91637   0.00002  -0.00002   0.00003   0.00001   1.91638
   R63        2.79175   0.00010  -0.00035  -0.00013  -0.00048   2.79128
   R64        2.06593   0.00013  -0.00010   0.00020   0.00010   2.06603
   R65        2.07015  -0.00009   0.00017  -0.00010   0.00007   2.07021
   R66        2.07383  -0.00002  -0.00009   0.00001  -0.00008   2.07374
   R67        2.07212  -0.00001   0.00000  -0.00002  -0.00003   2.07209
   R68        2.06823   0.00001   0.00000   0.00005   0.00005   2.06827
   R69        2.06880   0.00000   0.00001   0.00000   0.00000   2.06880
   R70        4.03403   0.00031  -0.00084  -0.00001  -0.00085   4.03319
   R71        2.08155   0.00009   0.00032   0.00062   0.00094   2.08249
   R72        2.07505  -0.00001   0.00009   0.00012   0.00021   2.07526
   R73        2.92313  -0.00026   0.00002  -0.00021  -0.00020   2.92294
   R74        2.91834  -0.00011   0.00013   0.00029   0.00042   2.91876
   R75        2.07824   0.00023  -0.00010   0.00043   0.00033   2.07857
   R76        2.07001   0.00008   0.00002   0.00002   0.00003   2.07004
   R77        2.87839  -0.00050   0.00052  -0.00074  -0.00023   2.87817
   R78        2.41022   0.00093  -0.00004   0.00090   0.00086   2.41108
   R79        2.56111  -0.00024  -0.00002  -0.00047  -0.00049   2.56062
   R80        1.90964  -0.00003   0.00007   0.00026   0.00033   1.90997
   R81        1.93314   0.00054   0.00039   0.00134   0.00173   1.93487
   R82        2.07468   0.00006   0.00017   0.00042   0.00059   2.07527
   R83        2.07314  -0.00010   0.00021   0.00006   0.00027   2.07342
   R84        2.07509  -0.00001   0.00011   0.00009   0.00020   2.07528
    A1        1.92699  -0.00002  -0.00018  -0.00021  -0.00039   1.92660
    A2        1.93889   0.00003  -0.00003   0.00005   0.00002   1.93891
    A3        1.93853  -0.00004   0.00011  -0.00009   0.00001   1.93854
    A4        1.89825  -0.00002   0.00030   0.00019   0.00050   1.89875
    A5        1.88217   0.00003   0.00003   0.00014   0.00017   1.88234
    A6        1.87716   0.00002  -0.00022  -0.00008  -0.00030   1.87686
    A7        1.97444  -0.00012   0.00026  -0.00027  -0.00003   1.97442
    A8        1.91148   0.00004  -0.00007   0.00012   0.00006   1.91154
    A9        1.90528   0.00004  -0.00018  -0.00008  -0.00026   1.90503
   A10        1.89979   0.00005  -0.00011   0.00033   0.00022   1.90002
   A11        1.89495   0.00001   0.00017  -0.00007   0.00010   1.89506
   A12        1.87528  -0.00002  -0.00009  -0.00002  -0.00011   1.87517
   A13        1.98439  -0.00009   0.00003   0.00029   0.00031   1.98470
   A14        1.94430   0.00002   0.00011  -0.00017  -0.00007   1.94423
   A15        1.91426   0.00002   0.00010   0.00052   0.00062   1.91488
   A16        1.89235  -0.00001   0.00001  -0.00067  -0.00066   1.89169
   A17        1.86466   0.00007   0.00006   0.00057   0.00063   1.86529
   A18        1.85802  -0.00001  -0.00034  -0.00056  -0.00090   1.85711
   A19        2.12290   0.00011   0.00000   0.00092   0.00093   2.12384
   A20        2.02332  -0.00007  -0.00001  -0.00071  -0.00071   2.02261
   A21        2.13687  -0.00004   0.00002  -0.00030  -0.00032   2.13655
   A22        1.80146   0.00007  -0.00044  -0.00120  -0.00169   1.79977
   A23        1.85579   0.00011   0.00046   0.00199   0.00241   1.85820
   A24        1.93898   0.00001  -0.00013  -0.00006  -0.00020   1.93878
   A25        1.92306  -0.00002  -0.00010  -0.00011  -0.00020   1.92286
   A26        1.94068   0.00001   0.00007   0.00007   0.00014   1.94081
   A27        1.88598   0.00001  -0.00009   0.00002  -0.00006   1.88592
   A28        1.89070  -0.00001   0.00020   0.00011   0.00030   1.89100
   A29        1.88256   0.00000   0.00005  -0.00002   0.00003   1.88259
   A30        1.96721   0.00005  -0.00012  -0.00040  -0.00050   1.96671
   A31        1.90264  -0.00002  -0.00013  -0.00005  -0.00019   1.90245
   A32        1.90944   0.00000   0.00020   0.00023   0.00043   1.90987
   A33        1.90722  -0.00003  -0.00011  -0.00016  -0.00027   1.90695
   A34        1.91561   0.00000   0.00011   0.00039   0.00050   1.91611
   A35        1.85849   0.00000   0.00005   0.00001   0.00006   1.85855
   A36        2.30994   0.00005  -0.00022  -0.00036  -0.00056   2.30937
   A37        2.14407  -0.00004   0.00014   0.00028   0.00041   2.14448
   A38        1.82895  -0.00001   0.00006   0.00005   0.00011   1.82906
   A39        1.91384  -0.00003  -0.00001  -0.00004  -0.00005   1.91379
   A40        2.26068   0.00004   0.00038   0.00063   0.00101   2.26169
   A41        2.10845  -0.00002  -0.00036  -0.00060  -0.00096   2.10749
   A42        1.90065   0.00004  -0.00005   0.00005   0.00000   1.90065
   A43        2.18902  -0.00003   0.00012   0.00001   0.00013   2.18915
   A44        2.19330  -0.00001  -0.00007  -0.00005  -0.00012   2.19318
   A45        1.91443  -0.00005   0.00003  -0.00011  -0.00007   1.91436
   A46        2.18063   0.00000   0.00001  -0.00002  -0.00002   2.18061
   A47        2.18781   0.00005  -0.00003   0.00013   0.00010   2.18791
   A48        1.86689   0.00005  -0.00003   0.00004   0.00000   1.86689
   A49        2.13568   0.00024  -0.00051   0.00101   0.00049   2.13617
   A50        2.26327  -0.00030  -0.00002  -0.00238  -0.00244   2.26083
   A51        1.94078   0.00002  -0.00003   0.00014   0.00011   1.94089
   A52        1.94108   0.00000   0.00001  -0.00010  -0.00008   1.94100
   A53        1.92334   0.00004   0.00005   0.00022   0.00027   1.92360
   A54        1.89056  -0.00001  -0.00004  -0.00004  -0.00008   1.89048
   A55        1.88160  -0.00002   0.00006  -0.00001   0.00005   1.88166
   A56        1.88447  -0.00002  -0.00006  -0.00023  -0.00028   1.88418
   A57        1.97025  -0.00001  -0.00004  -0.00031  -0.00036   1.96989
   A58        1.90493   0.00000  -0.00006  -0.00011  -0.00018   1.90475
   A59        1.90533   0.00002   0.00011   0.00037   0.00049   1.90582
   A60        1.90986   0.00000  -0.00007  -0.00030  -0.00036   1.90949
   A61        1.91315   0.00001   0.00004   0.00037   0.00041   1.91356
   A62        1.85687  -0.00001   0.00002   0.00000   0.00002   1.85689
   A63        2.31444  -0.00003   0.00036  -0.00011   0.00025   2.31469
   A64        2.14192   0.00001  -0.00024   0.00013  -0.00011   2.14180
   A65        1.82683   0.00002  -0.00012  -0.00003  -0.00016   1.82667
   A66        1.91735   0.00000   0.00009   0.00008   0.00017   1.91752
   A67        2.24814   0.00005  -0.00007   0.00024   0.00017   2.24831
   A68        2.11756  -0.00004  -0.00003  -0.00026  -0.00029   2.11727
   A69        1.89972  -0.00004   0.00015   0.00002   0.00017   1.89989
   A70        2.18916   0.00004  -0.00012   0.00010  -0.00002   2.18913
   A71        2.19412   0.00001  -0.00005  -0.00007  -0.00012   2.19400
   A72        1.91630   0.00001  -0.00008  -0.00009  -0.00017   1.91612
   A73        2.18310   0.00003   0.00018   0.00033   0.00050   2.18360
   A74        2.18353  -0.00004  -0.00011  -0.00028  -0.00039   2.18314
   A75        1.86455   0.00001  -0.00005   0.00006   0.00001   1.86457
   A76        2.16921  -0.00025  -0.00023  -0.00283  -0.00306   2.16615
   A77        2.24614   0.00024   0.00034   0.00266   0.00300   2.24914
   A78        1.76461  -0.00013   0.00036   0.00014   0.00051   1.76512
   A79        2.04785  -0.00004  -0.00140  -0.00100  -0.00241   2.04544
   A80        2.03291   0.00035   0.00003   0.00322   0.00324   2.03615
   A81        2.04335   0.00015  -0.00172  -0.00190  -0.00363   2.03972
   A82        2.12829  -0.00009   0.00000  -0.00007  -0.00007   2.12822
   A83        2.11026   0.00009  -0.00003   0.00021   0.00018   2.11044
   A84        2.04449   0.00000   0.00003  -0.00013  -0.00011   2.04438
   A85        2.37369   0.00026   0.00077   0.00290   0.00367   2.37736
   A86        2.14807  -0.00005   0.00005   0.00016   0.00021   2.14828
   A87        2.06723   0.00001   0.00000  -0.00006  -0.00006   2.06717
   A88        2.06532   0.00003  -0.00007  -0.00004  -0.00011   2.06521
   A89        1.99533   0.00000   0.00022  -0.00017   0.00006   1.99538
   A90        1.90808  -0.00005  -0.00012  -0.00016  -0.00028   1.90780
   A91        1.89658   0.00004   0.00006  -0.00007  -0.00001   1.89657
   A92        1.81717   0.00003  -0.00010   0.00010   0.00000   1.81717
   A93        1.94211  -0.00007  -0.00013  -0.00064  -0.00076   1.94135
   A94        1.90156   0.00006   0.00006   0.00102   0.00107   1.90264
   A95        2.10536   0.00009   0.00023   0.00041   0.00064   2.10600
   A96        2.02586   0.00007  -0.00005  -0.00042  -0.00047   2.02539
   A97        2.15009  -0.00016  -0.00017   0.00003  -0.00014   2.14995
   A98        2.01837  -0.00017  -0.00047  -0.00221  -0.00270   2.01568
   A99        2.06107   0.00014   0.00002   0.00029   0.00031   2.06138
   A100       2.15931  -0.00008  -0.00049  -0.00026  -0.00075   2.15856
   A101       2.04765  -0.00008   0.00033  -0.00059  -0.00027   2.04738
   A102       1.89504   0.00009   0.00014   0.00054   0.00069   1.89573
   A103       1.91721  -0.00009   0.00026  -0.00071  -0.00045   1.91676
   A104       1.90490   0.00011  -0.00056   0.00104   0.00048   1.90538
   A105       1.89583  -0.00001  -0.00012  -0.00075  -0.00088   1.89495
   A106       1.91712  -0.00010   0.00022  -0.00024  -0.00002   1.91710
   A107       1.93334   0.00000   0.00006   0.00012   0.00018   1.93353
   A108       1.90210   0.00002   0.00003   0.00007   0.00010   1.90220
   A109       1.90611   0.00002  -0.00008   0.00009   0.00001   1.90612
   A110       1.97680   0.00000   0.00005   0.00003   0.00008   1.97688
   A111       1.87487  -0.00002  -0.00002  -0.00008  -0.00010   1.87477
   A112       1.89341  -0.00002   0.00000  -0.00005  -0.00004   1.89336
   A113       1.90784  -0.00001   0.00002  -0.00008  -0.00006   1.90778
   A114       1.80541   0.00012   0.00195   0.00157   0.00352   1.80893
   A115       1.68192  -0.00018   0.00221   0.00190   0.00411   1.68603
   A116       1.57841   0.00008   0.00176   0.00213   0.00389   1.58230
   A117       1.61498  -0.00005  -0.00103   0.00048  -0.00054   1.61444
   A118       1.50625   0.00005   0.00079   0.00244   0.00320   1.50945
   A119       1.45473   0.00007  -0.00256  -0.00091  -0.00347   1.45126
   A120       1.51953  -0.00007   0.00015  -0.00065  -0.00050   1.51903
   A121       1.66062  -0.00008  -0.00202  -0.00228  -0.00431   1.65631
   A122       1.34540   0.00000  -0.00173  -0.00237  -0.00411   1.34129
   A123       1.58127   0.00010   0.00062  -0.00062   0.00000   1.58127
   A124       1.47491  -0.00022  -0.00047  -0.00345  -0.00393   1.47099
   A125       1.62789   0.00021  -0.00047   0.00061   0.00015   1.62804
   A126       1.83675   0.00003  -0.00012   0.00032   0.00020   1.83695
   A127       1.93454  -0.00012   0.00005  -0.00119  -0.00114   1.93340
   A128       1.92102   0.00008   0.00007   0.00001   0.00008   1.92111
   A129       1.87589   0.00005  -0.00019  -0.00043  -0.00062   1.87527
   A130       1.90488  -0.00001  -0.00014   0.00006  -0.00008   1.90480
   A131       1.98410  -0.00002   0.00029   0.00117   0.00145   1.98555
   A132       1.91935   0.00018  -0.00070  -0.00021  -0.00091   1.91844
   A133       1.92112   0.00019   0.00008   0.00090   0.00098   1.92210
   A134       2.04210  -0.00047   0.00109  -0.00007   0.00102   2.04312
   A135       1.86015  -0.00016  -0.00022  -0.00086  -0.00108   1.85907
   A136       1.85206   0.00015  -0.00054   0.00027  -0.00027   1.85180
   A137       1.85948   0.00012   0.00018  -0.00013   0.00004   1.85952
   A138       2.38205   0.00120  -0.00158   0.00174   0.00016   2.38221
   A139       2.09067  -0.00028  -0.00066  -0.00065  -0.00131   2.08936
   A140       2.08108  -0.00059   0.00086   0.00012   0.00098   2.08206
   A141       2.11107   0.00087  -0.00021   0.00055   0.00034   2.11141
   A142       2.10339  -0.00022   0.00020  -0.00015   0.00004   2.10344
   A143       2.07699   0.00019   0.00031   0.00066   0.00097   2.07796
   A144       2.08513   0.00000  -0.00038  -0.00037  -0.00075   2.08438
   A145       1.93137   0.00004   0.00025   0.00059   0.00084   1.93221
   A146       1.93491  -0.00004  -0.00020   0.00004  -0.00016   1.93475
   A147       1.94852   0.00008  -0.00036  -0.00009  -0.00045   1.94807
   A148       1.88087  -0.00002  -0.00007  -0.00045  -0.00052   1.88034
   A149       1.88355  -0.00013   0.00033  -0.00044  -0.00011   1.88344
   A150       1.88216   0.00006   0.00007   0.00032   0.00039   1.88254
   A151       2.95314  -0.00016   0.00159   0.00150   0.00310   2.95624
   A152       3.26014   0.00019  -0.00062   0.00066   0.00004   3.26018
   A153       3.48733  -0.00005   0.00415   0.00346   0.00763   3.49496
   A154       3.19340   0.00003   0.00073   0.00262   0.00335   3.19674
   A155       3.13103  -0.00002  -0.00111  -0.00045  -0.00158   3.12945
   A156       3.23836   0.00015  -0.00145   0.00103  -0.00042   3.23794
   A157       3.16829  -0.00001  -0.00061   0.00099   0.00040   3.16869
   A158       3.24832   0.00001  -0.00119  -0.00250  -0.00369   3.24463
    D1        1.07418  -0.00003   0.00004  -0.00378  -0.00373   1.07045
    D2       -3.08648  -0.00001   0.00004  -0.00345  -0.00341  -3.08990
    D3       -1.03774   0.00001  -0.00022  -0.00345  -0.00366  -1.04140
    D4       -1.03332  -0.00001  -0.00019  -0.00392  -0.00411  -1.03743
    D5        1.08920   0.00000  -0.00020  -0.00359  -0.00379   1.08541
    D6        3.13794   0.00002  -0.00045  -0.00359  -0.00404   3.13390
    D7       -3.12193  -0.00003   0.00004  -0.00380  -0.00376  -3.12569
    D8       -0.99941  -0.00001   0.00003  -0.00347  -0.00344  -1.00285
    D9        1.04933   0.00001  -0.00022  -0.00347  -0.00369   1.04564
   D10       -1.17927   0.00004  -0.00185  -0.00612  -0.00797  -1.18724
   D11        0.96518  -0.00002  -0.00173  -0.00692  -0.00866   0.95652
   D12        3.01768   0.00000  -0.00203  -0.00740  -0.00942   3.00826
   D13        2.97483   0.00003  -0.00186  -0.00633  -0.00819   2.96664
   D14       -1.16391  -0.00003  -0.00175  -0.00713  -0.00888  -1.17279
   D15        0.88860  -0.00001  -0.00204  -0.00761  -0.00964   0.87895
   D16        0.93849   0.00003  -0.00179  -0.00645  -0.00824   0.93024
   D17        3.08294  -0.00003  -0.00167  -0.00725  -0.00893   3.07401
   D18       -1.14774  -0.00002  -0.00197  -0.00773  -0.00969  -1.15744
   D19       -0.45588  -0.00006   0.00524   0.00143   0.00667  -0.44921
   D20        2.70034  -0.00001   0.00431   0.00833   0.01263   2.71297
   D21       -2.62858  -0.00002   0.00507   0.00196   0.00704  -2.62154
   D22        0.52765   0.00003   0.00414   0.00886   0.01300   0.54065
   D23        1.65832  -0.00004   0.00544   0.00265   0.00809   1.66640
   D24       -1.46864   0.00001   0.00450   0.00955   0.01405  -1.45460
   D25       -3.07617  -0.00008  -0.00518  -0.00317  -0.00834  -3.08452
   D26        0.04983  -0.00013  -0.00419  -0.01052  -0.01470   0.03513
   D27        3.11969   0.00010   0.00426   0.00373   0.00802   3.12771
   D28       -0.00714   0.00015   0.00332   0.01068   0.01401   0.00687
   D29       -0.15561  -0.00002   0.00345   0.00530   0.00875  -0.14686
   D30       -0.10583  -0.00013  -0.00098  -0.00548  -0.00645  -0.11228
   D31        2.08390  -0.00013  -0.00220  -0.00450  -0.00670   2.07720
   D32       -1.03737   0.00002  -0.00082  -0.00078  -0.00160  -1.03897
   D33        1.08351   0.00000  -0.00113  -0.00128  -0.00240   1.08110
   D34        3.10941  -0.00001  -0.00104  -0.00117  -0.00220   3.10720
   D35       -3.12693   0.00001  -0.00056  -0.00070  -0.00126  -3.12820
   D36       -1.00606  -0.00001  -0.00087  -0.00120  -0.00207  -1.00812
   D37        1.01984  -0.00002  -0.00077  -0.00109  -0.00186   1.01798
   D38        1.06988   0.00002  -0.00061  -0.00064  -0.00125   1.06862
   D39       -3.09243   0.00000  -0.00092  -0.00114  -0.00206  -3.09449
   D40       -1.06653  -0.00001  -0.00082  -0.00103  -0.00186  -1.06839
   D41       -0.03503  -0.00007   0.00110  -0.00473  -0.00363  -0.03866
   D42        3.07971  -0.00009  -0.00002  -0.00630  -0.00632   3.07339
   D43       -2.15331  -0.00005   0.00142  -0.00429  -0.00287  -2.15618
   D44        0.96144  -0.00007   0.00030  -0.00586  -0.00556   0.95588
   D45        2.09791  -0.00003   0.00136  -0.00443  -0.00307   2.09484
   D46       -1.07054  -0.00006   0.00024  -0.00600  -0.00576  -1.07629
   D47        3.11308  -0.00009  -0.00119  -0.00222  -0.00341   3.10967
   D48       -0.00573   0.00001  -0.00170  -0.00182  -0.00351  -0.00924
   D49       -0.00519  -0.00007  -0.00022  -0.00086  -0.00108  -0.00626
   D50       -3.12399   0.00003  -0.00072  -0.00046  -0.00118  -3.12517
   D51       -3.11409   0.00006   0.00113   0.00168   0.00281  -3.11129
   D52        0.00636   0.00004   0.00101   0.00206   0.00308   0.00944
   D53        0.00698   0.00004   0.00027   0.00047   0.00074   0.00772
   D54        3.12743   0.00002   0.00015   0.00086   0.00101   3.12845
   D55        0.00152   0.00007   0.00009   0.00095   0.00104   0.00255
   D56       -2.95869   0.00018   0.00306   0.00808   0.01116  -2.94753
   D57        3.12264  -0.00002   0.00055   0.00061   0.00116   3.12380
   D58        0.16244   0.00010   0.00353   0.00774   0.01128   0.17372
   D59       -0.00637   0.00000  -0.00023   0.00011  -0.00012  -0.00649
   D60        3.10956  -0.00002   0.00017   0.00024   0.00041   3.10998
   D61       -3.12676   0.00002  -0.00011  -0.00029  -0.00040  -3.12716
   D62       -0.01083   0.00001   0.00029  -0.00015   0.00014  -0.01069
   D63        0.00299  -0.00004   0.00009  -0.00064  -0.00055   0.00245
   D64        2.94530  -0.00009  -0.00325  -0.00796  -0.01120   2.93410
   D65       -3.11281  -0.00002  -0.00031  -0.00077  -0.00108  -3.11389
   D66       -0.17050  -0.00007  -0.00365  -0.00810  -0.01174  -0.18224
   D67       -1.97708  -0.00005   0.00436   0.00242   0.00679  -1.97029
   D68        1.13782  -0.00003   0.00497   0.00143   0.00639   1.14420
   D69        2.79985  -0.00011   0.00316  -0.00058   0.00258   2.80243
   D70       -0.44847  -0.00012   0.00435   0.00192   0.00626  -0.44220
   D71        1.39062   0.00004   0.00809   0.01091   0.01901   1.40962
   D72       -1.77767   0.00005   0.00870   0.00992   0.01860  -1.75907
   D73       -0.11564  -0.00003   0.00689   0.00791   0.01479  -0.10084
   D74        2.91923  -0.00004   0.00808   0.01041   0.01848   2.93771
   D75       -1.05798  -0.00001  -0.00032  -0.00073  -0.00105  -1.05903
   D76        3.09734   0.00001  -0.00016  -0.00006  -0.00022   3.09712
   D77        1.07438   0.00001  -0.00021  -0.00020  -0.00042   1.07397
   D78        1.05059  -0.00001  -0.00038  -0.00075  -0.00113   1.04946
   D79       -1.07728   0.00001  -0.00022  -0.00008  -0.00030  -1.07759
   D80       -3.10024   0.00001  -0.00028  -0.00022  -0.00050  -3.10074
   D81        3.13979  -0.00001  -0.00041  -0.00095  -0.00136   3.13843
   D82        1.01192   0.00000  -0.00025  -0.00028  -0.00053   1.01138
   D83       -1.01104   0.00000  -0.00031  -0.00042  -0.00073  -1.01177
   D84        0.06923  -0.00003  -0.00295  -0.00570  -0.00864   0.06058
   D85       -3.06940   0.00005  -0.00233  -0.00092  -0.00325  -3.07266
   D86        2.19432  -0.00004  -0.00310  -0.00627  -0.00937   2.18495
   D87       -0.94431   0.00003  -0.00249  -0.00149  -0.00398  -0.94829
   D88       -2.05874  -0.00005  -0.00309  -0.00623  -0.00932  -2.06806
   D89        1.08581   0.00003  -0.00248  -0.00145  -0.00393   1.08188
   D90       -3.13402  -0.00007   0.00135  -0.00102   0.00033  -3.13369
   D91       -0.01006   0.00002   0.00101   0.00296   0.00397  -0.00608
   D92        0.00500  -0.00013   0.00081  -0.00518  -0.00436   0.00064
   D93        3.12896  -0.00004   0.00048  -0.00120  -0.00072   3.12824
   D94        3.13320   0.00008  -0.00120   0.00149   0.00029   3.13349
   D95        0.01149   0.00000  -0.00038  -0.00078  -0.00115   0.01034
   D96       -0.00614   0.00013  -0.00073   0.00513   0.00439  -0.00175
   D97       -3.12784   0.00005   0.00009   0.00286   0.00295  -3.12490
   D98       -0.00203   0.00008  -0.00060   0.00335   0.00275   0.00072
   D99        3.05921   0.00007   0.00021   0.00217   0.00237   3.06158
   D100      -3.12754   0.00000  -0.00030  -0.00028  -0.00058  -3.12812
   D101      -0.06630  -0.00001   0.00051  -0.00147  -0.00096  -0.06726
   D102       0.00518  -0.00009   0.00039  -0.00328  -0.00289   0.00230
   D103      -3.11297  -0.00006   0.00101  -0.00127  -0.00026  -3.11322
   D104       3.12682  -0.00001  -0.00043  -0.00100  -0.00143   3.12538
   D105       0.00867   0.00002   0.00019   0.00101   0.00120   0.00986
   D106      -0.00195   0.00001   0.00012  -0.00001   0.00011  -0.00184
   D107      -3.05847   0.00005  -0.00070   0.00160   0.00090  -3.05757
   D108       3.11619  -0.00002  -0.00050  -0.00201  -0.00250   3.11369
   D109       0.05967   0.00002  -0.00132  -0.00040  -0.00171   0.05796
   D110       0.33424   0.00002  -0.00181   0.00349   0.00168   0.33592
   D111       1.89744   0.00011   0.00006   0.00616   0.00624   1.90367
   D112      -2.90412  -0.00013  -0.00036   0.00246   0.00210  -2.90202
   D113      -1.26977   0.00009  -0.00070   0.00321   0.00251  -1.26726
   D114      -2.90595  -0.00001  -0.00084   0.00182   0.00098  -2.90497
   D115      -1.34275   0.00008   0.00102   0.00450   0.00553  -1.33722
   D116       0.13888  -0.00016   0.00061   0.00079   0.00139   0.14027
   D117       1.77323   0.00006   0.00027   0.00155   0.00181   1.77503
   D118       0.13423   0.00008  -0.00075   0.00023  -0.00051   0.13373
   D119      -2.09628  -0.00024  -0.00017  -0.00341  -0.00356  -2.09984
   D120      -0.13119   0.00012  -0.00104   0.00426   0.00320  -0.12799
   D121      -1.71973   0.00007  -0.00282   0.00219  -0.00061  -1.72033
   D122       3.11222   0.00028  -0.00260   0.00549   0.00288   3.11509
   D123       1.48524   0.00008  -0.00199   0.00471   0.00271   1.48796
   D124      -2.22518   0.00003  -0.00037   0.00210   0.00171  -2.22347
   D125       2.46946  -0.00002  -0.00214   0.00003  -0.00209   2.46737
   D126       1.01822   0.00019  -0.00193   0.00332   0.00139   1.01961
   D127      -0.60875   0.00000  -0.00131   0.00255   0.00123  -0.60752
   D128       0.83595   0.00011   0.00163   0.00294   0.00457   0.84052
   D129      -2.32483   0.00010   0.00140   0.00344   0.00485  -2.31998
   D130       0.12011  -0.00002   0.00003  -0.00127  -0.00124   0.11887
   D131      -3.09971  -0.00002  -0.00024  -0.00054  -0.00078  -3.10048
   D132      -3.00299   0.00000   0.00025  -0.00176  -0.00151  -3.00449
   D133       0.06038  -0.00001  -0.00002  -0.00102  -0.00104   0.05934
   D134      -1.15672   0.00001   0.00085   0.00118   0.00202  -1.15470
   D135       0.88663   0.00001   0.00079   0.00118   0.00197   0.88860
   D136       3.01720   0.00001   0.00079   0.00116   0.00196   3.01916
   D137       1.96658  -0.00001   0.00063   0.00166   0.00228   1.96886
   D138      -2.27325   0.00000   0.00058   0.00166   0.00223  -2.27102
   D139      -0.14268   0.00000   0.00058   0.00164   0.00222  -0.14047
   D140       3.08836   0.00014  -0.00290  -0.00095  -0.00384   3.08452
   D141       1.28296   0.00002  -0.00472  -0.00237  -0.00711   1.27585
   D142      -1.51176  -0.00004  -0.00054   0.00111   0.00055  -1.51121
   D143      -0.17725  -0.00006  -0.00210  -0.00142  -0.00352  -0.18077
   D144      -0.06295   0.00013  -0.00026  -0.00179  -0.00202  -0.06497
   D145      -1.54138  -0.00002  -0.00109   0.00025  -0.00083  -1.54222
   D146       0.48741  -0.00003  -0.00116   0.00017  -0.00099   0.48642
   D147       2.56084   0.00004  -0.00113   0.00127   0.00014   2.56098
   D148       1.67835  -0.00002  -0.00082  -0.00048  -0.00130   1.67705
   D149      -2.57604  -0.00002  -0.00090  -0.00056  -0.00146  -2.57750
   D150      -0.50261   0.00005  -0.00086   0.00053  -0.00033  -0.50294
   D151       0.79841  -0.00002   0.00010  -0.00238  -0.00227   0.79613
   D152      -2.40710  -0.00006   0.00019  -0.00196  -0.00176  -2.40886
   D153      -1.28236   0.00003   0.00020  -0.00217  -0.00196  -1.28432
   D154       1.79532  -0.00001   0.00029  -0.00174  -0.00145   1.79387
   D155       2.95508  -0.00003   0.00026  -0.00311  -0.00285   2.95222
   D156      -0.25043  -0.00007   0.00034  -0.00269  -0.00234  -0.25277
   D157       0.79322   0.00007  -0.00152   0.00171   0.00019   0.79340
   D158      -2.27977   0.00011  -0.00162   0.00127  -0.00035  -2.28012
   D159       0.02108  -0.00001  -0.00011  -0.00395  -0.00406   0.01701
   D160      -2.92906   0.00008   0.00071  -0.00035   0.00036  -2.92870
   D161       3.09695  -0.00004  -0.00001  -0.00350  -0.00351   3.09344
   D162       0.14681   0.00005   0.00081   0.00010   0.00092   0.14773
   D163      -2.59400  -0.00008   0.00074  -0.00383  -0.00309  -2.59709
   D164       0.60831  -0.00005   0.00005  -0.00212  -0.00207   0.60623
   D165      -1.07725  -0.00002   0.00181  -0.00090   0.00091  -1.07634
   D166       2.17677   0.00001   0.00069  -0.00304  -0.00235   2.17442
   D167      -3.00361   0.00001   0.00011   0.00719   0.00729  -2.99632
   D168      -0.93273   0.00000   0.00020   0.00618   0.00638  -0.92635
   D169       1.19010   0.00001   0.00008   0.00654   0.00663   1.19673
   D170       0.32807   0.00008   0.00095   0.01067   0.01162   0.33970
   D171       2.39895   0.00007   0.00104   0.00967   0.01071   2.40966
   D172      -1.76140   0.00008   0.00093   0.01003   0.01096  -1.75044
   D173       3.12871  -0.00011   0.00275  -0.00090   0.00184   3.13056
   D174      -1.35084   0.00001   0.00475   0.00063   0.00537  -1.34547
   D175       1.44621   0.00006   0.00052  -0.00278  -0.00227   1.44395
   D176       0.10059   0.00006   0.00222  -0.00037   0.00185   0.10244
   D177       1.07288   0.00001  -0.00117  -0.00230  -0.00347   1.06941
   D178       3.11718   0.00003  -0.00180  -0.00294  -0.00475   3.11244
   D179      -1.04085   0.00000  -0.00069  -0.00243  -0.00312  -1.04397
   D180      -0.92557   0.00001  -0.00095  -0.00182  -0.00277  -0.92834
   D181       1.11873   0.00003  -0.00158  -0.00247  -0.00405   1.11468
   D182      -3.03930   0.00000  -0.00046  -0.00196  -0.00242  -3.04172
   D183      -3.03563   0.00000  -0.00081  -0.00233  -0.00315  -3.03878
   D184      -0.99133   0.00002  -0.00145  -0.00298  -0.00443  -0.99576
   D185       1.13382  -0.00001  -0.00033  -0.00247  -0.00280   1.13102
   D186      -3.08502  -0.00004  -0.00561   0.00466  -0.00095  -3.08597
   D187      -0.99906  -0.00006  -0.00566   0.00450  -0.00116  -1.00022
   D188       1.09987   0.00004  -0.00596   0.00488  -0.00108   1.09879
   D189      -1.07749   0.00003  -0.00580   0.00509  -0.00071  -1.07820
   D190       1.00847   0.00001  -0.00585   0.00493  -0.00092   1.00755
   D191       3.10740   0.00011  -0.00615   0.00531  -0.00084   3.10656
   D192       1.01624   0.00007  -0.00595   0.00535  -0.00060   1.01564
   D193       3.10220   0.00005  -0.00600   0.00519  -0.00081   3.10139
   D194      -1.08205   0.00016  -0.00630   0.00557  -0.00073  -1.08279
   D195      -2.60823   0.00007  -0.00803  -0.00209  -0.01012  -2.61835
   D196       0.56231  -0.00002  -0.00763  -0.00295  -0.01058   0.55173
   D197       1.52628   0.00004  -0.00743  -0.00197  -0.00941   1.51687
   D198      -1.58636  -0.00006  -0.00703  -0.00284  -0.00987  -1.59623
   D199      -0.45127   0.00010  -0.00702  -0.00106  -0.00808  -0.45935
   D200       2.71927   0.00000  -0.00662  -0.00193  -0.00854   2.71073
   D201      -3.03469  -0.00001  -0.00564  -0.00609  -0.01173  -3.04642
   D202       0.07745   0.00006  -0.00604  -0.00522  -0.01126   0.06619
   D203       0.03307   0.00005   0.00217   0.00387   0.00604   0.03911
   D204       2.97275  -0.00017   0.00285   0.00460   0.00745   2.98019
   D205      -3.07923  -0.00003   0.00259   0.00301   0.00560  -3.07362
   D206      -0.13955  -0.00025   0.00327   0.00374   0.00701  -0.13254
         Item               Value     Threshold  Converged?
 Maximum Force            0.001203     0.000450     NO 
 RMS     Force            0.000143     0.000300     YES
 Maximum Displacement     0.074227     0.001800     NO 
 RMS     Displacement     0.012883     0.001200     NO 
 Predicted change in Energy=-3.607593D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.597573   -1.257911    0.834883
      2          6           0        6.096627   -0.036399    0.034605
      3          6           0        5.167150    1.188356    0.156289
      4          6           0        3.807273    0.998222   -0.518389
      5          8           0        3.649093    0.188192   -1.487409
      6          8           0        2.809167    1.751230   -0.043080
      7          6           0        2.491803   -4.770045   -1.947602
      8          6           0        1.263339   -4.658268   -2.874946
      9          6           0        0.387530   -3.480888   -2.538959
     10          6           0        0.458271   -2.519724   -1.543670
     11          7           0       -0.744688   -3.130541   -3.296982
     12          6           0       -1.304379   -1.996622   -2.762264
     13          7           0       -0.596297   -1.603985   -1.695378
     14          6           0       -4.516144   -3.580721    2.279697
     15          6           0       -4.827678   -2.111023    2.630422
     16          6           0       -3.918330   -1.136931    1.929713
     17          6           0       -2.908166   -1.301625    0.994190
     18          7           0       -3.966342    0.248125    2.161129
     19          6           0       -3.011767    0.861785    1.384594
     20          7           0       -2.355515   -0.055097    0.664958
     21          1           0        4.616833   -1.582915    0.464505
     22          1           0        5.511222   -1.021054    1.906497
     23          1           0        6.290993   -2.103401    0.737839
     24          1           0        7.101850    0.244302    0.381202
     25          1           0        6.178385   -0.309147   -1.024482
     26          1           0        4.997705    1.459868    1.206693
     27          1           0        5.640080    2.062229   -0.318423
     28          1           0        3.115802   -3.870737   -2.009492
     29          1           0        3.106128   -5.630167   -2.236302
     30          1           0        2.188597   -4.908702   -0.902434
     31          1           0        1.607521   -4.569186   -3.916505
     32          1           0        0.676152   -5.587580   -2.818379
     33          1           0        1.180414   -2.401742   -0.754023
     34          1           0       -1.078933   -3.624262   -4.114930
     35          1           0       -2.167776   -1.488436   -3.159070
     36          1           0       -4.636463   -3.766312    1.205305
     37          1           0       -3.490757   -3.847438    2.562812
     38          1           0       -5.199034   -4.250317    2.813955
     39          1           0       -4.741301   -1.973816    3.718915
     40          1           0       -5.874709   -1.891377    2.371783
     41          1           0       -2.539133   -2.211809    0.552216
     42          1           0       -4.590774    0.713677    2.807452
     43          1           0       -2.805678    1.918910    1.376367
     44          8           0        0.950668    1.058089   -1.467292
     45          1           0        1.494209    0.494642   -2.063058
     46          1           0        1.737204    1.452554   -0.763479
     47          6           0       -2.781604    2.119372   -2.223604
     48          8           0       -2.121668    1.043136   -2.096958
     49          7           0       -2.199287    3.345627   -2.074800
     50          6           0       -0.754675    3.530353   -1.903502
     51          6           0       -0.278604    3.474452   -0.445419
     52          8           0       -0.693698    2.554744    0.341997
     53          7           0        0.642671    4.392775   -0.087413
     54          1           0       -0.222107    2.702152   -2.391246
     55          1           0       -0.462728    4.472340   -2.380274
     56          1           0       -2.783623    4.169830   -2.151635
     57          1           0        0.947517    5.061355   -0.786322
     58          6           0        1.405493    4.338161    1.176266
     59          1           0        1.967454    5.269618    1.285265
     60          1           0        0.716124    4.245469    2.022625
     61          1           0        2.097672    3.487275    1.142860
     62          6           0       -4.256633    2.092180   -2.573285
     63          1           0       -4.375595    1.692174   -3.587269
     64          1           0       -4.776268    1.413052   -1.890158
     65          1           0       -4.729170    3.078838   -2.531789
     66         30           0       -0.683072    0.205190   -0.620547
     67          6           0        1.914859   -0.821036    4.418472
     68          1           0        2.180083    0.213744    4.689207
     69          1           0        2.718103   -1.443472    4.834856
     70          6           0        1.931881   -1.007999    2.883157
     71          1           0        2.941241   -0.811238    2.492866
     72          1           0        1.696035   -2.046670    2.627259
     73          8           0        0.516210   -0.570951    0.965152
     74          6           0        0.986393   -0.135201    2.068304
     75          7           0        0.683846    1.108684    2.512489
     76          1           0        1.106062    1.468840    3.357213
     77          1           0        0.166648    1.743962    1.898258
     78          6           0        0.575196   -1.214887    5.078614
     79          1           0        0.328831   -2.262915    4.861930
     80          1           0        0.629085   -1.102706    6.168738
     81          1           0       -0.253052   -0.591344    4.716364
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942061      0.0766734      0.0704774
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4806.1313080916 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33066 LenP2D=  119057.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001823    0.000362   -0.000394 Ang=   0.22 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98513816     A.U. after   10 cycles
            NFock= 10  Conv=0.79D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33066 LenP2D=  119057.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000137408    0.000034424    0.000000097
      3        6           0.000104272   -0.000022039   -0.000232300
      4        6          -0.000448539    0.000125592    0.000634229
      5        8          -0.000047289   -0.000067681   -0.000227732
      6        8           0.000471015   -0.000109843    0.000230484
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000048326    0.000001530    0.000001813
      9        6          -0.000035928    0.000004194    0.000101076
     10        6           0.000135184    0.000020011   -0.000039121
     11        7          -0.000117952    0.000116515    0.000017873
     12        6           0.000083753    0.000167941   -0.000008362
     13        7          -0.000103886   -0.000176661   -0.000170059
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000013542   -0.000078843   -0.000004195
     16        6          -0.000131431    0.000048804   -0.000158939
     17        6           0.000022380   -0.000191782    0.000255652
     18        7           0.000128683    0.000138115   -0.000015109
     19        6          -0.000057385   -0.000168569   -0.000167722
     20        7          -0.000000322    0.000150868    0.000010289
     21        1           0.000068157   -0.000039466   -0.000028050
     22        1           0.000075298   -0.000001136    0.000123304
     23        1           0.000020285    0.000032544    0.000045980
     24        1           0.000007668   -0.000025038    0.000008856
     25        1           0.000008961    0.000056310    0.000016254
     26        1          -0.000019806   -0.000027238    0.000017787
     27        1           0.000068409   -0.000028595    0.000075578
     28        1           0.000020159   -0.000013584   -0.000042014
     29        1           0.000012688   -0.000005147   -0.000026448
     30        1          -0.000020609   -0.000003003   -0.000000017
     31        1           0.000066181   -0.000034031    0.000014303
     32        1          -0.000027242   -0.000019595   -0.000043578
     33        1          -0.000059183    0.000015690    0.000035172
     34        1          -0.000020616   -0.000016351   -0.000010774
     35        1           0.000006362   -0.000026206    0.000004855
     36        1          -0.000000070   -0.000000689    0.000000702
     37        1           0.000007289    0.000000987   -0.000009784
     38        1          -0.000005014    0.000002253    0.000006898
     39        1           0.000024413   -0.000009012    0.000002716
     40        1          -0.000043781   -0.000006451    0.000005198
     41        1           0.000004207    0.000033465    0.000024195
     42        1           0.000040555    0.000033166    0.000023242
     43        1           0.000021077    0.000102629    0.000051517
     44        8           0.000378806   -0.000476840    0.000063882
     45        1           0.000201260    0.000191363    0.000218198
     46        1          -0.001001112    0.000318387   -0.000743045
     47        6          -0.000004841    0.000201534   -0.000050903
     48        8          -0.000110481   -0.000000623   -0.000160469
     49        7           0.000014645   -0.000168220    0.000068448
     50        6          -0.000131267   -0.000039029   -0.000043726
     51        6           0.000152425    0.000068615    0.000269061
     52        8           0.000242348    0.000729004   -0.000344466
     53        7           0.000153290    0.000020870    0.000094533
     54        1           0.000029649   -0.000000906   -0.000057070
     55        1           0.000043581   -0.000012214   -0.000047632
     56        1           0.000022054   -0.000012106    0.000002693
     57        1          -0.000122308   -0.000034612    0.000003647
     58        6          -0.000010703   -0.000063274   -0.000179146
     59        1          -0.000068290    0.000110103   -0.000018450
     60        1          -0.000052739   -0.000069091    0.000140850
     61        1          -0.000008479    0.000022972   -0.000041516
     62        6          -0.000001162    0.000009684   -0.000004564
     63        1           0.000012309   -0.000005210   -0.000005065
     64        1           0.000012721    0.000001215   -0.000000507
     65        1          -0.000005579   -0.000007346    0.000000469
     66       30           0.000206112   -0.000692433    0.000879746
     67        6           0.000128035   -0.000017353   -0.000088442
     68        1           0.000052556   -0.000164448    0.000118133
     69        1           0.000072379    0.000043261    0.000018790
     70        6           0.000137776    0.000539985   -0.000197762
     71        1          -0.000171882   -0.000107140    0.000124930
     72        1           0.000006801   -0.000056473    0.000090200
     73        8           0.000380519   -0.000268001   -0.000041454
     74        6          -0.000386393    0.000293691   -0.000415778
     75        7           0.000205656   -0.000413459   -0.000393436
     76        1           0.000067865   -0.000159294    0.000110903
     77        1          -0.000352523    0.000111448    0.000025514
     78        6          -0.000138389    0.000228150   -0.000096312
     79        1          -0.000026679    0.000146095   -0.000007759
     80        1          -0.000027690    0.000027494    0.000202501
     81        1           0.000031171   -0.000270072    0.000091597
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001001112 RMS     0.000181584

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000822191 RMS     0.000124856
 Search for a local minimum.
 Step number  31 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31
 DE= -4.60D-05 DEPred=-3.61D-05 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 9.21D-02 DXNew= 2.1213D+00 2.7620D-01
 Trust test= 1.28D+00 RLast= 9.21D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00154   0.00192   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00247   0.00271   0.00326   0.00364   0.00431
     Eigenvalues ---    0.00492   0.00547   0.00596   0.00651   0.00745
     Eigenvalues ---    0.00879   0.00908   0.00988   0.01029   0.01171
     Eigenvalues ---    0.01283   0.01316   0.01373   0.01420   0.01456
     Eigenvalues ---    0.01587   0.01664   0.01756   0.01822   0.01838
     Eigenvalues ---    0.01907   0.01940   0.01959   0.02057   0.02128
     Eigenvalues ---    0.02195   0.02224   0.02270   0.02284   0.02432
     Eigenvalues ---    0.02740   0.02867   0.03086   0.03153   0.03316
     Eigenvalues ---    0.03394   0.03474   0.03566   0.03685   0.03855
     Eigenvalues ---    0.04030   0.04047   0.04143   0.04653   0.04723
     Eigenvalues ---    0.04871   0.05121   0.05173   0.05386   0.05399
     Eigenvalues ---    0.05408   0.05423   0.05430   0.05481   0.05492
     Eigenvalues ---    0.05502   0.05526   0.05538   0.05755   0.06024
     Eigenvalues ---    0.06241   0.06868   0.06908   0.07091   0.07213
     Eigenvalues ---    0.07491   0.07531   0.07758   0.07881   0.08193
     Eigenvalues ---    0.08330   0.08579   0.08918   0.09344   0.09389
     Eigenvalues ---    0.09411   0.09551   0.09728   0.09775   0.10131
     Eigenvalues ---    0.10162   0.10582   0.11004   0.12142   0.12288
     Eigenvalues ---    0.12505   0.12667   0.12844   0.12889   0.13187
     Eigenvalues ---    0.13289   0.13803   0.14306   0.14810   0.15080
     Eigenvalues ---    0.15638   0.15818   0.15822   0.15947   0.15964
     Eigenvalues ---    0.15984   0.15988   0.15992   0.15995   0.15996
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16002   0.16006   0.16016
     Eigenvalues ---    0.16019   0.16036   0.16058   0.16140   0.16166
     Eigenvalues ---    0.16237   0.16306   0.16702   0.17374   0.19129
     Eigenvalues ---    0.20098   0.20888   0.21207   0.21843   0.21975
     Eigenvalues ---    0.22144   0.22430   0.22476   0.22727   0.22862
     Eigenvalues ---    0.22907   0.23308   0.23497   0.23605   0.24315
     Eigenvalues ---    0.24742   0.25009   0.25060   0.25162   0.26919
     Eigenvalues ---    0.27728   0.27959   0.28094   0.28221   0.28268
     Eigenvalues ---    0.28464   0.28630   0.29461   0.29689   0.30709
     Eigenvalues ---    0.31492   0.31633   0.31825   0.32475   0.33582
     Eigenvalues ---    0.33631   0.33664   0.33672   0.33740   0.33753
     Eigenvalues ---    0.33771   0.33845   0.33902   0.33962   0.33989
     Eigenvalues ---    0.34032   0.34039   0.34051   0.34068   0.34094
     Eigenvalues ---    0.34106   0.34118   0.34164   0.34169   0.34254
     Eigenvalues ---    0.34287   0.34297   0.34301   0.34381   0.34718
     Eigenvalues ---    0.35028   0.35894   0.36283   0.36304   0.36330
     Eigenvalues ---    0.36353   0.37127   0.37193   0.37239   0.37266
     Eigenvalues ---    0.37318   0.37659   0.38213   0.39259   0.39735
     Eigenvalues ---    0.40188   0.42427   0.42651   0.45163   0.45250
     Eigenvalues ---    0.45473   0.45595   0.45606   0.45622   0.47727
     Eigenvalues ---    0.48592   0.48936   0.48959   0.49227   0.49576
     Eigenvalues ---    0.53580   0.54946   0.55447   0.56186   0.57238
     Eigenvalues ---    0.71528   0.72942   0.75138   0.785831000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-1.62739249D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52408   -0.16369   -0.38026   -0.08491    0.10477
 Iteration  1 RMS(Cart)=  0.01480115 RMS(Int)=  0.00006465
 Iteration  2 RMS(Cart)=  0.00016692 RMS(Int)=  0.00001206
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00001206
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00004   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00020   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00010   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00009   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91630   0.00011   0.00035  -0.00001   0.00034   2.91664
    R2        2.07410   0.00006  -0.00020   0.00016  -0.00003   2.07408
    R3        2.08034  -0.00012   0.00003  -0.00019  -0.00018   2.08017
    R4        2.07449  -0.00003  -0.00005  -0.00001  -0.00005   2.07444
    R5        2.91457  -0.00004  -0.00003  -0.00027  -0.00031   2.91426
    R6        2.07818  -0.00002   0.00000  -0.00006  -0.00005   2.07812
    R7        2.07246   0.00001  -0.00006   0.00003  -0.00002   2.07243
    R8        2.89110  -0.00009   0.00038  -0.00018   0.00020   2.89130
    R9        2.07507  -0.00002   0.00016   0.00006   0.00023   2.07530
   R10        2.08099  -0.00003  -0.00010  -0.00004  -0.00013   2.08086
   R11        2.40535  -0.00019  -0.00080  -0.00066  -0.00146   2.40390
   R12        2.52768   0.00022   0.00072   0.00083   0.00152   2.52921
   R13        4.25453   0.00011   0.01129   0.01062   0.02194   4.27647
   R14        2.50507  -0.00048  -0.00958  -0.00968  -0.01926   2.48581
   R15        2.91630   0.00006  -0.00031   0.00012  -0.00020   2.91610
   R16        2.07178  -0.00002   0.00000  -0.00003  -0.00002   2.07176
   R17        2.07057  -0.00001   0.00000   0.00001  -0.00001   2.07056
   R18        2.07314   0.00000  -0.00001  -0.00002  -0.00002   2.07312
   R19        2.84475   0.00005  -0.00023   0.00018  -0.00003   2.84471
   R20        2.07977  -0.00001   0.00002  -0.00003  -0.00001   2.07976
   R21        2.08008   0.00000   0.00000  -0.00003  -0.00002   2.08006
   R22        2.61810   0.00007  -0.00011   0.00017   0.00009   2.61819
   R23        2.65858  -0.00003  -0.00012  -0.00011  -0.00025   2.65833
   R24        2.65485  -0.00001  -0.00008  -0.00008  -0.00014   2.65471
   R25        2.03438   0.00001   0.00001   0.00000   0.00001   2.03439
   R26        2.59447   0.00001  -0.00008  -0.00005  -0.00015   2.59432
   R27        1.91275  -0.00001   0.00000   0.00001   0.00001   1.91276
   R28        2.53096  -0.00002   0.00018   0.00013   0.00032   2.53127
   R29        2.03632  -0.00001   0.00006  -0.00001   0.00005   2.03637
   R30        3.98006  -0.00007  -0.00084  -0.00061  -0.00143   3.97863
   R31        2.91537   0.00000   0.00022  -0.00004   0.00017   2.91554
   R32        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R33        2.07243   0.00000   0.00007   0.00003   0.00009   2.07252
   R34        2.07020  -0.00001  -0.00001   0.00000  -0.00001   2.07020
   R35        2.84513   0.00007   0.00008   0.00001   0.00008   2.84521
   R36        2.07965   0.00000   0.00000   0.00003   0.00003   2.07968
   R37        2.07991  -0.00004  -0.00001  -0.00008  -0.00008   2.07983
   R38        2.62036   0.00009  -0.00036  -0.00001  -0.00038   2.61998
   R39        2.65521   0.00013   0.00032   0.00030   0.00062   2.65583
   R40        2.65077   0.00005   0.00015   0.00014   0.00029   2.65106
   R41        2.03526  -0.00001   0.00011  -0.00002   0.00009   2.03535
   R42        2.59849   0.00002   0.00003  -0.00017  -0.00013   2.59836
   R43        1.91263   0.00002   0.00002   0.00003   0.00004   1.91267
   R44        2.52773   0.00006   0.00005   0.00004   0.00009   2.52782
   R45        2.03534   0.00009  -0.00022   0.00023   0.00001   2.03535
   R46        4.01643  -0.00001  -0.00248  -0.00284  -0.00533   4.01110
   R47        1.85910   0.00005  -0.00028  -0.00003  -0.00031   1.85879
   R48        2.12927   0.00078   0.00592   0.00654   0.01245   2.14173
   R49        3.83271   0.00017  -0.00057  -0.00021  -0.00078   3.83192
   R50        2.39767   0.00005  -0.00003   0.00006   0.00003   2.39771
   R51        2.58066  -0.00020   0.00015  -0.00033  -0.00018   2.58048
   R52        2.86512   0.00002   0.00002  -0.00004  -0.00002   2.86510
   R53        4.20501  -0.00011  -0.00112  -0.00188  -0.00299   4.20202
   R54        2.77112  -0.00001   0.00002  -0.00011  -0.00010   2.77102
   R55        1.91475   0.00000  -0.00001   0.00002   0.00001   1.91476
   R56        2.90045  -0.00017  -0.00005   0.00005  -0.00001   2.90044
   R57        2.07650  -0.00004  -0.00013  -0.00011  -0.00024   2.07626
   R58        2.06999  -0.00004   0.00006  -0.00005   0.00000   2.07000
   R59        2.41869   0.00008  -0.00049  -0.00048  -0.00097   2.41773
   R60        2.54954   0.00007   0.00065   0.00041   0.00105   2.55060
   R61        4.79820   0.00075   0.02129   0.02136   0.04265   4.84084
   R62        1.91638   0.00001   0.00002   0.00000   0.00003   1.91640
   R63        2.79128   0.00016  -0.00023  -0.00036  -0.00059   2.79069
   R64        2.06603   0.00013   0.00006   0.00025   0.00031   2.06634
   R65        2.07021  -0.00013   0.00002  -0.00012  -0.00010   2.07011
   R66        2.07374  -0.00002  -0.00008  -0.00012  -0.00020   2.07354
   R67        2.07209   0.00000  -0.00003   0.00000  -0.00002   2.07207
   R68        2.06827   0.00001   0.00003   0.00003   0.00007   2.06834
   R69        2.06880  -0.00001   0.00001  -0.00003  -0.00002   2.06878
   R70        4.03319   0.00036  -0.00113   0.00057  -0.00056   4.03263
   R71        2.08249  -0.00020   0.00095  -0.00017   0.00078   2.08326
   R72        2.07526  -0.00009   0.00019  -0.00004   0.00015   2.07541
   R73        2.92294  -0.00024  -0.00082   0.00059  -0.00023   2.92270
   R74        2.91876  -0.00026  -0.00016   0.00008  -0.00007   2.91868
   R75        2.07857   0.00017   0.00042   0.00027   0.00069   2.07926
   R76        2.07004   0.00008   0.00016   0.00010   0.00026   2.07030
   R77        2.87817  -0.00039   0.00022  -0.00074  -0.00052   2.87765
   R78        2.41108   0.00057   0.00066  -0.00002   0.00064   2.41172
   R79        2.56062  -0.00030  -0.00005  -0.00050  -0.00054   2.56008
   R80        1.90997  -0.00016   0.00014   0.00014   0.00028   1.91025
   R81        1.93487  -0.00009   0.00165   0.00013   0.00178   1.93665
   R82        2.07527  -0.00014   0.00059  -0.00011   0.00048   2.07575
   R83        2.07342  -0.00020   0.00018  -0.00005   0.00013   2.07355
   R84        2.07528  -0.00012   0.00025  -0.00013   0.00012   2.07540
    A1        1.92660   0.00006  -0.00039   0.00003  -0.00036   1.92624
    A2        1.93891   0.00002   0.00004   0.00005   0.00009   1.93900
    A3        1.93854  -0.00005   0.00005  -0.00004  -0.00001   1.93854
    A4        1.89875  -0.00007   0.00043  -0.00029   0.00016   1.89891
    A5        1.88234  -0.00001   0.00016  -0.00013   0.00002   1.88237
    A6        1.87686   0.00004  -0.00027   0.00038   0.00011   1.87697
    A7        1.97442  -0.00018   0.00018  -0.00076  -0.00060   1.97382
    A8        1.91154   0.00006  -0.00002   0.00010   0.00008   1.91163
    A9        1.90503   0.00007  -0.00015   0.00008  -0.00006   1.90497
   A10        1.90002   0.00008   0.00007   0.00051   0.00059   1.90060
   A11        1.89506   0.00001   0.00010  -0.00003   0.00008   1.89514
   A12        1.87517  -0.00003  -0.00021   0.00014  -0.00007   1.87510
   A13        1.98470  -0.00012   0.00038   0.00002   0.00041   1.98511
   A14        1.94423  -0.00002   0.00011  -0.00030  -0.00020   1.94403
   A15        1.91488   0.00009   0.00015   0.00098   0.00114   1.91602
   A16        1.89169   0.00006  -0.00012  -0.00053  -0.00065   1.89104
   A17        1.86529  -0.00001   0.00000  -0.00001  -0.00002   1.86527
   A18        1.85711   0.00001  -0.00059  -0.00017  -0.00076   1.85635
   A19        2.12384   0.00016   0.00064   0.00127   0.00196   2.12579
   A20        2.02261  -0.00017  -0.00029  -0.00123  -0.00154   2.02107
   A21        2.13655   0.00001  -0.00037   0.00005  -0.00035   2.13620
   A22        1.79977  -0.00003  -0.00104  -0.00210  -0.00317   1.79659
   A23        1.85820   0.00016   0.00106   0.00284   0.00386   1.86206
   A24        1.93878   0.00002  -0.00016   0.00005  -0.00011   1.93867
   A25        1.92286   0.00001  -0.00029   0.00023  -0.00005   1.92281
   A26        1.94081   0.00001   0.00012   0.00002   0.00014   1.94096
   A27        1.88592   0.00000  -0.00004   0.00013   0.00009   1.88601
   A28        1.89100  -0.00003   0.00030  -0.00015   0.00014   1.89114
   A29        1.88259  -0.00002   0.00008  -0.00029  -0.00021   1.88238
   A30        1.96671   0.00010  -0.00056   0.00022  -0.00031   1.96640
   A31        1.90245  -0.00001  -0.00010   0.00010   0.00000   1.90245
   A32        1.90987  -0.00004   0.00039  -0.00021   0.00017   1.91004
   A33        1.90695  -0.00004  -0.00020  -0.00016  -0.00038   1.90658
   A34        1.91611  -0.00001   0.00039   0.00021   0.00059   1.91670
   A35        1.85855   0.00000   0.00011  -0.00018  -0.00007   1.85848
   A36        2.30937   0.00010  -0.00047   0.00002  -0.00041   2.30896
   A37        2.14448  -0.00007   0.00031   0.00002   0.00029   2.14476
   A38        1.82906  -0.00004   0.00012  -0.00006   0.00006   1.82912
   A39        1.91379  -0.00002  -0.00006   0.00001  -0.00005   1.91374
   A40        2.26169  -0.00002   0.00078   0.00026   0.00103   2.26272
   A41        2.10749   0.00004  -0.00071  -0.00025  -0.00096   2.10653
   A42        1.90065   0.00006  -0.00001   0.00012   0.00011   1.90076
   A43        2.18915  -0.00006   0.00011  -0.00012  -0.00001   2.18914
   A44        2.19318   0.00000  -0.00009   0.00003  -0.00006   2.19312
   A45        1.91436  -0.00005  -0.00006  -0.00007  -0.00010   1.91426
   A46        2.18061   0.00000  -0.00003  -0.00003  -0.00008   2.18054
   A47        2.18791   0.00004   0.00011   0.00011   0.00020   2.18812
   A48        1.86689   0.00004   0.00001   0.00002   0.00000   1.86688
   A49        2.13617   0.00019   0.00001   0.00135   0.00135   2.13752
   A50        2.26083  -0.00025  -0.00143  -0.00285  -0.00439   2.25644
   A51        1.94089   0.00000   0.00008   0.00004   0.00013   1.94101
   A52        1.94100  -0.00001  -0.00011   0.00000  -0.00011   1.94089
   A53        1.92360   0.00001   0.00037  -0.00016   0.00021   1.92381
   A54        1.89048   0.00000  -0.00011   0.00008  -0.00002   1.89045
   A55        1.88166   0.00000   0.00004   0.00007   0.00010   1.88176
   A56        1.88418   0.00000  -0.00029  -0.00003  -0.00031   1.88387
   A57        1.96989   0.00004  -0.00032   0.00008  -0.00025   1.96964
   A58        1.90475  -0.00002  -0.00015   0.00011  -0.00005   1.90470
   A59        1.90582  -0.00001   0.00038  -0.00010   0.00029   1.90611
   A60        1.90949   0.00001  -0.00011   0.00014   0.00003   1.90953
   A61        1.91356  -0.00003   0.00024  -0.00025  -0.00001   1.91355
   A62        1.85689   0.00000  -0.00002   0.00001  -0.00001   1.85689
   A63        2.31469  -0.00010   0.00019  -0.00020  -0.00002   2.31467
   A64        2.14180   0.00004   0.00003  -0.00005  -0.00001   2.14179
   A65        1.82667   0.00006  -0.00023   0.00026   0.00003   1.82670
   A66        1.91752  -0.00007   0.00028  -0.00038  -0.00011   1.91741
   A67        2.24831   0.00006   0.00007   0.00034   0.00041   2.24871
   A68        2.11727   0.00000  -0.00034   0.00004  -0.00029   2.11698
   A69        1.89989  -0.00006   0.00017  -0.00013   0.00003   1.89992
   A70        2.18913   0.00005  -0.00006   0.00017   0.00011   2.18924
   A71        2.19400   0.00001  -0.00012  -0.00005  -0.00016   2.19384
   A72        1.91612   0.00003  -0.00013  -0.00004  -0.00018   1.91594
   A73        2.18360   0.00000   0.00046   0.00016   0.00061   2.18422
   A74        2.18314  -0.00003  -0.00038  -0.00006  -0.00044   2.18270
   A75        1.86457   0.00004  -0.00008   0.00029   0.00022   1.86479
   A76        2.16615  -0.00019  -0.00203  -0.00253  -0.00457   2.16158
   A77        2.24914   0.00015   0.00215   0.00235   0.00450   2.25365
   A78        1.76512  -0.00016  -0.00012   0.00061   0.00050   1.76562
   A79        2.04544  -0.00011  -0.00179  -0.00058  -0.00238   2.04306
   A80        2.03615   0.00046   0.00182   0.00492   0.00672   2.04287
   A81        2.03972   0.00024  -0.00291  -0.00166  -0.00460   2.03512
   A82        2.12822  -0.00004   0.00009   0.00010   0.00020   2.12842
   A83        2.11044   0.00003   0.00004   0.00004   0.00008   2.11052
   A84        2.04438   0.00001  -0.00014  -0.00013  -0.00027   2.04411
   A85        2.37736   0.00019   0.00246   0.00278   0.00526   2.38262
   A86        2.14828   0.00000   0.00040  -0.00006   0.00034   2.14861
   A87        2.06717  -0.00002  -0.00020  -0.00001  -0.00021   2.06697
   A88        2.06521   0.00003  -0.00018   0.00011  -0.00007   2.06514
   A89        1.99538  -0.00003   0.00024  -0.00022   0.00003   1.99541
   A90        1.90780   0.00000  -0.00020  -0.00005  -0.00026   1.90754
   A91        1.89657   0.00001   0.00005  -0.00017  -0.00011   1.89646
   A92        1.81717   0.00001  -0.00026  -0.00013  -0.00039   1.81678
   A93        1.94135  -0.00002  -0.00069  -0.00002  -0.00070   1.94065
   A94        1.90264   0.00003   0.00090   0.00064   0.00154   1.90417
   A95        2.10600   0.00005   0.00030   0.00073   0.00103   2.10702
   A96        2.02539   0.00002  -0.00013  -0.00051  -0.00064   2.02474
   A97        2.14995  -0.00007  -0.00006  -0.00036  -0.00042   2.14952
   A98        2.01568  -0.00017  -0.00197  -0.00272  -0.00470   2.01098
   A99        2.06138   0.00006   0.00052  -0.00005   0.00045   2.06183
   A100       2.15856   0.00002  -0.00082  -0.00025  -0.00108   2.15748
   A101       2.04738  -0.00008  -0.00027  -0.00039  -0.00067   2.04671
   A102       1.89573   0.00000   0.00051   0.00029   0.00080   1.89653
   A103       1.91676  -0.00007  -0.00034  -0.00020  -0.00054   1.91622
   A104       1.90538   0.00006   0.00050  -0.00036   0.00014   1.90552
   A105       1.89495   0.00006  -0.00064   0.00005  -0.00060   1.89436
   A106       1.91710  -0.00002  -0.00047   0.00057   0.00011   1.91721
   A107       1.93353  -0.00003   0.00044  -0.00034   0.00010   1.93363
   A108       1.90220   0.00002   0.00014   0.00012   0.00026   1.90246
   A109       1.90612   0.00001  -0.00003   0.00005   0.00002   1.90614
   A110       1.97688  -0.00001   0.00013  -0.00014  -0.00001   1.97687
   A111       1.87477  -0.00001  -0.00012  -0.00003  -0.00015   1.87462
   A112       1.89336   0.00000  -0.00010   0.00010   0.00000   1.89336
   A113       1.90778  -0.00001  -0.00003  -0.00010  -0.00013   1.90765
   A114       1.80893   0.00007   0.00285   0.00106   0.00391   1.81283
   A115       1.68603  -0.00027   0.00339   0.00112   0.00454   1.69058
   A116       1.58230   0.00002   0.00307   0.00206   0.00511   1.58741
   A117       1.61444   0.00003  -0.00071   0.00183   0.00114   1.61558
   A118       1.50945  -0.00003   0.00250   0.00117   0.00364   1.51309
   A119       1.45126   0.00001  -0.00282  -0.00094  -0.00376   1.44750
   A120       1.51903  -0.00011  -0.00057  -0.00032  -0.00090   1.51813
   A121       1.65631  -0.00001  -0.00321  -0.00146  -0.00468   1.65163
   A122       1.34129   0.00020  -0.00337  -0.00113  -0.00451   1.33678
   A123       1.58127   0.00015   0.00010  -0.00090  -0.00082   1.58045
   A124       1.47099  -0.00019  -0.00301  -0.00317  -0.00617   1.46482
   A125       1.62804   0.00016   0.00034  -0.00090  -0.00058   1.62746
   A126       1.83695  -0.00002   0.00016  -0.00007   0.00009   1.83705
   A127       1.93340  -0.00004  -0.00086  -0.00058  -0.00145   1.93196
   A128       1.92111   0.00011   0.00028   0.00010   0.00039   1.92150
   A129       1.87527   0.00012   0.00000  -0.00004  -0.00004   1.87523
   A130       1.90480  -0.00001   0.00001  -0.00022  -0.00021   1.90459
   A131       1.98555  -0.00016   0.00039   0.00074   0.00114   1.98669
   A132       1.91844   0.00018  -0.00047   0.00005  -0.00042   1.91802
   A133       1.92210   0.00012   0.00076   0.00039   0.00115   1.92325
   A134       2.04312  -0.00043   0.00098  -0.00070   0.00028   2.04340
   A135       1.85907  -0.00012  -0.00191   0.00023  -0.00169   1.85739
   A136       1.85180   0.00015   0.00006   0.00057   0.00063   1.85242
   A137       1.85952   0.00012   0.00028  -0.00046  -0.00018   1.85934
   A138       2.38221   0.00082   0.00073  -0.00088  -0.00015   2.38205
   A139       2.08936  -0.00007  -0.00129   0.00051  -0.00078   2.08858
   A140       2.08206  -0.00060   0.00110  -0.00080   0.00029   2.08236
   A141       2.11141   0.00068   0.00018   0.00033   0.00051   2.11192
   A142       2.10344  -0.00018  -0.00023  -0.00007  -0.00030   2.10314
   A143       2.07796   0.00012   0.00117   0.00004   0.00120   2.07916
   A144       2.08438   0.00001  -0.00031  -0.00057  -0.00088   2.08350
   A145       1.93221  -0.00008   0.00059  -0.00017   0.00042   1.93263
   A146       1.93475  -0.00006  -0.00013  -0.00005  -0.00018   1.93457
   A147       1.94807   0.00020  -0.00060   0.00090   0.00030   1.94836
   A148       1.88034   0.00005  -0.00041  -0.00011  -0.00051   1.87983
   A149       1.88344  -0.00013  -0.00021  -0.00071  -0.00092   1.88253
   A150       1.88254   0.00001   0.00076   0.00010   0.00086   1.88340
   A151       2.95624  -0.00023   0.00375   0.00001   0.00377   2.96001
   A152       3.26018   0.00008   0.00003   0.00012   0.00015   3.26033
   A153       3.49496  -0.00021   0.00624   0.00219   0.00845   3.50341
   A154       3.19674   0.00005   0.00236   0.00389   0.00625   3.20299
   A155       3.12945   0.00004  -0.00101   0.00039  -0.00063   3.12883
   A156       3.23794   0.00017  -0.00042   0.00095   0.00054   3.23849
   A157       3.16869  -0.00004   0.00048   0.00050   0.00100   3.16969
   A158       3.24463   0.00013  -0.00264  -0.00185  -0.00448   3.24015
    D1        1.07045  -0.00003  -0.00287  -0.00012  -0.00298   1.06747
    D2       -3.08990  -0.00001  -0.00267   0.00009  -0.00257  -3.09247
    D3       -1.04140   0.00003  -0.00301   0.00036  -0.00264  -1.04405
    D4       -1.03743   0.00000  -0.00317   0.00018  -0.00300  -1.04043
    D5        1.08541   0.00002  -0.00297   0.00039  -0.00259   1.08282
    D6        3.13390   0.00006  -0.00332   0.00066  -0.00266   3.13124
    D7       -3.12569  -0.00004  -0.00289  -0.00030  -0.00319  -3.12888
    D8       -1.00285  -0.00002  -0.00269  -0.00009  -0.00278  -1.00563
    D9        1.04564   0.00002  -0.00304   0.00018  -0.00285   1.04279
   D10       -1.18724   0.00003  -0.00780   0.00094  -0.00687  -1.19411
   D11        0.95652   0.00000  -0.00759   0.00002  -0.00758   0.94894
   D12        3.00826   0.00006  -0.00815   0.00024  -0.00792   3.00034
   D13        2.96664   0.00002  -0.00795   0.00095  -0.00700   2.95964
   D14       -1.17279  -0.00001  -0.00774   0.00003  -0.00771  -1.18049
   D15        0.87895   0.00005  -0.00830   0.00026  -0.00805   0.87091
   D16        0.93024   0.00001  -0.00779   0.00052  -0.00728   0.92297
   D17        3.07401  -0.00002  -0.00758  -0.00040  -0.00799   3.06602
   D18       -1.15744   0.00004  -0.00815  -0.00017  -0.00833  -1.16577
   D19       -0.44921   0.00003   0.00870   0.00080   0.00948  -0.43973
   D20        2.71297  -0.00016   0.00935  -0.00428   0.00505   2.71803
   D21       -2.62154   0.00010   0.00838   0.00157   0.00994  -2.61159
   D22        0.54065  -0.00009   0.00903  -0.00350   0.00552   0.54616
   D23        1.66640   0.00006   0.00912   0.00203   0.01115   1.67755
   D24       -1.45460  -0.00013   0.00977  -0.00304   0.00672  -1.44788
   D25       -3.08452  -0.00013  -0.00821  -0.00686  -0.01506  -3.09957
   D26        0.03513   0.00007  -0.00890  -0.00147  -0.01035   0.02479
   D27        3.12771   0.00017   0.00746   0.00750   0.01498  -3.14050
   D28        0.00687  -0.00002   0.00810   0.00237   0.01049   0.01736
   D29       -0.14686  -0.00015   0.00629  -0.00102   0.00527  -0.14159
   D30       -0.11228  -0.00005  -0.00301  -0.00276  -0.00578  -0.11806
   D31        2.07720  -0.00012  -0.00346  -0.00017  -0.00363   2.07357
   D32       -1.03897   0.00002  -0.00136   0.00109  -0.00026  -1.03923
   D33        1.08110   0.00002  -0.00206   0.00110  -0.00094   1.08016
   D34        3.10720   0.00000  -0.00176   0.00083  -0.00093   3.10627
   D35       -3.12820   0.00000  -0.00102   0.00075  -0.00026  -3.12846
   D36       -1.00812   0.00000  -0.00172   0.00076  -0.00095  -1.00907
   D37        1.01798  -0.00002  -0.00142   0.00049  -0.00094   1.01704
   D38        1.06862   0.00001  -0.00100   0.00095  -0.00006   1.06856
   D39       -3.09449   0.00001  -0.00170   0.00096  -0.00074  -3.09524
   D40       -1.06839  -0.00001  -0.00141   0.00068  -0.00073  -1.06912
   D41       -0.03866  -0.00005  -0.00232  -0.00619  -0.00851  -0.04718
   D42        3.07339  -0.00006  -0.00470  -0.00718  -0.01187   3.06152
   D43       -2.15618  -0.00006  -0.00168  -0.00636  -0.00804  -2.16422
   D44        0.95588  -0.00008  -0.00406  -0.00734  -0.01140   0.94448
   D45        2.09484  -0.00004  -0.00192  -0.00616  -0.00808   2.08676
   D46       -1.07629  -0.00005  -0.00430  -0.00714  -0.01144  -1.08773
   D47        3.10967   0.00000  -0.00239   0.00104  -0.00135   3.10832
   D48       -0.00924   0.00004  -0.00272   0.00022  -0.00249  -0.01173
   D49       -0.00626   0.00001  -0.00033   0.00189   0.00157  -0.00470
   D50       -3.12517   0.00005  -0.00066   0.00107   0.00043  -3.12474
   D51       -3.11129  -0.00001   0.00209  -0.00069   0.00140  -3.10988
   D52        0.00944   0.00000   0.00230   0.00082   0.00313   0.01257
   D53        0.00772  -0.00001   0.00027  -0.00144  -0.00118   0.00654
   D54        3.12845   0.00000   0.00048   0.00008   0.00055   3.12900
   D55        0.00255   0.00000   0.00028  -0.00167  -0.00140   0.00115
   D56       -2.94753   0.00009   0.00755   0.00595   0.01354  -2.93399
   D57        3.12380  -0.00005   0.00059  -0.00093  -0.00035   3.12345
   D58        0.17372   0.00005   0.00787   0.00669   0.01459   0.18831
   D59       -0.00649   0.00001  -0.00011   0.00045   0.00035  -0.00614
   D60        3.10998   0.00000   0.00040   0.00101   0.00142   3.11139
   D61       -3.12716   0.00000  -0.00032  -0.00106  -0.00138  -3.12854
   D62       -0.01069   0.00000   0.00018  -0.00051  -0.00032  -0.01101
   D63        0.00245   0.00000  -0.00010   0.00073   0.00063   0.00308
   D64        2.93410  -0.00004  -0.00785  -0.00696  -0.01477   2.91932
   D65       -3.11389   0.00000  -0.00060   0.00017  -0.00044  -3.11433
   D66       -0.18224  -0.00003  -0.00836  -0.00752  -0.01584  -0.19808
   D67       -1.97029  -0.00005   0.00480   0.00136   0.00618  -1.96411
   D68        1.14420  -0.00001   0.00433   0.00087   0.00518   1.14939
   D69        2.80243  -0.00003   0.00151  -0.00034   0.00119   2.80362
   D70       -0.44220  -0.00015   0.00415   0.00151   0.00567  -0.43653
   D71        1.40962   0.00001   0.01364   0.01034   0.02398   1.43360
   D72       -1.75907   0.00005   0.01316   0.00984   0.02298  -1.73609
   D73       -0.10084   0.00004   0.01035   0.00864   0.01898  -0.08186
   D74        2.93771  -0.00009   0.01299   0.01048   0.02346   2.96117
   D75       -1.05903   0.00002  -0.00035   0.00075   0.00039  -1.05863
   D76        3.09712  -0.00001   0.00011   0.00044   0.00055   3.09767
   D77        1.07397   0.00000   0.00001   0.00042   0.00042   1.07439
   D78        1.04946   0.00002  -0.00051   0.00089   0.00038   1.04983
   D79       -1.07759  -0.00001  -0.00004   0.00057   0.00053  -1.07705
   D80       -3.10074   0.00000  -0.00015   0.00055   0.00041  -3.10033
   D81        3.13843   0.00002  -0.00070   0.00075   0.00005   3.13847
   D82        1.01138  -0.00001  -0.00023   0.00043   0.00021   1.01159
   D83       -1.01177   0.00000  -0.00034   0.00041   0.00008  -1.01169
   D84        0.06058   0.00002  -0.00563  -0.00256  -0.00819   0.05239
   D85       -3.07266  -0.00002  -0.00312  -0.00583  -0.00894  -3.08160
   D86        2.18495   0.00004  -0.00612  -0.00227  -0.00839   2.17655
   D87       -0.94829  -0.00001  -0.00361  -0.00554  -0.00915  -0.95744
   D88       -2.06806   0.00003  -0.00607  -0.00231  -0.00838  -2.07645
   D89        1.08188  -0.00002  -0.00356  -0.00558  -0.00914   1.07275
   D90       -3.13369   0.00003   0.00204   0.00033   0.00239  -3.13130
   D91       -0.00608  -0.00001   0.00263   0.00012   0.00274  -0.00334
   D92        0.00064   0.00007  -0.00014   0.00318   0.00304   0.00368
   D93        3.12824   0.00004   0.00044   0.00296   0.00340   3.13164
   D94        3.13349  -0.00004  -0.00139  -0.00089  -0.00228   3.13121
   D95        0.01034  -0.00002  -0.00079  -0.00021  -0.00101   0.00933
   D96       -0.00175  -0.00008   0.00052  -0.00337  -0.00285  -0.00460
   D97       -3.12490  -0.00005   0.00112  -0.00270  -0.00158  -3.12648
   D98        0.00072  -0.00004  -0.00030  -0.00183  -0.00213  -0.00142
   D99        3.06158  -0.00003   0.00038  -0.00042  -0.00006   3.06152
   D100      -3.12812  -0.00001  -0.00083  -0.00164  -0.00246  -3.13058
   D101      -0.06726   0.00000  -0.00016  -0.00023  -0.00039  -0.06765
   D102       0.00230   0.00005  -0.00074   0.00239   0.00166   0.00395
   D103      -3.11322   0.00000   0.00149   0.00023   0.00172  -3.11151
   D104       3.12538   0.00003  -0.00134   0.00172   0.00038   3.12577
   D105       0.00986  -0.00002   0.00089  -0.00044   0.00044   0.01031
   D106      -0.00184  -0.00001   0.00063  -0.00036   0.00027  -0.00157
   D107      -3.05757   0.00000   0.00019  -0.00156  -0.00137  -3.05894
   D108       3.11369   0.00004  -0.00158   0.00180   0.00023   3.11392
   D109       0.05796   0.00006  -0.00202   0.00061  -0.00141   0.05654
   D110       0.33592   0.00004  -0.00077  -0.00503  -0.00578   0.33014
   D111       1.90367   0.00005   0.00281  -0.00269   0.00014   1.90381
   D112      -2.90202  -0.00013  -0.00035  -0.00598  -0.00633  -2.90835
   D113      -1.26726   0.00004   0.00022  -0.00679  -0.00657  -1.27383
   D114      -2.90497   0.00004  -0.00011  -0.00347  -0.00358  -2.90855
   D115      -1.33722   0.00005   0.00346  -0.00113   0.00234  -1.33487
   D116       0.14027  -0.00013   0.00030  -0.00442  -0.00412   0.13615
   D117       1.77503   0.00004   0.00087  -0.00523  -0.00437   1.77067
   D118       0.13373   0.00009  -0.00137   0.00150   0.00014   0.13387
   D119      -2.09984  -0.00031  -0.00247  -0.00500  -0.00744  -2.10729
   D120      -0.12799   0.00010   0.00157   0.00578   0.00731  -0.12068
   D121      -1.72033   0.00010  -0.00147   0.00377   0.00232  -1.71802
   D122       3.11509   0.00027   0.00125   0.00682   0.00805   3.12314
   D123       1.48796   0.00014   0.00092   0.00754   0.00843   1.49639
   D124      -2.22347   0.00001   0.00170   0.00107   0.00273  -2.22074
   D125       2.46737   0.00002  -0.00135  -0.00094  -0.00226   2.46511
   D126       1.01961   0.00019   0.00137   0.00211   0.00347   1.02308
   D127      -0.60752   0.00005   0.00105   0.00283   0.00385  -0.60367
   D128       0.84052   0.00008   0.00337   0.00330   0.00668   0.84721
   D129      -2.31998   0.00005   0.00274   0.00422   0.00697  -2.31301
   D130       0.11887  -0.00005  -0.00090  -0.00059  -0.00148   0.11739
   D131      -3.10048  -0.00005  -0.00073   0.00019  -0.00053  -3.10102
   D132      -3.00449  -0.00002  -0.00029  -0.00148  -0.00176  -3.00625
   D133       0.05934  -0.00002  -0.00012  -0.00070  -0.00082   0.05852
   D134      -1.15470   0.00002   0.00199   0.00114   0.00313  -1.15156
   D135       0.88860   0.00002   0.00191   0.00120   0.00312   0.89172
   D136       3.01916   0.00002   0.00194   0.00102   0.00296   3.02212
   D137       1.96886  -0.00001   0.00140   0.00202   0.00342   1.97228
   D138      -2.27102  -0.00001   0.00131   0.00208   0.00340  -2.26762
   D139      -0.14047  -0.00001   0.00134   0.00190   0.00324  -0.13723
   D140       3.08452   0.00012  -0.00288  -0.00221  -0.00509   3.07943
   D141       1.27585   0.00005  -0.00553  -0.00315  -0.00870   1.26715
   D142      -1.51121  -0.00016   0.00074  -0.00093  -0.00020  -1.51141
   D143      -0.18077   0.00002  -0.00263  -0.00225  -0.00486  -0.18563
   D144      -0.06497   0.00014  -0.00035  -0.00366  -0.00399  -0.06896
   D145      -1.54222  -0.00004  -0.00008  -0.00038  -0.00046  -1.54267
   D146       0.48642  -0.00004  -0.00039  -0.00071  -0.00110   0.48531
   D147       2.56098   0.00000   0.00060  -0.00007   0.00054   2.56151
   D148       1.67705  -0.00004  -0.00025  -0.00115  -0.00140   1.67566
   D149      -2.57750  -0.00004  -0.00056  -0.00148  -0.00204  -2.57954
   D150      -0.50294   0.00000   0.00043  -0.00084  -0.00040  -0.50334
   D151       0.79613  -0.00001  -0.00299  -0.00289  -0.00588   0.79026
   D152      -2.40886  -0.00002  -0.00111  -0.00544  -0.00656  -2.41542
   D153      -1.28432   0.00000  -0.00270  -0.00262  -0.00532  -1.28964
   D154       1.79387  -0.00001  -0.00082  -0.00517  -0.00599   1.78788
   D155       2.95222  -0.00003  -0.00328  -0.00329  -0.00657   2.94566
   D156      -0.25277  -0.00005  -0.00140  -0.00584  -0.00725  -0.26002
   D157       0.79340   0.00003   0.00139   0.00159   0.00297   0.79637
   D158      -2.28012   0.00004  -0.00062   0.00433   0.00370  -2.27642
   D159       0.01701  -0.00002  -0.00244  -0.00334  -0.00578   0.01124
   D160      -2.92870   0.00001   0.00110   0.00093   0.00204  -2.92666
   D161       3.09344  -0.00003  -0.00050  -0.00592  -0.00642   3.08703
   D162       0.14773   0.00000   0.00305  -0.00165   0.00140   0.14913
   D163      -2.59709  -0.00003  -0.00307  -0.00180  -0.00490  -2.60199
   D164       0.60623  -0.00004  -0.00212  -0.00075  -0.00285   0.60338
   D165      -1.07634  -0.00005   0.00005  -0.00016  -0.00013  -1.07647
   D166       2.17442   0.00009  -0.00228  -0.00153  -0.00382   2.17059
   D167      -2.99632   0.00002   0.00493   0.00642   0.01134  -2.98497
   D168      -0.92635   0.00005   0.00425   0.00653   0.01078  -0.91557
   D169       1.19673   0.00000   0.00490   0.00576   0.01066   1.20739
   D170       0.33970   0.00003   0.00836   0.01062   0.01898   0.35868
   D171       2.40966   0.00007   0.00769   0.01073   0.01842   2.42808
   D172      -1.75044   0.00002   0.00834   0.00996   0.01830  -1.73214
   D173       3.13056  -0.00004   0.00244  -0.00127   0.00117   3.13173
   D174      -1.34547   0.00002   0.00530  -0.00029   0.00501  -1.34047
   D175       1.44395   0.00023  -0.00095  -0.00238  -0.00336   1.44059
   D176       0.10244   0.00002   0.00242  -0.00121   0.00121   0.10365
   D177       1.06941   0.00004  -0.00269   0.00426   0.00158   1.07099
   D178       3.11244   0.00007  -0.00484   0.00480  -0.00004   3.11239
   D179      -1.04397   0.00001  -0.00310   0.00398   0.00088  -1.04309
   D180      -0.92834   0.00001  -0.00243   0.00467   0.00224  -0.92610
   D181       1.11468   0.00005  -0.00459   0.00520   0.00061   1.11530
   D182      -3.04172  -0.00002  -0.00285   0.00439   0.00154  -3.04018
   D183      -3.03878   0.00004  -0.00268   0.00450   0.00182  -3.03696
   D184      -0.99576   0.00007  -0.00484   0.00504   0.00019  -0.99556
   D185       1.13102   0.00001  -0.00310   0.00422   0.00112   1.13214
   D186      -3.08597  -0.00002   0.00415   0.00324   0.00739  -3.07858
   D187      -1.00022  -0.00005   0.00394   0.00296   0.00690  -0.99332
   D188       1.09879   0.00007   0.00441   0.00366   0.00807   1.10686
   D189      -1.07820   0.00002   0.00451   0.00309   0.00760  -1.07060
   D190       1.00755   0.00000   0.00430   0.00281   0.00711   1.01466
   D191       3.10656   0.00011   0.00477   0.00351   0.00828   3.11484
   D192       1.01564   0.00006   0.00477   0.00338   0.00814   1.02378
   D193       3.10139   0.00004   0.00456   0.00310   0.00765   3.10904
   D194      -1.08279   0.00015   0.00503   0.00379   0.00882  -1.07397
   D195      -2.61835   0.00011  -0.00508  -0.00725  -0.01233  -2.63068
   D196       0.55173   0.00002  -0.00494  -0.00855  -0.01349   0.53824
   D197       1.51687   0.00005  -0.00518  -0.00729  -0.01246   1.50441
   D198      -1.59623  -0.00004  -0.00504  -0.00859  -0.01363  -1.60986
   D199      -0.45935   0.00006  -0.00316  -0.00759  -0.01075  -0.47011
   D200       2.71073  -0.00003  -0.00302  -0.00890  -0.01192   2.69881
   D201      -3.04642   0.00012  -0.00508  -0.00181  -0.00689  -3.05332
   D202       0.06619   0.00019  -0.00521  -0.00050  -0.00571   0.06048
   D203       0.03911  -0.00001   0.00069   0.00151   0.00220   0.04131
   D204       2.98019  -0.00026   0.00419  -0.00195   0.00224   2.98243
   D205      -3.07362  -0.00010   0.00085   0.00019   0.00104  -3.07258
   D206      -0.13254  -0.00034   0.00436  -0.00328   0.00108  -0.13146
         Item               Value     Threshold  Converged?
 Maximum Force            0.000822     0.000450     NO 
 RMS     Force            0.000126     0.000300     YES
 Maximum Displacement     0.092205     0.001800     NO 
 RMS     Displacement     0.014826     0.001200     NO 
 Predicted change in Energy=-3.947916D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.592113   -1.263134    0.843731
      2          6           0        6.093363   -0.041561    0.044573
      3          6           0        5.161148    1.181405    0.161145
      4          6           0        3.808121    0.992390   -0.527707
      5          8           0        3.655729    0.179360   -1.494125
      6          8           0        2.806686    1.748352   -0.061913
      7          6           0        2.483674   -4.793494   -1.912584
      8          6           0        1.260102   -4.683646   -2.846427
      9          6           0        0.383573   -3.504724   -2.517887
     10          6           0        0.445786   -2.546240   -1.519384
     11          7           0       -0.736534   -3.147025   -3.290090
     12          6           0       -1.298695   -2.012507   -2.759450
     13          7           0       -0.603275   -1.626134   -1.681794
     14          6           0       -4.526516   -3.558559    2.297885
     15          6           0       -4.826162   -2.086846    2.650894
     16          6           0       -3.916965   -1.118668    1.941755
     17          6           0       -2.910622   -1.290784    1.003750
     18          7           0       -3.961539    0.268132    2.165276
     19          6           0       -3.006170    0.875052    1.384553
     20          7           0       -2.354117   -0.047477    0.668237
     21          1           0        4.612248   -1.587691    0.470702
     22          1           0        5.503179   -1.026380    1.915062
     23          1           0        6.285516   -2.108779    0.748205
     24          1           0        7.096670    0.240678    0.395353
     25          1           0        6.180226   -0.315173   -1.013872
     26          1           0        4.980316    1.448449    1.210921
     27          1           0        5.637071    2.058454   -0.304472
     28          1           0        3.108559   -3.894788   -1.974104
     29          1           0        3.098779   -5.654943   -2.195596
     30          1           0        2.175216   -4.928971   -0.868547
     31          1           0        1.609658   -4.596991   -3.886394
     32          1           0        0.672353   -5.612651   -2.790886
     33          1           0        1.157545   -2.432628   -0.719727
     34          1           0       -1.062478   -3.637451   -4.113359
     35          1           0       -2.155175   -1.500113   -3.165793
     36          1           0       -4.656938   -3.743738    1.224601
     37          1           0       -3.500364   -3.831359    2.572486
     38          1           0       -5.208632   -4.224087    2.838176
     39          1           0       -4.729255   -1.949893    3.738548
     40          1           0       -5.874012   -1.860707    2.401515
     41          1           0       -2.546528   -2.203828    0.563465
     42          1           0       -4.583630    0.738884    2.810122
     43          1           0       -2.796121    1.931344    1.370748
     44          8           0        0.946845    1.041840   -1.472281
     45          1           0        1.486973    0.475804   -2.068430
     46          1           0        1.741834    1.443800   -0.771631
     47          6           0       -2.775483    2.107560   -2.239637
     48          8           0       -2.116727    1.031695   -2.103849
     49          7           0       -2.191976    3.334425   -2.101825
     50          6           0       -0.747436    3.519632   -1.930881
     51          6           0       -0.272867    3.477765   -0.471842
     52          8           0       -0.693571    2.570899    0.326581
     53          7           0        0.654980    4.394462   -0.124707
     54          1           0       -0.215401    2.685842   -2.409310
     55          1           0       -0.454497    4.457145   -2.415798
     56          1           0       -2.775635    4.158377   -2.186167
     57          1           0        0.968707    5.049144   -0.832802
     58          6           0        1.417824    4.347559    1.138905
     59          1           0        1.977533    5.280947    1.244590
     60          1           0        0.728291    4.257180    1.985310
     61          1           0        2.111917    3.498219    1.109621
     62          6           0       -4.250758    2.079131   -2.588138
     63          1           0       -4.371388    1.667349   -3.597186
     64          1           0       -4.771365    1.409190   -1.896677
     65          1           0       -4.721344    3.067120   -2.557957
     66         30           0       -0.686455    0.191707   -0.622904
     67          6           0        1.914488   -0.778807    4.426651
     68          1           0        2.193908    0.258178    4.675456
     69          1           0        2.712895   -1.402769    4.850206
     70          6           0        1.921006   -0.994093    2.895094
     71          1           0        2.931409   -0.818256    2.496575
     72          1           0        1.671384   -2.034223    2.658328
     73          8           0        0.512643   -0.570277    0.969391
     74          6           0        0.982931   -0.124474    2.068865
     75          7           0        0.686126    1.125388    2.499047
     76          1           0        1.109606    1.492517    3.340306
     77          1           0        0.172057    1.757847    1.877751
     78          6           0        0.574539   -1.143990    5.102415
     79          1           0        0.317908   -2.195303    4.914134
     80          1           0        0.634591   -1.004588    6.189140
     81          1           0       -0.250393   -0.523513    4.727374
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940240      0.0766550      0.0704866
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4804.7356712578 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33067 LenP2D=  119030.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.003940    0.000184    0.000700 Ang=   0.46 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98519323     A.U. after   10 cycles
            NFock= 10  Conv=0.81D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33067 LenP2D=  119030.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000084226   -0.000060482   -0.000001865
      3        6           0.000165947    0.000242768   -0.000190307
      4        6          -0.000360284   -0.000202338    0.000261240
      5        8          -0.000119354   -0.000045374   -0.000113497
      6        8           0.000304156   -0.000151615    0.000205018
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000077068    0.000008458    0.000042062
      9        6          -0.000248105    0.000146730    0.000125184
     10        6           0.000320710   -0.000079161   -0.000214195
     11        7          -0.000000278    0.000029778   -0.000042489
     12        6           0.000129182    0.000052544   -0.000067225
     13        7          -0.000090688    0.000096725    0.000137518
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000027275   -0.000102822    0.000063646
     16        6           0.000217824    0.000252593   -0.000069536
     17        6          -0.000180547   -0.000172734    0.000131014
     18        7          -0.000092178   -0.000061347   -0.000181987
     19        6          -0.000134252   -0.000196293   -0.000031225
     20        7           0.000310295    0.000088832    0.000158342
     21        1           0.000085745   -0.000074270   -0.000025073
     22        1           0.000082569    0.000014566    0.000076530
     23        1           0.000019972    0.000025719    0.000039745
     24        1           0.000026662   -0.000011912   -0.000015478
     25        1           0.000002688    0.000060827    0.000025412
     26        1          -0.000027780   -0.000021759    0.000072414
     27        1          -0.000010980   -0.000026918    0.000124808
     28        1           0.000019263   -0.000013357   -0.000048419
     29        1           0.000009315   -0.000006569   -0.000030125
     30        1          -0.000016320   -0.000001904   -0.000010986
     31        1           0.000060330   -0.000047033    0.000015614
     32        1          -0.000009566   -0.000007674   -0.000064302
     33        1          -0.000121694   -0.000015567    0.000081681
     34        1          -0.000026965   -0.000013070   -0.000001190
     35        1          -0.000031609    0.000005254    0.000011304
     36        1           0.000007722    0.000011986   -0.000007631
     37        1           0.000015408    0.000008761   -0.000000013
     38        1           0.000011208    0.000018591   -0.000000152
     39        1           0.000016737   -0.000000350    0.000014304
     40        1          -0.000014209   -0.000021388    0.000014892
     41        1          -0.000027678    0.000028563   -0.000071226
     42        1           0.000005770    0.000007697    0.000006014
     43        1           0.000053963    0.000134934    0.000079604
     44        8           0.000368908   -0.000507310   -0.000043256
     45        1           0.000212078    0.000247723    0.000183611
     46        1          -0.000726280    0.000260407   -0.000503009
     47        6          -0.000067472    0.000314402   -0.000146025
     48        8           0.000005780   -0.000170803   -0.000119657
     49        7           0.000018617   -0.000241353    0.000121155
     50        6          -0.000026899    0.000007033   -0.000208619
     51        6          -0.000094273    0.000172294    0.000167231
     52        8           0.000370651    0.000466117   -0.000456400
     53        7           0.000155704   -0.000134197    0.000291072
     54        1          -0.000048969   -0.000057668    0.000021301
     55        1           0.000014915   -0.000048944    0.000044171
     56        1           0.000020387   -0.000015241   -0.000022296
     57        1          -0.000010933    0.000017594   -0.000001307
     58        6          -0.000087276    0.000169064   -0.000392051
     59        1          -0.000001204    0.000090081    0.000051253
     60        1          -0.000063894   -0.000102676    0.000164898
     61        1           0.000014602   -0.000071919   -0.000094492
     62        6           0.000051631   -0.000021777    0.000013888
     63        1          -0.000004163   -0.000006152   -0.000004392
     64        1           0.000004538    0.000003943   -0.000001944
     65        1          -0.000006259   -0.000006769   -0.000004425
     66       30          -0.000238195   -0.000165335    0.000936235
     67        6          -0.000033717    0.000163804   -0.000141917
     68        1           0.000089767   -0.000420975    0.000120163
     69        1           0.000104551    0.000115866   -0.000006788
     70        6          -0.000203354    0.000364486   -0.000106521
     71        1           0.000045637   -0.000055664    0.000053271
     72        1           0.000083688   -0.000054169   -0.000033020
     73        8           0.000273853   -0.000264551   -0.000345257
     74        6          -0.000197149    0.000216078   -0.000081219
     75        7           0.000501128    0.000215810   -0.000107133
     76        1           0.000151162   -0.000160133    0.000212340
     77        1          -0.000670122   -0.000315974   -0.000259981
     78        6           0.000000356   -0.000013291    0.000014781
     79        1          -0.000129956    0.000305012   -0.000020709
     80        1           0.000013245    0.000059152    0.000254711
     81        1          -0.000032750   -0.000251647   -0.000029456
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000936235 RMS     0.000172321

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000695481 RMS     0.000116973
 Search for a local minimum.
 Step number  32 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32
 DE= -5.51D-05 DEPred=-3.95D-05 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 1.16D-01 DXNew= 2.1213D+00 3.4886D-01
 Trust test= 1.40D+00 RLast= 1.16D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1
 ITU=  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00155   0.00194   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00242   0.00273   0.00290   0.00363   0.00438
     Eigenvalues ---    0.00496   0.00543   0.00552   0.00656   0.00742
     Eigenvalues ---    0.00869   0.00927   0.00976   0.01022   0.01124
     Eigenvalues ---    0.01278   0.01317   0.01380   0.01438   0.01454
     Eigenvalues ---    0.01586   0.01632   0.01748   0.01830   0.01855
     Eigenvalues ---    0.01908   0.01940   0.01948   0.02060   0.02120
     Eigenvalues ---    0.02191   0.02214   0.02258   0.02285   0.02450
     Eigenvalues ---    0.02661   0.02819   0.02998   0.03104   0.03288
     Eigenvalues ---    0.03375   0.03483   0.03541   0.03751   0.03853
     Eigenvalues ---    0.04002   0.04040   0.04149   0.04620   0.04726
     Eigenvalues ---    0.04864   0.05131   0.05174   0.05386   0.05391
     Eigenvalues ---    0.05400   0.05423   0.05426   0.05440   0.05490
     Eigenvalues ---    0.05496   0.05524   0.05533   0.05752   0.05997
     Eigenvalues ---    0.06205   0.06863   0.06907   0.07107   0.07195
     Eigenvalues ---    0.07489   0.07532   0.07762   0.07872   0.08266
     Eigenvalues ---    0.08327   0.08600   0.09021   0.09314   0.09383
     Eigenvalues ---    0.09410   0.09564   0.09719   0.09821   0.10123
     Eigenvalues ---    0.10181   0.10570   0.10944   0.12152   0.12281
     Eigenvalues ---    0.12501   0.12673   0.12845   0.12890   0.13186
     Eigenvalues ---    0.13374   0.13838   0.14377   0.14798   0.15152
     Eigenvalues ---    0.15635   0.15808   0.15824   0.15944   0.15962
     Eigenvalues ---    0.15984   0.15989   0.15994   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16002   0.16010   0.16018
     Eigenvalues ---    0.16026   0.16033   0.16054   0.16142   0.16178
     Eigenvalues ---    0.16284   0.16335   0.16859   0.17385   0.19101
     Eigenvalues ---    0.20162   0.20875   0.21362   0.21843   0.21962
     Eigenvalues ---    0.22124   0.22432   0.22468   0.22710   0.22874
     Eigenvalues ---    0.22900   0.23356   0.23492   0.23613   0.24326
     Eigenvalues ---    0.24722   0.25001   0.25128   0.25283   0.26620
     Eigenvalues ---    0.27731   0.27960   0.28081   0.28216   0.28273
     Eigenvalues ---    0.28500   0.28669   0.29582   0.29696   0.30710
     Eigenvalues ---    0.31471   0.31586   0.31799   0.32306   0.33582
     Eigenvalues ---    0.33631   0.33663   0.33672   0.33746   0.33755
     Eigenvalues ---    0.33765   0.33851   0.33914   0.33964   0.33989
     Eigenvalues ---    0.34032   0.34040   0.34053   0.34068   0.34094
     Eigenvalues ---    0.34116   0.34146   0.34165   0.34171   0.34273
     Eigenvalues ---    0.34288   0.34297   0.34301   0.34367   0.34713
     Eigenvalues ---    0.35099   0.35874   0.36273   0.36304   0.36328
     Eigenvalues ---    0.36353   0.37126   0.37190   0.37239   0.37260
     Eigenvalues ---    0.37324   0.37838   0.38774   0.39447   0.39751
     Eigenvalues ---    0.40580   0.42440   0.42704   0.45163   0.45228
     Eigenvalues ---    0.45473   0.45604   0.45621   0.45665   0.46705
     Eigenvalues ---    0.48094   0.48768   0.48978   0.49211   0.49759
     Eigenvalues ---    0.54379   0.55061   0.55415   0.56206   0.57193
     Eigenvalues ---    0.71504   0.72832   0.75076   0.788371000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-1.44932865D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.57989   -0.21427   -0.60421    0.09660    0.14199
 Iteration  1 RMS(Cart)=  0.01219587 RMS(Int)=  0.00005321
 Iteration  2 RMS(Cart)=  0.00015362 RMS(Int)=  0.00001306
 Iteration  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.00001306
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00005   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00002   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00009   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00009   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00003   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00010   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00004   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00003   0.00000   0.00000   0.00000  -2.60749
    R1        2.91664   0.00005   0.00030   0.00014   0.00044   2.91708
    R2        2.07408   0.00009   0.00002   0.00007   0.00010   2.07417
    R3        2.08017  -0.00007  -0.00024   0.00001  -0.00024   2.07993
    R4        2.07444  -0.00002  -0.00005  -0.00003  -0.00007   2.07437
    R5        2.91426  -0.00004  -0.00028   0.00015  -0.00014   2.91412
    R6        2.07812  -0.00002  -0.00003  -0.00009  -0.00013   2.07800
    R7        2.07243   0.00002  -0.00002   0.00006   0.00004   2.07247
    R8        2.89130  -0.00018   0.00020  -0.00042  -0.00021   2.89108
    R9        2.07530  -0.00008   0.00009  -0.00010  -0.00001   2.07529
   R10        2.08086   0.00002  -0.00005   0.00000  -0.00005   2.08081
   R11        2.40390  -0.00014  -0.00090  -0.00061  -0.00151   2.40239
   R12        2.52921   0.00017   0.00102   0.00078   0.00177   2.53098
   R13        4.27647   0.00011   0.01238   0.01140   0.02381   4.30027
   R14        2.48581  -0.00033  -0.01189  -0.00979  -0.02169   2.46411
   R15        2.91610   0.00007  -0.00017   0.00010  -0.00010   2.91600
   R16        2.07176  -0.00002  -0.00003  -0.00001  -0.00003   2.07174
   R17        2.07056  -0.00001  -0.00002   0.00000  -0.00003   2.07053
   R18        2.07312   0.00001  -0.00002   0.00005   0.00004   2.07316
   R19        2.84471   0.00005  -0.00005  -0.00004  -0.00008   2.84463
   R20        2.07976  -0.00001  -0.00001  -0.00001  -0.00002   2.07974
   R21        2.08006   0.00000  -0.00001   0.00001   0.00000   2.08006
   R22        2.61819   0.00005   0.00008   0.00003   0.00014   2.61833
   R23        2.65833  -0.00001  -0.00022   0.00001  -0.00023   2.65810
   R24        2.65471   0.00003  -0.00014  -0.00005  -0.00017   2.65455
   R25        2.03439   0.00002   0.00002   0.00005   0.00007   2.03446
   R26        2.59432  -0.00002  -0.00009  -0.00007  -0.00018   2.59414
   R27        1.91276   0.00000  -0.00001   0.00003   0.00002   1.91278
   R28        2.53127  -0.00005   0.00019   0.00010   0.00029   2.53157
   R29        2.03637  -0.00002   0.00003  -0.00001   0.00002   2.03639
   R30        3.97863  -0.00008  -0.00089  -0.00113  -0.00201   3.97662
   R31        2.91554  -0.00005   0.00020  -0.00014   0.00006   2.91559
   R32        2.07288  -0.00001   0.00001  -0.00002  -0.00001   2.07287
   R33        2.07252  -0.00002   0.00007   0.00000   0.00007   2.07259
   R34        2.07020  -0.00001  -0.00001   0.00001   0.00000   2.07020
   R35        2.84521   0.00002   0.00010  -0.00001   0.00009   2.84530
   R36        2.07968  -0.00002  -0.00001  -0.00001  -0.00002   2.07966
   R37        2.07983  -0.00002  -0.00008   0.00003  -0.00004   2.07979
   R38        2.61998   0.00013  -0.00028   0.00003  -0.00026   2.61973
   R39        2.65583  -0.00003   0.00054  -0.00011   0.00044   2.65627
   R40        2.65106  -0.00002   0.00015   0.00012   0.00027   2.65134
   R41        2.03535  -0.00005   0.00008  -0.00009  -0.00001   2.03535
   R42        2.59836   0.00006  -0.00004   0.00001  -0.00003   2.59833
   R43        1.91267   0.00000   0.00004  -0.00002   0.00002   1.91269
   R44        2.52782  -0.00005   0.00009  -0.00021  -0.00012   2.52770
   R45        2.03535   0.00011   0.00004   0.00012   0.00016   2.03552
   R46        4.01110   0.00005  -0.00363  -0.00150  -0.00514   4.00596
   R47        1.85879   0.00002  -0.00013  -0.00033  -0.00044   1.85835
   R48        2.14173   0.00055   0.00767   0.00622   0.01388   2.15561
   R49        3.83192  -0.00002   0.00013  -0.00250  -0.00237   3.82956
   R50        2.39771  -0.00002   0.00002   0.00004   0.00007   2.39777
   R51        2.58048  -0.00029  -0.00021  -0.00036  -0.00057   2.57990
   R52        2.86510   0.00005   0.00000   0.00016   0.00016   2.86526
   R53        4.20202  -0.00022  -0.00142  -0.00261  -0.00402   4.19800
   R54        2.77102   0.00003  -0.00013   0.00009  -0.00005   2.77097
   R55        1.91476   0.00000   0.00000   0.00001   0.00001   1.91476
   R56        2.90044  -0.00011  -0.00021  -0.00013  -0.00034   2.90010
   R57        2.07626   0.00007  -0.00025   0.00024  -0.00001   2.07625
   R58        2.07000  -0.00003  -0.00001  -0.00004  -0.00005   2.06995
   R59        2.41773   0.00016  -0.00051  -0.00032  -0.00083   2.41689
   R60        2.55060  -0.00003   0.00085   0.00019   0.00104   2.55163
   R61        4.84084   0.00067   0.02576   0.02101   0.04676   4.88760
   R62        1.91640   0.00002   0.00004   0.00005   0.00008   1.91648
   R63        2.79069   0.00029  -0.00015   0.00007  -0.00008   2.79061
   R64        2.06634   0.00007   0.00032  -0.00003   0.00030   2.06664
   R65        2.07011  -0.00014  -0.00021  -0.00020  -0.00041   2.06971
   R66        2.07354   0.00003  -0.00006  -0.00001  -0.00007   2.07347
   R67        2.07207   0.00000  -0.00002   0.00000  -0.00002   2.07205
   R68        2.06834   0.00000   0.00005   0.00001   0.00007   2.06841
   R69        2.06878  -0.00001  -0.00002  -0.00001  -0.00003   2.06876
   R70        4.03263   0.00037   0.00020   0.00066   0.00086   4.03350
   R71        2.08326  -0.00044   0.00050  -0.00023   0.00026   2.08353
   R72        2.07541  -0.00015   0.00007  -0.00012  -0.00005   2.07537
   R73        2.92270  -0.00019  -0.00027  -0.00021  -0.00049   2.92222
   R74        2.91868  -0.00025  -0.00006  -0.00050  -0.00056   2.91812
   R75        2.07926  -0.00004   0.00065  -0.00008   0.00057   2.07983
   R76        2.07030   0.00006   0.00016   0.00034   0.00050   2.07080
   R77        2.87765  -0.00014  -0.00090   0.00111   0.00021   2.87786
   R78        2.41172   0.00026   0.00075  -0.00025   0.00049   2.41221
   R79        2.56008  -0.00016  -0.00047   0.00048   0.00001   2.56009
   R80        1.91025  -0.00029   0.00020  -0.00019   0.00001   1.91026
   R81        1.93665  -0.00070   0.00132  -0.00032   0.00100   1.93765
   R82        2.07575  -0.00032   0.00034  -0.00019   0.00015   2.07590
   R83        2.07355  -0.00026  -0.00004  -0.00009  -0.00013   2.07342
   R84        2.07540  -0.00018   0.00004  -0.00002   0.00002   2.07541
    A1        1.92624   0.00010  -0.00019   0.00010  -0.00009   1.92615
    A2        1.93900   0.00000   0.00010  -0.00014  -0.00003   1.93897
    A3        1.93854  -0.00004  -0.00011   0.00013   0.00002   1.93855
    A4        1.89891  -0.00007  -0.00003  -0.00018  -0.00021   1.89870
    A5        1.88237  -0.00003   0.00005  -0.00016  -0.00011   1.88226
    A6        1.87697   0.00005   0.00018   0.00024   0.00043   1.87740
    A7        1.97382  -0.00015  -0.00061  -0.00001  -0.00064   1.97318
    A8        1.91163   0.00006   0.00013   0.00008   0.00021   1.91184
    A9        1.90497   0.00006   0.00006  -0.00007   0.00001   1.90498
   A10        1.90060   0.00004   0.00053  -0.00009   0.00044   1.90105
   A11        1.89514   0.00001  -0.00009   0.00015   0.00007   1.89520
   A12        1.87510  -0.00002   0.00000  -0.00006  -0.00006   1.87503
   A13        1.98511  -0.00024   0.00033  -0.00080  -0.00044   1.98467
   A14        1.94403   0.00002  -0.00024   0.00031   0.00006   1.94409
   A15        1.91602   0.00007   0.00076  -0.00001   0.00075   1.91677
   A16        1.89104   0.00008  -0.00061   0.00005  -0.00057   1.89048
   A17        1.86527   0.00008   0.00013   0.00010   0.00022   1.86548
   A18        1.85635   0.00001  -0.00041   0.00041   0.00000   1.85636
   A19        2.12579   0.00012   0.00147   0.00045   0.00197   2.12776
   A20        2.02107  -0.00015  -0.00113  -0.00052  -0.00168   2.01940
   A21        2.13620   0.00003  -0.00035   0.00008  -0.00029   2.13591
   A22        1.79659  -0.00010  -0.00200  -0.00198  -0.00399   1.79261
   A23        1.86206   0.00020   0.00264   0.00167   0.00429   1.86635
   A24        1.93867   0.00003   0.00000   0.00004   0.00004   1.93871
   A25        1.92281   0.00002  -0.00002   0.00000  -0.00001   1.92280
   A26        1.94096   0.00001   0.00006   0.00002   0.00009   1.94105
   A27        1.88601   0.00000   0.00013   0.00016   0.00028   1.88630
   A28        1.89114  -0.00003  -0.00001  -0.00004  -0.00006   1.89108
   A29        1.88238  -0.00002  -0.00016  -0.00019  -0.00035   1.88203
   A30        1.96640   0.00013  -0.00026   0.00008  -0.00014   1.96626
   A31        1.90245  -0.00001   0.00007   0.00027   0.00033   1.90278
   A32        1.91004  -0.00005   0.00005  -0.00023  -0.00019   1.90986
   A33        1.90658  -0.00004  -0.00020   0.00010  -0.00011   1.90647
   A34        1.91670  -0.00004   0.00041  -0.00025   0.00016   1.91686
   A35        1.85848   0.00001  -0.00007   0.00002  -0.00004   1.85844
   A36        2.30896   0.00017  -0.00022   0.00015  -0.00003   2.30892
   A37        2.14476  -0.00013   0.00017  -0.00011   0.00002   2.14479
   A38        1.82912  -0.00004   0.00001   0.00003   0.00004   1.82916
   A39        1.91374  -0.00002  -0.00004  -0.00015  -0.00019   1.91355
   A40        2.26272  -0.00010   0.00058  -0.00020   0.00038   2.26310
   A41        2.10653   0.00012  -0.00054   0.00030  -0.00024   2.10629
   A42        1.90076   0.00006   0.00011   0.00009   0.00021   1.90097
   A43        2.18914  -0.00006  -0.00008  -0.00012  -0.00020   2.18894
   A44        2.19312   0.00000  -0.00001   0.00001   0.00000   2.19312
   A45        1.91426  -0.00003  -0.00012  -0.00019  -0.00028   1.91398
   A46        2.18054   0.00001  -0.00007   0.00008   0.00001   2.18054
   A47        2.18812   0.00002   0.00019   0.00011   0.00029   2.18840
   A48        1.86688   0.00003   0.00003   0.00019   0.00020   1.86708
   A49        2.13752   0.00017   0.00146   0.00074   0.00221   2.13973
   A50        2.25644  -0.00020  -0.00340  -0.00150  -0.00499   2.25144
   A51        1.94101  -0.00002   0.00014  -0.00016  -0.00001   1.94100
   A52        1.94089   0.00000  -0.00011   0.00006  -0.00005   1.94084
   A53        1.92381  -0.00002   0.00018  -0.00007   0.00011   1.92392
   A54        1.89045   0.00001   0.00000   0.00004   0.00003   1.89049
   A55        1.88176   0.00001   0.00002   0.00012   0.00013   1.88188
   A56        1.88387   0.00001  -0.00024   0.00003  -0.00021   1.88366
   A57        1.96964   0.00000  -0.00026  -0.00004  -0.00031   1.96933
   A58        1.90470  -0.00001  -0.00003  -0.00005  -0.00008   1.90463
   A59        1.90611  -0.00001   0.00024  -0.00003   0.00021   1.90632
   A60        1.90953   0.00001  -0.00003   0.00017   0.00014   1.90967
   A61        1.91355   0.00000   0.00011  -0.00006   0.00005   1.91360
   A62        1.85689   0.00000  -0.00002   0.00001  -0.00001   1.85688
   A63        2.31467  -0.00017  -0.00031  -0.00018  -0.00049   2.31418
   A64        2.14179   0.00013   0.00022   0.00022   0.00044   2.14224
   A65        1.82670   0.00004   0.00008  -0.00005   0.00003   1.82673
   A66        1.91741  -0.00006  -0.00008   0.00000  -0.00009   1.91733
   A67        2.24871   0.00003   0.00036   0.00001   0.00037   2.24908
   A68        2.11698   0.00003  -0.00026   0.00000  -0.00026   2.11671
   A69        1.89992  -0.00005  -0.00008   0.00006  -0.00002   1.89990
   A70        2.18924   0.00003   0.00018  -0.00003   0.00015   2.18939
   A71        2.19384   0.00002  -0.00009   0.00000  -0.00009   2.19375
   A72        1.91594   0.00004  -0.00009   0.00003  -0.00006   1.91589
   A73        2.18422  -0.00001   0.00037   0.00022   0.00059   2.18481
   A74        2.18270  -0.00003  -0.00029  -0.00025  -0.00054   2.18216
   A75        1.86479   0.00003   0.00017  -0.00002   0.00015   1.86494
   A76        2.16158  -0.00005  -0.00355  -0.00123  -0.00479   2.15680
   A77        2.25365   0.00002   0.00338   0.00118   0.00457   2.25821
   A78        1.76562  -0.00015   0.00008  -0.00002   0.00004   1.76566
   A79        2.04306  -0.00015  -0.00086  -0.00059  -0.00148   2.04158
   A80        2.04287   0.00045   0.00508   0.00370   0.00878   2.05164
   A81        2.03512   0.00029  -0.00226  -0.00210  -0.00437   2.03076
   A82        2.12842  -0.00006   0.00010  -0.00020  -0.00010   2.12832
   A83        2.11052  -0.00001   0.00014  -0.00009   0.00005   2.11056
   A84        2.04411   0.00007  -0.00023   0.00027   0.00004   2.04415
   A85        2.38262   0.00008   0.00359   0.00160   0.00521   2.38783
   A86        2.14861   0.00010   0.00025   0.00009   0.00031   2.14893
   A87        2.06697  -0.00008  -0.00016  -0.00006  -0.00021   2.06675
   A88        2.06514  -0.00002  -0.00002   0.00007   0.00006   2.06520
   A89        1.99541  -0.00006  -0.00018  -0.00002  -0.00021   1.99520
   A90        1.90754   0.00005  -0.00014  -0.00004  -0.00019   1.90736
   A91        1.89646  -0.00002  -0.00013   0.00018   0.00006   1.89652
   A92        1.81678   0.00005  -0.00013  -0.00058  -0.00071   1.81607
   A93        1.94065   0.00001  -0.00057   0.00036  -0.00020   1.94045
   A94        1.90417  -0.00002   0.00125   0.00008   0.00132   1.90550
   A95        2.10702  -0.00003   0.00058  -0.00036   0.00020   2.10723
   A96        2.02474  -0.00009  -0.00046  -0.00041  -0.00086   2.02388
   A97        2.14952   0.00012  -0.00014   0.00087   0.00074   2.15027
   A98        2.01098  -0.00022  -0.00325  -0.00448  -0.00774   2.00324
   A99        2.06183  -0.00009   0.00039   0.00002   0.00040   2.06223
   A100       2.15748   0.00021  -0.00044   0.00011  -0.00035   2.15713
   A101       2.04671  -0.00010  -0.00084  -0.00010  -0.00095   2.04577
   A102       1.89653  -0.00010   0.00057  -0.00013   0.00044   1.89697
   A103       1.91622  -0.00009  -0.00073  -0.00024  -0.00097   1.91525
   A104       1.90552   0.00013   0.00082   0.00003   0.00085   1.90637
   A105       1.89436   0.00011  -0.00054   0.00053  -0.00001   1.89434
   A106       1.91721   0.00004  -0.00023   0.00039   0.00016   1.91737
   A107       1.93363  -0.00009   0.00011  -0.00057  -0.00046   1.93317
   A108       1.90246   0.00000   0.00017   0.00016   0.00033   1.90279
   A109       1.90614   0.00001   0.00009  -0.00014  -0.00005   1.90608
   A110       1.97687  -0.00001  -0.00002   0.00001  -0.00001   1.97687
   A111       1.87462   0.00000  -0.00010  -0.00005  -0.00015   1.87447
   A112       1.89336   0.00001  -0.00003   0.00007   0.00004   1.89340
   A113       1.90765   0.00000  -0.00011  -0.00005  -0.00016   1.90749
   A114       1.81283  -0.00001   0.00158   0.00172   0.00328   1.81611
   A115       1.69058  -0.00027   0.00188   0.00221   0.00412   1.69470
   A116       1.58741  -0.00008   0.00261   0.00229   0.00487   1.59228
   A117       1.61558   0.00013   0.00152   0.00182   0.00336   1.61894
   A118       1.51309  -0.00010   0.00246  -0.00008   0.00239   1.51548
   A119       1.44750  -0.00012  -0.00082  -0.00234  -0.00316   1.44434
   A120       1.51813  -0.00011  -0.00090  -0.00051  -0.00144   1.51669
   A121       1.65163   0.00008  -0.00223  -0.00106  -0.00330   1.64833
   A122       1.33678   0.00041  -0.00238  -0.00158  -0.00398   1.33279
   A123       1.58045   0.00015  -0.00106  -0.00006  -0.00115   1.57930
   A124       1.46482  -0.00008  -0.00455  -0.00250  -0.00704   1.45778
   A125       1.62746   0.00004   0.00020  -0.00170  -0.00151   1.62595
   A126       1.83705  -0.00007   0.00026  -0.00056  -0.00030   1.83675
   A127       1.93196   0.00008  -0.00133   0.00075  -0.00057   1.93138
   A128       1.92150   0.00014   0.00022   0.00072   0.00094   1.92244
   A129       1.87523   0.00015   0.00001   0.00089   0.00090   1.87613
   A130       1.90459   0.00002   0.00000  -0.00029  -0.00029   1.90430
   A131       1.98669  -0.00030   0.00081  -0.00147  -0.00066   1.98604
   A132       1.91802   0.00016   0.00017   0.00086   0.00103   1.91904
   A133       1.92325  -0.00006   0.00097  -0.00085   0.00012   1.92338
   A134       2.04340  -0.00017  -0.00061   0.00045  -0.00016   2.04324
   A135       1.85739  -0.00002  -0.00127  -0.00070  -0.00196   1.85542
   A136       1.85242   0.00000   0.00085  -0.00010   0.00075   1.85317
   A137       1.85934   0.00009  -0.00024   0.00024   0.00000   1.85934
   A138       2.38205   0.00034   0.00155  -0.00172  -0.00017   2.38189
   A139       2.08858   0.00001  -0.00029   0.00008  -0.00021   2.08837
   A140       2.08236  -0.00038  -0.00035   0.00058   0.00023   2.08259
   A141       2.11192   0.00037   0.00067  -0.00068  -0.00001   2.11191
   A142       2.10314  -0.00011  -0.00044  -0.00033  -0.00077   2.10236
   A143       2.07916   0.00007   0.00075   0.00111   0.00186   2.08103
   A144       2.08350   0.00000  -0.00041  -0.00042  -0.00082   2.08268
   A145       1.93263  -0.00018   0.00029  -0.00077  -0.00048   1.93215
   A146       1.93457  -0.00002   0.00005   0.00017   0.00023   1.93480
   A147       1.94836   0.00023   0.00034   0.00016   0.00050   1.94886
   A148       1.87983   0.00009  -0.00043   0.00014  -0.00029   1.87954
   A149       1.88253  -0.00006  -0.00095   0.00018  -0.00078   1.88175
   A150       1.88340  -0.00005   0.00065   0.00015   0.00080   1.88420
   A151       2.96001  -0.00028   0.00174   0.00245   0.00422   2.96423
   A152       3.26033  -0.00013   0.00076  -0.00062   0.00012   3.26045
   A153       3.50341  -0.00028   0.00346   0.00393   0.00740   3.51081
   A154       3.20299   0.00005   0.00413   0.00410   0.00823   3.21122
   A155       3.12883   0.00004   0.00020   0.00103   0.00123   3.13006
   A156       3.23849   0.00017   0.00164   0.00016   0.00181   3.24030
   A157       3.16969  -0.00006   0.00134  -0.00024   0.00109   3.17078
   A158       3.24015   0.00021  -0.00268  -0.00047  -0.00315   3.23701
    D1        1.06747  -0.00001  -0.00319   0.00220  -0.00098   1.06649
    D2       -3.09247  -0.00002  -0.00283   0.00213  -0.00070  -3.09316
    D3       -1.04405   0.00003  -0.00272   0.00206  -0.00065  -1.04470
    D4       -1.04043   0.00001  -0.00309   0.00245  -0.00064  -1.04106
    D5        1.08282   0.00001  -0.00273   0.00238  -0.00035   1.08247
    D6        3.13124   0.00006  -0.00262   0.00231  -0.00031   3.13094
    D7       -3.12888  -0.00002  -0.00332   0.00215  -0.00117  -3.13005
    D8       -1.00563  -0.00002  -0.00296   0.00209  -0.00088  -1.00652
    D9        1.04279   0.00003  -0.00284   0.00202  -0.00084   1.04195
   D10       -1.19411   0.00006  -0.00522   0.00616   0.00093  -1.19318
   D11        0.94894   0.00000  -0.00597   0.00587  -0.00010   0.94884
   D12        3.00034   0.00007  -0.00614   0.00657   0.00041   3.00075
   D13        2.95964   0.00005  -0.00536   0.00614   0.00077   2.96041
   D14       -1.18049  -0.00001  -0.00611   0.00585  -0.00026  -1.18075
   D15        0.87091   0.00006  -0.00629   0.00654   0.00025   0.87116
   D16        0.92297   0.00004  -0.00560   0.00618   0.00057   0.92354
   D17        3.06602  -0.00002  -0.00635   0.00589  -0.00046   3.06556
   D18       -1.16577   0.00005  -0.00653   0.00658   0.00005  -1.16572
   D19       -0.43973  -0.00005   0.00270  -0.00191   0.00078  -0.43895
   D20        2.71803  -0.00011   0.00321  -0.00258   0.00063   2.71865
   D21       -2.61159   0.00003   0.00324  -0.00179   0.00144  -2.61015
   D22        0.54616  -0.00002   0.00375  -0.00246   0.00129   0.54745
   D23        1.67755  -0.00006   0.00395  -0.00234   0.00160   1.67915
   D24       -1.44788  -0.00011   0.00446  -0.00301   0.00145  -1.44643
   D25       -3.09957   0.00003  -0.00649  -0.00276  -0.00920  -3.10877
   D26        0.02479   0.00009  -0.00704  -0.00204  -0.00905   0.01574
   D27       -3.14050   0.00002   0.00730   0.00325   0.01058  -3.12993
   D28        0.01736  -0.00004   0.00780   0.00257   0.01040   0.02776
   D29       -0.14159  -0.00015   0.00263   0.00124   0.00386  -0.13772
   D30       -0.11806  -0.00003  -0.00477  -0.00114  -0.00593  -0.12399
   D31        2.07357  -0.00016  -0.00239   0.00115  -0.00120   2.07237
   D32       -1.03923   0.00001   0.00011   0.00033   0.00044  -1.03879
   D33        1.08016   0.00004  -0.00027   0.00071   0.00044   1.08060
   D34        3.10627   0.00002  -0.00028   0.00075   0.00047   3.10675
   D35       -3.12846  -0.00002  -0.00004   0.00010   0.00006  -3.12839
   D36       -1.00907   0.00001  -0.00042   0.00048   0.00007  -1.00901
   D37        1.01704  -0.00001  -0.00043   0.00052   0.00010   1.01714
   D38        1.06856  -0.00001   0.00014   0.00033   0.00045   1.06902
   D39       -3.09524   0.00002  -0.00024   0.00070   0.00046  -3.09478
   D40       -1.06912   0.00000  -0.00025   0.00075   0.00049  -1.06864
   D41       -0.04718  -0.00005  -0.00744  -0.00806  -0.01549  -0.06267
   D42        3.06152   0.00000  -0.00922  -0.00478  -0.01400   3.04752
   D43       -2.16422  -0.00009  -0.00722  -0.00853  -0.01575  -2.17996
   D44        0.94448  -0.00004  -0.00900  -0.00525  -0.01425   0.93023
   D45        2.08676  -0.00006  -0.00725  -0.00847  -0.01572   2.07104
   D46       -1.08773  -0.00001  -0.00903  -0.00519  -0.01423  -1.10196
   D47        3.10832   0.00002  -0.00082   0.00007  -0.00075   3.10757
   D48       -0.01173   0.00008  -0.00097   0.00269   0.00174  -0.00999
   D49       -0.00470  -0.00002   0.00072  -0.00278  -0.00205  -0.00674
   D50       -3.12474   0.00004   0.00057  -0.00015   0.00044  -3.12431
   D51       -3.10988  -0.00002   0.00070  -0.00023   0.00046  -3.10942
   D52        0.01257  -0.00003   0.00191  -0.00081   0.00111   0.01368
   D53        0.00654   0.00002  -0.00067   0.00228   0.00160   0.00814
   D54        3.12900   0.00001   0.00054   0.00170   0.00225   3.13124
   D55        0.00115   0.00002  -0.00051   0.00229   0.00177   0.00292
   D56       -2.93399   0.00004   0.00880   0.00506   0.01392  -2.92006
   D57        3.12345  -0.00003  -0.00036  -0.00007  -0.00045   3.12300
   D58        0.18831  -0.00001   0.00895   0.00270   0.01171   0.20002
   D59       -0.00614   0.00000   0.00038  -0.00094  -0.00056  -0.00670
   D60        3.11139  -0.00001   0.00078  -0.00061   0.00020   3.11159
   D61       -3.12854   0.00000  -0.00083  -0.00036  -0.00120  -3.12975
   D62       -0.01101  -0.00001  -0.00043  -0.00003  -0.00044  -0.01145
   D63        0.00308  -0.00001   0.00007  -0.00080  -0.00072   0.00236
   D64        2.91932   0.00003  -0.00934  -0.00344  -0.01270   2.90662
   D65       -3.11433   0.00000  -0.00033  -0.00113  -0.00148  -3.11581
   D66       -0.19808   0.00003  -0.00974  -0.00377  -0.01346  -0.21154
   D67       -1.96411  -0.00003   0.00157   0.00477   0.00633  -1.95777
   D68        1.14939   0.00003   0.00022   0.00501   0.00525   1.15463
   D69        2.80362   0.00010  -0.00164   0.00428   0.00265   2.80627
   D70       -0.43653  -0.00012   0.00105   0.00474   0.00579  -0.43074
   D71        1.43360  -0.00005   0.01252   0.00789   0.02040   1.45400
   D72       -1.73609   0.00002   0.01118   0.00813   0.01931  -1.71678
   D73       -0.08186   0.00008   0.00932   0.00740   0.01671  -0.06515
   D74        2.96117  -0.00013   0.01200   0.00787   0.01986   2.98103
   D75       -1.05863   0.00000   0.00019   0.00048   0.00066  -1.05797
   D76        3.09767  -0.00001   0.00042   0.00032   0.00074   3.09841
   D77        1.07439   0.00000   0.00033   0.00035   0.00068   1.07507
   D78        1.04983   0.00000   0.00021   0.00045   0.00066   1.05049
   D79       -1.07705   0.00000   0.00044   0.00030   0.00074  -1.07631
   D80       -3.10033   0.00000   0.00035   0.00033   0.00068  -3.09965
   D81        3.13847   0.00001  -0.00004   0.00048   0.00044   3.13892
   D82        1.01159   0.00000   0.00019   0.00033   0.00052   1.01211
   D83       -1.01169   0.00001   0.00010   0.00035   0.00046  -1.01123
   D84        0.05239   0.00000  -0.00494  -0.00383  -0.00877   0.04363
   D85       -3.08160   0.00003  -0.00400  -0.00189  -0.00588  -3.08748
   D86        2.17655   0.00000  -0.00517  -0.00380  -0.00897   2.16758
   D87       -0.95744   0.00003  -0.00423  -0.00186  -0.00608  -0.96352
   D88       -2.07645   0.00001  -0.00516  -0.00372  -0.00887  -2.08532
   D89        1.07275   0.00004  -0.00421  -0.00177  -0.00598   1.06676
   D90       -3.13130  -0.00003   0.00020  -0.00008   0.00013  -3.13117
   D91       -0.00334  -0.00003   0.00201  -0.00016   0.00185  -0.00149
   D92        0.00368  -0.00005  -0.00062  -0.00177  -0.00238   0.00130
   D93        3.13164  -0.00005   0.00119  -0.00185  -0.00065   3.13099
   D94        3.13121   0.00003  -0.00005   0.00056   0.00051   3.13172
   D95        0.00933  -0.00002  -0.00064  -0.00106  -0.00170   0.00763
   D96       -0.00460   0.00005   0.00067   0.00204   0.00271  -0.00189
   D97       -3.12648   0.00000   0.00008   0.00042   0.00050  -3.12598
   D98       -0.00142   0.00003   0.00034   0.00085   0.00119  -0.00023
   D99        3.06152  -0.00001   0.00058   0.00001   0.00059   3.06211
   D100      -3.13058   0.00003  -0.00132   0.00092  -0.00039  -3.13097
   D101      -0.06765  -0.00001  -0.00108   0.00009  -0.00099  -0.06863
   D102       0.00395  -0.00004  -0.00049  -0.00161  -0.00210   0.00185
   D103      -3.11151  -0.00007  -0.00009  -0.00171  -0.00180  -3.11331
   D104       3.12577   0.00002   0.00011   0.00001   0.00012   3.12588
   D105       0.01031  -0.00002   0.00051  -0.00009   0.00042   0.01073
   D106      -0.00157   0.00000   0.00009   0.00048   0.00057  -0.00100
   D107      -3.05894   0.00005   0.00027   0.00153   0.00180  -3.05714
   D108       3.11392   0.00004  -0.00029   0.00059   0.00029   3.11421
   D109       0.05654   0.00008  -0.00012   0.00163   0.00152   0.05806
   D110       0.33014   0.00015  -0.00097   0.00328   0.00232   0.33246
   D111       1.90381   0.00004   0.00225   0.00552   0.00777   1.91158
   D112      -2.90835  -0.00003  -0.00261   0.00312   0.00051  -2.90784
   D113      -1.27383   0.00004  -0.00225   0.00161  -0.00063  -1.27447
   D114      -2.90855   0.00010  -0.00094   0.00215   0.00123  -2.90732
   D115      -1.33487  -0.00001   0.00228   0.00439   0.00667  -1.32821
   D116       0.13615  -0.00008  -0.00258   0.00199  -0.00059   0.13556
   D117       1.77067  -0.00001  -0.00221   0.00048  -0.00173   1.76893
   D118       0.13387   0.00008   0.00073  -0.00090  -0.00017   0.13370
   D119      -2.10729  -0.00029  -0.00536  -0.00531  -0.01066  -2.11795
   D120      -0.12068   0.00006   0.00646   0.00529   0.01172  -0.10896
   D121      -1.71802   0.00015   0.00396   0.00292   0.00687  -1.71115
   D122       3.12314   0.00021   0.00836   0.00541   0.01376   3.13690
   D123       1.49639   0.00020   0.00790   0.00714   0.01503   1.51142
   D124      -2.22074   0.00001   0.00261   0.00255   0.00513  -2.21561
   D125       2.46511   0.00010   0.00011   0.00018   0.00028   2.46538
   D126       1.02308   0.00016   0.00451   0.00268   0.00717   1.03025
   D127      -0.60367   0.00015   0.00405   0.00441   0.00843  -0.59523
   D128       0.84721   0.00002   0.00389   0.00285   0.00674   0.85395
   D129      -2.31301  -0.00003   0.00433   0.00141   0.00573  -2.30727
   D130       0.11739  -0.00012  -0.00136  -0.00270  -0.00406   0.11333
   D131      -3.10102  -0.00011  -0.00036  -0.00106  -0.00143  -3.10244
   D132      -3.00625  -0.00007  -0.00179  -0.00130  -0.00309  -3.00935
   D133       0.05852  -0.00006  -0.00079   0.00033  -0.00046   0.05807
   D134      -1.15156   0.00003   0.00173   0.00251   0.00425  -1.14732
   D135       0.89172   0.00003   0.00176   0.00246   0.00422   0.89594
   D136       3.02212   0.00002   0.00166   0.00230   0.00397   3.02608
   D137       1.97228  -0.00002   0.00216   0.00113   0.00329   1.97556
   D138      -2.26762  -0.00002   0.00218   0.00108   0.00326  -2.26437
   D139      -0.13723  -0.00002   0.00208   0.00092   0.00301  -0.13422
   D140       3.07943   0.00005  -0.00135  -0.00052  -0.00190   3.07753
   D141       1.26715   0.00006  -0.00280  -0.00212  -0.00494   1.26221
   D142      -1.51141  -0.00023   0.00068   0.00186   0.00254  -1.50887
   D143      -0.18563   0.00016  -0.00195   0.00012  -0.00182  -0.18745
   D144      -0.06896   0.00009  -0.00279  -0.00068  -0.00345  -0.07241
   D145      -1.54267  -0.00010   0.00058  -0.00078  -0.00020  -1.54287
   D146       0.48531  -0.00004   0.00021  -0.00155  -0.00135   0.48396
   D147       2.56151  -0.00005   0.00156  -0.00138   0.00018   2.56169
   D148       1.67566  -0.00011  -0.00042  -0.00240  -0.00282   1.67284
   D149      -2.57954  -0.00005  -0.00079  -0.00318  -0.00397  -2.58351
   D150      -0.50334  -0.00006   0.00057  -0.00301  -0.00244  -0.50578
   D151       0.79026   0.00003  -0.00444  -0.00269  -0.00715   0.78311
   D152      -2.41542   0.00009  -0.00474  -0.00091  -0.00566  -2.42107
   D153      -1.28964  -0.00003  -0.00409  -0.00224  -0.00634  -1.29597
   D154       1.78788   0.00003  -0.00439  -0.00046  -0.00485   1.78303
   D155       2.94566  -0.00004  -0.00521  -0.00217  -0.00739   2.93826
   D156      -0.26002   0.00002  -0.00550  -0.00039  -0.00590  -0.26592
   D157       0.79637  -0.00006   0.00342   0.00256   0.00596   0.80233
   D158      -2.27642  -0.00012   0.00374   0.00071   0.00442  -2.27200
   D159       0.01124  -0.00006  -0.00461  -0.00094  -0.00555   0.00569
   D160      -2.92666  -0.00015   0.00084  -0.00110  -0.00025  -2.92691
   D161       3.08703  -0.00001  -0.00488   0.00084  -0.00405   3.08298
   D162       0.14913  -0.00010   0.00057   0.00068   0.00125   0.15038
   D163      -2.60199  -0.00004  -0.00476  -0.00333  -0.00813  -2.61012
   D164       0.60338  -0.00008  -0.00252  -0.00314  -0.00563   0.59776
   D165      -1.07647  -0.00013  -0.00164  -0.00288  -0.00453  -1.08100
   D166       2.17059   0.00009  -0.00379  -0.00288  -0.00667   2.16392
   D167      -2.98497   0.00008   0.00899   0.00726   0.01625  -2.96872
   D168      -0.91557   0.00010   0.00825   0.00769   0.01594  -0.89963
   D169       1.20739   0.00001   0.00844   0.00685   0.01530   1.22269
   D170       0.35868  -0.00002   0.01427   0.00710   0.02136   0.38004
   D171       2.42808   0.00001   0.01353   0.00752   0.02105   2.44913
   D172      -1.73214  -0.00008   0.01373   0.00668   0.02041  -1.71174
   D173       3.13173   0.00003  -0.00150   0.00003  -0.00145   3.13028
   D174      -1.34047   0.00001  -0.00001   0.00166   0.00164  -1.33883
   D175       1.44059   0.00029  -0.00335  -0.00220  -0.00557   1.43502
   D176       0.10365  -0.00012  -0.00090  -0.00062  -0.00153   0.10212
   D177       1.07099   0.00004   0.00095   0.00540   0.00635   1.07735
   D178       3.11239   0.00008   0.00008   0.00456   0.00464   3.11703
   D179      -1.04309   0.00003   0.00012   0.00451   0.00463  -1.03846
   D180      -0.92610  -0.00001   0.00132   0.00518   0.00650  -0.91960
   D181       1.11530   0.00004   0.00046   0.00434   0.00479   1.12009
   D182      -3.04018  -0.00001   0.00050   0.00428   0.00478  -3.03540
   D183      -3.03696   0.00005   0.00080   0.00585   0.00665  -3.03031
   D184      -0.99556   0.00009  -0.00007   0.00500   0.00494  -0.99063
   D185       1.13214   0.00004  -0.00003   0.00495   0.00492   1.13706
   D186      -3.07858   0.00001   0.01026   0.00228   0.01254  -3.06604
   D187      -0.99332  -0.00001   0.00995   0.00206   0.01201  -0.98131
   D188       1.10686   0.00006   0.01104   0.00247   0.01351   1.12037
   D189      -1.07060   0.00002   0.01070   0.00184   0.01254  -1.05806
   D190       1.01466  -0.00001   0.01039   0.00163   0.01201   1.02667
   D191       3.11484   0.00007   0.01148   0.00204   0.01351   3.12835
   D192       1.02378   0.00003   0.01124   0.00181   0.01305   1.03683
   D193       3.10904   0.00001   0.01093   0.00159   0.01252   3.12156
   D194      -1.07397   0.00008   0.01202   0.00200   0.01402  -1.05994
   D195      -2.63068   0.00014  -0.00225  -0.00011  -0.00235  -2.63303
   D196       0.53824   0.00009  -0.00358   0.00088  -0.00269   0.53555
   D197       1.50441   0.00004  -0.00273  -0.00146  -0.00419   1.50022
   D198      -1.60986  -0.00001  -0.00406  -0.00047  -0.00453  -1.61439
   D199      -0.47011   0.00002  -0.00157  -0.00073  -0.00230  -0.47241
   D200       2.69881  -0.00003  -0.00290   0.00026  -0.00264   2.69617
   D201      -3.05332   0.00012  -0.00251   0.00507   0.00256  -3.05076
   D202       0.06048   0.00016  -0.00118   0.00408   0.00290   0.06338
   D203       0.04131  -0.00005   0.00130  -0.00750  -0.00620   0.03512
   D204       2.98243  -0.00029   0.00073  -0.00550  -0.00477   2.97767
   D205      -3.07258  -0.00009  -0.00003  -0.00651  -0.00654  -3.07912
   D206      -0.13146  -0.00033  -0.00060  -0.00450  -0.00511  -0.13657
         Item               Value     Threshold  Converged?
 Maximum Force            0.000695     0.000450     NO 
 RMS     Force            0.000118     0.000300     YES
 Maximum Displacement     0.058963     0.001800     NO 
 RMS     Displacement     0.012234     0.001200     NO 
 Predicted change in Energy=-3.613374D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.586557   -1.275419    0.852672
      2          6           0        6.095155   -0.052948    0.059102
      3          6           0        5.162158    1.169845    0.170118
      4          6           0        3.814479    0.980945   -0.528921
      5          8           0        3.667081    0.169216   -1.496159
      6          8           0        2.810177    1.738129   -0.068629
      7          6           0        2.474443   -4.812062   -1.891414
      8          6           0        1.254223   -4.701623   -2.829479
      9          6           0        0.379424   -3.519979   -2.506354
     10          6           0        0.431725   -2.568610   -1.500405
     11          7           0       -0.727607   -3.151701   -3.292099
     12          6           0       -1.290990   -2.017057   -2.763270
     13          7           0       -0.608930   -1.641032   -1.673292
     14          6           0       -4.539772   -3.540170    2.301313
     15          6           0       -4.833003   -2.067220    2.654680
     16          6           0       -3.922623   -1.102900    1.941713
     17          6           0       -2.914410   -1.280861    1.007012
     18          7           0       -3.965441    0.285180    2.159002
     19          6           0       -3.009530    0.887349    1.375297
     20          7           0       -2.357125   -0.039505    0.665030
     21          1           0        4.609106   -1.598251    0.471742
     22          1           0        5.489578   -1.040158    1.923504
     23          1           0        6.279604   -2.121713    0.760833
     24          1           0        7.095770    0.228232    0.418116
     25          1           0        6.190253   -0.325172   -0.999015
     26          1           0        4.972791    1.435218    1.218808
     27          1           0        5.641018    2.047932   -0.290439
     28          1           0        3.101319   -3.914737   -1.952570
     29          1           0        3.088561   -5.675481   -2.170486
     30          1           0        2.162358   -4.944927   -0.848097
     31          1           0        1.607026   -4.618114   -3.868597
     32          1           0        0.664331   -5.629247   -2.773585
     33          1           0        1.132420   -2.463352   -0.689855
     34          1           0       -1.044848   -3.636148   -4.122291
     35          1           0       -2.138931   -1.497821   -3.178764
     36          1           0       -4.673922   -3.725202    1.228469
     37          1           0       -3.513812   -3.816615    2.573122
     38          1           0       -5.222597   -4.203111    2.843882
     39          1           0       -4.731739   -1.930180    3.741917
     40          1           0       -5.880861   -1.837285    2.408927
     41          1           0       -2.550160   -2.196301    0.571874
     42          1           0       -4.587970    0.759921    2.800511
     43          1           0       -2.798764    1.943483    1.355049
     44          8           0        0.947867    1.027877   -1.467490
     45          1           0        1.483819    0.461988   -2.067151
     46          1           0        1.752666    1.432083   -0.767412
     47          6           0       -2.759983    2.107243   -2.254614
     48          8           0       -2.105983    1.029553   -2.110244
     49          7           0       -2.171311    3.332237   -2.125391
     50          6           0       -0.726765    3.512531   -1.949554
     51          6           0       -0.259402    3.482185   -0.488098
     52          8           0       -0.693720    2.589841    0.318650
     53          7           0        0.676292    4.394234   -0.147710
     54          1           0       -0.196583    2.671219   -2.416726
     55          1           0       -0.427372    4.444286   -2.441521
     56          1           0       -2.751195    4.158008   -2.217640
     57          1           0        1.003075    5.034491   -0.863113
     58          6           0        1.433036    4.354518    1.119761
     59          1           0        1.988741    5.290463    1.225578
     60          1           0        0.738992    4.264476    1.962227
     61          1           0        2.130235    3.507545    1.097940
     62          6           0       -4.234845    2.082676   -2.605517
     63          1           0       -4.356185    1.660469   -3.610150
     64          1           0       -4.760152    1.423076   -1.907644
     65          1           0       -4.700349    3.073337   -2.586820
     66         30           0       -0.689023    0.181461   -0.624321
     67          6           0        1.898725   -0.750521    4.440479
     68          1           0        2.175323    0.289728    4.679232
     69          1           0        2.698463   -1.367920    4.871015
     70          6           0        1.906553   -0.979887    2.911233
     71          1           0        2.918031   -0.811538    2.511374
     72          1           0        1.655177   -2.021908    2.683590
     73          8           0        0.502967   -0.570240    0.978774
     74          6           0        0.970897   -0.115994    2.076098
     75          7           0        0.673351    1.137204    2.495955
     76          1           0        1.091015    1.507994    3.338522
     77          1           0        0.164606    1.768162    1.867916
     78          6           0        0.559453   -1.113658    5.118010
     79          1           0        0.313259   -2.170945    4.949856
     80          1           0        0.613645   -0.952263    6.201928
     81          1           0       -0.269821   -0.509189    4.726726
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0938268      0.0766026      0.0704655
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4802.7084122172 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33058 LenP2D=  119002.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002296    0.001146    0.001286 Ang=   0.33 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98525110     A.U. after   10 cycles
            NFock= 10  Conv=0.76D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33058 LenP2D=  119002.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000218   -0.000174713   -0.000001632
      3        6           0.000216073    0.000264781   -0.000175264
      4        6          -0.000310065    0.000035422    0.000158883
      5        8          -0.000115143   -0.000155478   -0.000079641
      6        8           0.000203539   -0.000332762    0.000060332
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000102155   -0.000028418    0.000041344
      9        6          -0.000155042   -0.000007833   -0.000066053
     10        6           0.000213321    0.000103716   -0.000078457
     11        7          -0.000010884    0.000049674    0.000043145
     12        6           0.000085026   -0.000082220   -0.000136722
     13        7           0.000084559    0.000181588    0.000212485
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000056288   -0.000081974    0.000064677
     16        6           0.000030567    0.000251609   -0.000374705
     17        6          -0.000047925   -0.000045597    0.000286384
     18        7           0.000082507   -0.000095303    0.000066912
     19        6          -0.000311835   -0.000126857   -0.000093346
     20        7           0.000437748   -0.000106869    0.000116450
     21        1           0.000049319   -0.000051837   -0.000038191
     22        1           0.000056256    0.000009180    0.000002604
     23        1          -0.000003926    0.000020250    0.000013714
     24        1           0.000018813    0.000007007   -0.000037365
     25        1          -0.000000557    0.000048193    0.000018793
     26        1          -0.000064105   -0.000013713    0.000075897
     27        1          -0.000043423   -0.000039665    0.000140395
     28        1           0.000013669   -0.000012566   -0.000037793
     29        1          -0.000000852   -0.000005947   -0.000024368
     30        1          -0.000008325    0.000001206   -0.000004584
     31        1           0.000043646   -0.000040098   -0.000004333
     32        1          -0.000002008   -0.000006827   -0.000050490
     33        1          -0.000149018    0.000003504    0.000122164
     34        1          -0.000044355    0.000015073    0.000017830
     35        1          -0.000063801    0.000042000    0.000009473
     36        1           0.000009248    0.000010819   -0.000010094
     37        1           0.000026401    0.000013863    0.000006532
     38        1           0.000018123    0.000027447   -0.000002506
     39        1           0.000019120    0.000009398    0.000003092
     40        1          -0.000010335   -0.000022397    0.000030218
     41        1           0.000011411    0.000015020   -0.000065015
     42        1           0.000020109    0.000003048    0.000034930
     43        1           0.000064854    0.000108918    0.000037035
     44        8           0.000405489   -0.000548371   -0.000032240
     45        1           0.000211494    0.000215739    0.000188047
     46        1          -0.000550172    0.000313228   -0.000403735
     47        6          -0.000139222    0.000365713   -0.000013160
     48        8           0.000141522   -0.000372330   -0.000097897
     49        7           0.000033687   -0.000167904    0.000069835
     50        6           0.000044756    0.000006096   -0.000171795
     51        6          -0.000068663    0.000370869    0.000017905
     52        8           0.000268056    0.000279265   -0.000570927
     53        7           0.000059646   -0.000385349    0.000270041
     54        1          -0.000077550   -0.000051864    0.000072439
     55        1           0.000000498   -0.000062293    0.000117739
     56        1           0.000013239   -0.000004378   -0.000059769
     57        1           0.000074587    0.000005505    0.000009181
     58        6          -0.000141884    0.000320228   -0.000356179
     59        1           0.000057574    0.000054866    0.000075003
     60        1          -0.000049834   -0.000126693    0.000104566
     61        1           0.000106767   -0.000131069   -0.000068059
     62        6           0.000062442   -0.000046405   -0.000016739
     63        1          -0.000033935   -0.000006863   -0.000010419
     64        1           0.000001489    0.000001749   -0.000002719
     65        1          -0.000010028   -0.000000600   -0.000011330
     66       30          -0.000626641    0.000235552    0.000902104
     67        6          -0.000209756    0.000330783   -0.000136006
     68        1           0.000142134   -0.000504280    0.000103377
     69        1           0.000082135    0.000119656    0.000010038
     70        6          -0.000331990    0.000047203    0.000145090
     71        1           0.000232492    0.000102371   -0.000060985
     72        1           0.000159519    0.000054958   -0.000131893
     73        8           0.000021504   -0.000254769   -0.000508022
     74        6           0.000024150    0.000169897    0.000226746
     75        7           0.000476799    0.000447912    0.000011278
     76        1           0.000083952   -0.000071952    0.000243120
     77        1          -0.000673150   -0.000592086   -0.000393815
     78        6           0.000135287   -0.000204790    0.000046603
     79        1          -0.000135383    0.000361912   -0.000024692
     80        1           0.000047203    0.000070413    0.000218465
     81        1          -0.000069275   -0.000156341   -0.000126857
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000902104 RMS     0.000186414

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000954759 RMS     0.000111817
 Search for a local minimum.
 Step number  33 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33
 DE= -5.79D-05 DEPred=-3.61D-05 R= 1.60D+00
 TightC=F SS=  1.41D+00  RLast= 1.20D-01 DXNew= 2.1213D+00 3.5991D-01
 Trust test= 1.60D+00 RLast= 1.20D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1
 ITU=  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00150   0.00197   0.00213   0.00230   0.00230
     Eigenvalues ---    0.00233   0.00271   0.00277   0.00366   0.00432
     Eigenvalues ---    0.00497   0.00512   0.00550   0.00654   0.00734
     Eigenvalues ---    0.00870   0.00913   0.00975   0.01009   0.01083
     Eigenvalues ---    0.01285   0.01349   0.01381   0.01440   0.01463
     Eigenvalues ---    0.01587   0.01649   0.01734   0.01832   0.01846
     Eigenvalues ---    0.01864   0.01936   0.01953   0.02073   0.02116
     Eigenvalues ---    0.02182   0.02238   0.02250   0.02283   0.02439
     Eigenvalues ---    0.02561   0.02783   0.02947   0.03123   0.03356
     Eigenvalues ---    0.03392   0.03487   0.03592   0.03763   0.03850
     Eigenvalues ---    0.04034   0.04053   0.04152   0.04606   0.04722
     Eigenvalues ---    0.04863   0.05135   0.05172   0.05383   0.05391
     Eigenvalues ---    0.05401   0.05422   0.05428   0.05436   0.05492
     Eigenvalues ---    0.05498   0.05523   0.05532   0.05741   0.05992
     Eigenvalues ---    0.06246   0.06875   0.06907   0.07095   0.07163
     Eigenvalues ---    0.07488   0.07536   0.07750   0.07883   0.08292
     Eigenvalues ---    0.08324   0.08600   0.09054   0.09316   0.09381
     Eigenvalues ---    0.09406   0.09567   0.09707   0.09820   0.10123
     Eigenvalues ---    0.10188   0.10562   0.10900   0.12146   0.12220
     Eigenvalues ---    0.12531   0.12712   0.12845   0.12889   0.13213
     Eigenvalues ---    0.13351   0.13889   0.14451   0.14813   0.15102
     Eigenvalues ---    0.15647   0.15828   0.15837   0.15947   0.15960
     Eigenvalues ---    0.15984   0.15989   0.15994   0.15995   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16002   0.16007   0.16013   0.16018
     Eigenvalues ---    0.16025   0.16034   0.16056   0.16143   0.16184
     Eigenvalues ---    0.16290   0.16488   0.16756   0.17458   0.19078
     Eigenvalues ---    0.20185   0.20947   0.21371   0.21842   0.21981
     Eigenvalues ---    0.22070   0.22355   0.22480   0.22726   0.22887
     Eigenvalues ---    0.22917   0.23328   0.23503   0.23650   0.24426
     Eigenvalues ---    0.24722   0.24985   0.25136   0.25333   0.26444
     Eigenvalues ---    0.27743   0.27963   0.28081   0.28218   0.28271
     Eigenvalues ---    0.28504   0.28883   0.29412   0.29697   0.30708
     Eigenvalues ---    0.31377   0.31548   0.31764   0.32209   0.33582
     Eigenvalues ---    0.33631   0.33661   0.33671   0.33751   0.33757
     Eigenvalues ---    0.33764   0.33840   0.33862   0.33964   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34052   0.34068   0.34093
     Eigenvalues ---    0.34097   0.34124   0.34164   0.34170   0.34271
     Eigenvalues ---    0.34287   0.34297   0.34301   0.34348   0.34705
     Eigenvalues ---    0.35102   0.35717   0.36275   0.36304   0.36324
     Eigenvalues ---    0.36348   0.37121   0.37183   0.37240   0.37253
     Eigenvalues ---    0.37334   0.37835   0.38511   0.39385   0.39560
     Eigenvalues ---    0.40455   0.42417   0.42702   0.45163   0.45227
     Eigenvalues ---    0.45473   0.45605   0.45621   0.45657   0.46762
     Eigenvalues ---    0.48080   0.48753   0.48985   0.49202   0.49834
     Eigenvalues ---    0.54440   0.55088   0.55423   0.56547   0.57387
     Eigenvalues ---    0.71499   0.72672   0.75095   0.801521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.30519148D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.60209   -0.18468   -0.64548    0.01360    0.21446
 Iteration  1 RMS(Cart)=  0.01190132 RMS(Int)=  0.00005825
 Iteration  2 RMS(Cart)=  0.00025395 RMS(Int)=  0.00001188
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00001188
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00005   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00008   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00004   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00006   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00004   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00007   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00007   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00003   0.00000   0.00000   0.00000  -2.60749
    R1        2.91708  -0.00004   0.00029   0.00003   0.00031   2.91739
    R2        2.07417   0.00004   0.00012  -0.00009   0.00004   2.07422
    R3        2.07993   0.00000  -0.00026   0.00012  -0.00015   2.07978
    R4        2.07437  -0.00001  -0.00006  -0.00003  -0.00008   2.07428
    R5        2.91412   0.00000  -0.00016   0.00029   0.00012   2.91425
    R6        2.07800   0.00000  -0.00010  -0.00001  -0.00012   2.07788
    R7        2.07247   0.00001   0.00004   0.00001   0.00005   2.07252
    R8        2.89108  -0.00017  -0.00020  -0.00023  -0.00042   2.89066
    R9        2.07529  -0.00009  -0.00001  -0.00020  -0.00021   2.07508
   R10        2.08081   0.00003  -0.00005   0.00004   0.00000   2.08080
   R11        2.40239  -0.00003  -0.00112  -0.00050  -0.00161   2.40078
   R12        2.53098   0.00009   0.00135   0.00074   0.00208   2.53306
   R13        4.30027   0.00013   0.01724   0.00881   0.02607   4.32634
   R14        2.46411  -0.00020  -0.01591  -0.00824  -0.02416   2.43996
   R15        2.91600   0.00005  -0.00001   0.00001  -0.00002   2.91598
   R16        2.07174  -0.00002  -0.00003  -0.00003  -0.00005   2.07168
   R17        2.07053   0.00000  -0.00002  -0.00001  -0.00003   2.07051
   R18        2.07316   0.00000   0.00002   0.00003   0.00005   2.07321
   R19        2.84463   0.00004   0.00002  -0.00017  -0.00015   2.84448
   R20        2.07974  -0.00003  -0.00003  -0.00006  -0.00008   2.07965
   R21        2.08006   0.00000  -0.00001   0.00003   0.00003   2.08008
   R22        2.61833   0.00002   0.00018  -0.00016   0.00003   2.61835
   R23        2.65810   0.00000  -0.00020   0.00003  -0.00018   2.65792
   R24        2.65455   0.00002  -0.00011  -0.00022  -0.00033   2.65422
   R25        2.03446   0.00001   0.00005   0.00005   0.00010   2.03456
   R26        2.59414   0.00000  -0.00014   0.00007  -0.00008   2.59407
   R27        1.91278   0.00000   0.00001   0.00000   0.00001   1.91279
   R28        2.53157  -0.00008   0.00020  -0.00001   0.00020   2.53177
   R29        2.03639  -0.00003   0.00000  -0.00002  -0.00002   2.03637
   R30        3.97662  -0.00007  -0.00152  -0.00141  -0.00293   3.97369
   R31        2.91559  -0.00004   0.00003   0.00002   0.00005   2.91564
   R32        2.07287  -0.00001  -0.00001  -0.00002  -0.00003   2.07284
   R33        2.07259  -0.00003   0.00005  -0.00002   0.00002   2.07261
   R34        2.07020  -0.00001   0.00000  -0.00002  -0.00002   2.07018
   R35        2.84530  -0.00002   0.00006   0.00005   0.00011   2.84541
   R36        2.07966  -0.00001  -0.00001  -0.00002  -0.00003   2.07963
   R37        2.07979  -0.00001  -0.00006   0.00004  -0.00003   2.07976
   R38        2.61973   0.00014  -0.00016   0.00009  -0.00007   2.61965
   R39        2.65627  -0.00013   0.00042  -0.00023   0.00019   2.65646
   R40        2.65134  -0.00007   0.00020   0.00010   0.00030   2.65163
   R41        2.03535  -0.00005  -0.00002  -0.00003  -0.00005   2.03530
   R42        2.59833   0.00004  -0.00004   0.00002  -0.00002   2.59832
   R43        1.91269  -0.00001   0.00003  -0.00003   0.00000   1.91269
   R44        2.52770  -0.00005  -0.00005  -0.00018  -0.00023   2.52747
   R45        2.03552   0.00009   0.00021   0.00000   0.00021   2.03573
   R46        4.00596   0.00014  -0.00391  -0.00006  -0.00398   4.00198
   R47        1.85835   0.00002  -0.00024  -0.00029  -0.00053   1.85782
   R48        2.15561   0.00051   0.01042   0.00596   0.01638   2.17198
   R49        3.82956  -0.00020  -0.00128  -0.00282  -0.00410   3.82546
   R50        2.39777   0.00003   0.00008   0.00013   0.00022   2.39800
   R51        2.57990  -0.00022  -0.00050  -0.00028  -0.00077   2.57913
   R52        2.86526   0.00001   0.00011   0.00001   0.00011   2.86537
   R53        4.19800  -0.00020  -0.00295  -0.00162  -0.00455   4.19345
   R54        2.77097   0.00000  -0.00006  -0.00016  -0.00023   2.77074
   R55        1.91476   0.00001   0.00001   0.00001   0.00002   1.91478
   R56        2.90010   0.00004  -0.00030   0.00010  -0.00020   2.89990
   R57        2.07625   0.00011  -0.00006   0.00018   0.00012   2.07637
   R58        2.06995  -0.00002  -0.00007   0.00002  -0.00004   2.06991
   R59        2.41689   0.00011  -0.00066  -0.00013  -0.00079   2.41610
   R60        2.55163  -0.00025   0.00075  -0.00003   0.00072   2.55236
   R61        4.88760   0.00052   0.03440   0.01900   0.05338   4.94098
   R62        1.91648  -0.00001   0.00005   0.00000   0.00005   1.91654
   R63        2.79061   0.00020  -0.00010   0.00016   0.00007   2.79067
   R64        2.06664   0.00000   0.00032  -0.00011   0.00021   2.06685
   R65        2.06971  -0.00008  -0.00036  -0.00015  -0.00051   2.06919
   R66        2.07347   0.00002  -0.00008   0.00003  -0.00005   2.07343
   R67        2.07205  -0.00001  -0.00001  -0.00006  -0.00007   2.07198
   R68        2.06841   0.00000   0.00005   0.00002   0.00008   2.06848
   R69        2.06876   0.00000  -0.00003   0.00001  -0.00002   2.06873
   R70        4.03350   0.00030   0.00105   0.00149   0.00254   4.03603
   R71        2.08353  -0.00053   0.00003  -0.00042  -0.00039   2.08313
   R72        2.07537  -0.00014  -0.00007  -0.00012  -0.00019   2.07518
   R73        2.92222  -0.00009  -0.00024  -0.00056  -0.00080   2.92142
   R74        2.91812  -0.00009  -0.00049  -0.00015  -0.00064   2.91748
   R75        2.07983  -0.00021   0.00053  -0.00034   0.00019   2.08002
   R76        2.07080  -0.00006   0.00037  -0.00002   0.00035   2.07115
   R77        2.87786  -0.00019  -0.00032   0.00000  -0.00032   2.87754
   R78        2.41221  -0.00006   0.00033  -0.00007   0.00026   2.41247
   R79        2.56009  -0.00015  -0.00024   0.00011  -0.00013   2.55995
   R80        1.91026  -0.00027   0.00000  -0.00030  -0.00030   1.90996
   R81        1.93765  -0.00095   0.00057  -0.00047   0.00010   1.93775
   R82        2.07590  -0.00037   0.00000  -0.00033  -0.00033   2.07557
   R83        2.07342  -0.00022  -0.00018  -0.00021  -0.00038   2.07304
   R84        2.07541  -0.00018  -0.00006  -0.00007  -0.00013   2.07529
    A1        1.92615   0.00009  -0.00006   0.00023   0.00017   1.92631
    A2        1.93897   0.00000   0.00002  -0.00015  -0.00013   1.93885
    A3        1.93855  -0.00004  -0.00003  -0.00001  -0.00004   1.93852
    A4        1.89870  -0.00006  -0.00030  -0.00017  -0.00047   1.89823
    A5        1.88226  -0.00002  -0.00011   0.00019   0.00008   1.88233
    A6        1.87740   0.00003   0.00048  -0.00009   0.00039   1.87778
    A7        1.97318  -0.00005  -0.00074   0.00047  -0.00027   1.97291
    A8        1.91184   0.00002   0.00017  -0.00019  -0.00002   1.91181
    A9        1.90498   0.00004   0.00009   0.00013   0.00023   1.90521
   A10        1.90105   0.00000   0.00047  -0.00044   0.00003   1.90108
   A11        1.89520   0.00000   0.00002   0.00012   0.00013   1.89533
   A12        1.87503   0.00000   0.00002  -0.00011  -0.00009   1.87494
   A13        1.98467  -0.00017  -0.00027  -0.00057  -0.00081   1.98386
   A14        1.94409  -0.00002  -0.00010   0.00024   0.00013   1.94422
   A15        1.91677   0.00003   0.00079  -0.00072   0.00006   1.91683
   A16        1.89048   0.00010  -0.00054   0.00062   0.00007   1.89055
   A17        1.86548   0.00005   0.00009   0.00002   0.00010   1.86558
   A18        1.85636   0.00003   0.00005   0.00048   0.00053   1.85689
   A19        2.12776   0.00005   0.00170   0.00005   0.00176   2.12952
   A20        2.01940  -0.00007  -0.00148   0.00001  -0.00149   2.01790
   A21        2.13591   0.00003  -0.00018  -0.00009  -0.00027   2.13564
   A22        1.79261  -0.00007  -0.00315  -0.00150  -0.00463   1.78798
   A23        1.86635   0.00017   0.00370   0.00181   0.00551   1.87186
   A24        1.93871   0.00002   0.00008   0.00007   0.00015   1.93886
   A25        1.92280   0.00003   0.00009  -0.00005   0.00005   1.92285
   A26        1.94105   0.00000   0.00005  -0.00007  -0.00001   1.94103
   A27        1.88630  -0.00001   0.00024   0.00015   0.00039   1.88668
   A28        1.89108  -0.00002  -0.00013  -0.00003  -0.00017   1.89091
   A29        1.88203  -0.00002  -0.00034  -0.00007  -0.00041   1.88161
   A30        1.96626   0.00009   0.00006  -0.00041  -0.00034   1.96592
   A31        1.90278   0.00000   0.00027   0.00017   0.00045   1.90323
   A32        1.90986  -0.00005  -0.00025   0.00003  -0.00023   1.90962
   A33        1.90647  -0.00002  -0.00011   0.00018   0.00006   1.90653
   A34        1.91686  -0.00004   0.00013  -0.00006   0.00007   1.91693
   A35        1.85844   0.00001  -0.00011   0.00012   0.00001   1.85845
   A36        2.30892   0.00017   0.00010  -0.00016  -0.00004   2.30888
   A37        2.14479  -0.00011  -0.00008   0.00021   0.00012   2.14491
   A38        1.82916  -0.00005  -0.00001  -0.00006  -0.00007   1.82909
   A39        1.91355   0.00003  -0.00012   0.00012   0.00001   1.91356
   A40        2.26310  -0.00014   0.00025  -0.00050  -0.00025   2.26285
   A41        2.10629   0.00011  -0.00016   0.00040   0.00023   2.10652
   A42        1.90097   0.00002   0.00019   0.00002   0.00020   1.90117
   A43        2.18894  -0.00003  -0.00020  -0.00007  -0.00027   2.18867
   A44        2.19312   0.00001   0.00003   0.00007   0.00010   2.19322
   A45        1.91398   0.00002  -0.00018  -0.00010  -0.00027   1.91371
   A46        2.18054   0.00001  -0.00002   0.00016   0.00014   2.18068
   A47        2.18840  -0.00003   0.00022  -0.00006   0.00015   2.18855
   A48        1.86708  -0.00002   0.00012   0.00004   0.00014   1.86723
   A49        2.13973   0.00008   0.00190   0.00035   0.00224   2.14197
   A50        2.25144  -0.00005  -0.00410  -0.00065  -0.00480   2.24665
   A51        1.94100  -0.00001   0.00001  -0.00008  -0.00006   1.94093
   A52        1.94084   0.00001  -0.00003   0.00007   0.00004   1.94088
   A53        1.92392  -0.00004   0.00001  -0.00003  -0.00002   1.92390
   A54        1.89049   0.00001   0.00005   0.00000   0.00005   1.89054
   A55        1.88188   0.00002   0.00009   0.00005   0.00014   1.88202
   A56        1.88366   0.00002  -0.00014   0.00000  -0.00014   1.88352
   A57        1.96933   0.00001  -0.00021   0.00022   0.00000   1.96934
   A58        1.90463  -0.00001   0.00002  -0.00008  -0.00006   1.90457
   A59        1.90632  -0.00001   0.00009  -0.00003   0.00005   1.90638
   A60        1.90967   0.00000   0.00020  -0.00003   0.00017   1.90984
   A61        1.91360   0.00000  -0.00007  -0.00007  -0.00014   1.91347
   A62        1.85688   0.00001  -0.00001  -0.00003  -0.00004   1.85684
   A63        2.31418  -0.00017  -0.00051  -0.00006  -0.00058   2.31360
   A64        2.14224   0.00013   0.00036   0.00015   0.00052   2.14275
   A65        1.82673   0.00004   0.00015  -0.00008   0.00007   1.82680
   A66        1.91733  -0.00007  -0.00021   0.00002  -0.00019   1.91714
   A67        2.24908   0.00001   0.00037  -0.00010   0.00027   2.24935
   A68        2.11671   0.00006  -0.00015   0.00007  -0.00009   2.11663
   A69        1.89990  -0.00002  -0.00011   0.00009  -0.00002   1.89988
   A70        2.18939   0.00001   0.00020  -0.00008   0.00012   2.18952
   A71        2.19375   0.00001  -0.00006  -0.00005  -0.00011   2.19364
   A72        1.91589   0.00001  -0.00004   0.00002  -0.00002   1.91587
   A73        2.18481  -0.00003   0.00040   0.00003   0.00043   2.18524
   A74        2.18216   0.00002  -0.00035  -0.00001  -0.00036   2.18180
   A75        1.86494   0.00004   0.00021  -0.00006   0.00015   1.86509
   A76        2.15680   0.00010  -0.00379  -0.00062  -0.00442   2.15237
   A77        2.25821  -0.00014   0.00357   0.00049   0.00407   2.26228
   A78        1.76566  -0.00008   0.00024   0.00005   0.00026   1.76592
   A79        2.04158  -0.00015  -0.00091  -0.00038  -0.00135   2.04023
   A80        2.05164   0.00030   0.00732   0.00314   0.01047   2.06211
   A81        2.03076   0.00021  -0.00288  -0.00132  -0.00419   2.02657
   A82        2.12832   0.00001   0.00001   0.00008   0.00008   2.12840
   A83        2.11056  -0.00007   0.00003  -0.00025  -0.00021   2.11035
   A84        2.04415   0.00006  -0.00005   0.00019   0.00015   2.04430
   A85        2.38783  -0.00004   0.00405   0.00118   0.00525   2.39308
   A86        2.14893   0.00006   0.00026  -0.00014   0.00009   2.14902
   A87        2.06675  -0.00004  -0.00019   0.00017   0.00000   2.06676
   A88        2.06520  -0.00002   0.00007   0.00006   0.00015   2.06535
   A89        1.99520  -0.00011  -0.00036  -0.00003  -0.00041   1.99478
   A90        1.90736   0.00005  -0.00010  -0.00010  -0.00022   1.90714
   A91        1.89652  -0.00002  -0.00001   0.00008   0.00009   1.89661
   A92        1.81607   0.00009  -0.00046  -0.00022  -0.00067   1.81541
   A93        1.94045   0.00005  -0.00008   0.00041   0.00033   1.94078
   A94        1.90550  -0.00006   0.00109  -0.00017   0.00091   1.90641
   A95        2.10723   0.00003   0.00020  -0.00001   0.00016   2.10739
   A96        2.02388  -0.00002  -0.00051  -0.00041  -0.00090   2.02298
   A97        2.15027   0.00000   0.00026   0.00040   0.00068   2.15094
   A98        2.00324  -0.00027  -0.00575  -0.00489  -0.01066   1.99259
   A99        2.06223  -0.00015   0.00031  -0.00022   0.00008   2.06231
   A100       2.15713   0.00019  -0.00039   0.00053   0.00013   2.15727
   A101       2.04577  -0.00002  -0.00078  -0.00010  -0.00088   2.04488
   A102       1.89697  -0.00011   0.00041   0.00007   0.00047   1.89745
   A103       1.91525  -0.00004  -0.00074  -0.00054  -0.00128   1.91398
   A104       1.90637   0.00003   0.00038   0.00052   0.00090   1.90726
   A105       1.89434   0.00011   0.00012   0.00032   0.00043   1.89478
   A106       1.91737   0.00012   0.00029   0.00049   0.00078   1.91814
   A107       1.93317  -0.00011  -0.00044  -0.00084  -0.00128   1.93189
   A108       1.90279  -0.00005   0.00025  -0.00015   0.00010   1.90289
   A109       1.90608   0.00001   0.00001  -0.00003  -0.00002   1.90607
   A110       1.97687  -0.00001  -0.00005   0.00003  -0.00002   1.97684
   A111       1.87447   0.00001  -0.00011   0.00000  -0.00011   1.87435
   A112       1.89340   0.00003   0.00005   0.00013   0.00018   1.89358
   A113       1.90749   0.00000  -0.00014   0.00002  -0.00012   1.90736
   A114       1.81611  -0.00007   0.00200   0.00092   0.00290   1.81901
   A115       1.69470  -0.00018   0.00255   0.00150   0.00408   1.69878
   A116       1.59228  -0.00012   0.00337   0.00136   0.00473   1.59702
   A117       1.61894   0.00018   0.00293   0.00172   0.00466   1.62360
   A118       1.51548  -0.00015   0.00181  -0.00091   0.00089   1.51637
   A119       1.44434  -0.00024  -0.00191  -0.00175  -0.00364   1.44070
   A120       1.51669  -0.00006  -0.00108  -0.00086  -0.00196   1.51473
   A121       1.64833   0.00018  -0.00236   0.00080  -0.00159   1.64674
   A122       1.33279   0.00049  -0.00242  -0.00057  -0.00300   1.32979
   A123       1.57930   0.00003  -0.00102  -0.00029  -0.00134   1.57796
   A124       1.45778   0.00002  -0.00552  -0.00183  -0.00736   1.45042
   A125       1.62595  -0.00008  -0.00103  -0.00120  -0.00223   1.62372
   A126       1.83675  -0.00006  -0.00016  -0.00018  -0.00034   1.83641
   A127       1.93138   0.00013  -0.00061   0.00061   0.00000   1.93138
   A128       1.92244   0.00004   0.00067   0.00010   0.00076   1.92320
   A129       1.87613   0.00008   0.00078   0.00031   0.00109   1.87722
   A130       1.90430   0.00005  -0.00024   0.00020  -0.00004   1.90426
   A131       1.98604  -0.00023  -0.00041  -0.00097  -0.00139   1.98465
   A132       1.91904   0.00009   0.00091   0.00066   0.00158   1.92062
   A133       1.92338  -0.00011   0.00027  -0.00052  -0.00025   1.92313
   A134       2.04324   0.00000  -0.00065   0.00007  -0.00058   2.04266
   A135       1.85542   0.00010  -0.00131   0.00036  -0.00095   1.85447
   A136       1.85317  -0.00010   0.00084  -0.00085  -0.00002   1.85316
   A137       1.85934   0.00004  -0.00017   0.00030   0.00012   1.85947
   A138       2.38189  -0.00012   0.00035   0.00007   0.00042   2.38231
   A139       2.08837   0.00005   0.00022  -0.00027  -0.00006   2.08831
   A140       2.08259  -0.00032  -0.00038  -0.00018  -0.00056   2.08202
   A141       2.11191   0.00027   0.00019   0.00046   0.00064   2.11255
   A142       2.10236  -0.00002  -0.00074  -0.00073  -0.00146   2.10090
   A143       2.08103  -0.00004   0.00102   0.00037   0.00140   2.08242
   A144       2.08268   0.00002  -0.00075  -0.00019  -0.00094   2.08174
   A145       1.93215  -0.00016  -0.00050  -0.00019  -0.00069   1.93147
   A146       1.93480   0.00001   0.00015   0.00029   0.00044   1.93523
   A147       1.94886   0.00018   0.00077  -0.00017   0.00060   1.94946
   A148       1.87954   0.00008  -0.00018   0.00018   0.00000   1.87955
   A149       1.88175  -0.00002  -0.00097   0.00019  -0.00078   1.88097
   A150       1.88420  -0.00010   0.00070  -0.00029   0.00040   1.88460
   A151       2.96423  -0.00027   0.00196   0.00112   0.00309   2.96732
   A152       3.26045  -0.00031   0.00009  -0.00083  -0.00075   3.25971
   A153       3.51081  -0.00025   0.00455   0.00241   0.00698   3.51779
   A154       3.21122   0.00005   0.00631   0.00308   0.00939   3.22062
   A155       3.13006   0.00000   0.00117   0.00011   0.00128   3.13133
   A156       3.24030   0.00011   0.00188   0.00053   0.00243   3.24273
   A157       3.17078  -0.00003   0.00087   0.00043   0.00128   3.17206
   A158       3.23701   0.00020  -0.00242   0.00102  -0.00140   3.23561
    D1        1.06649   0.00000  -0.00049  -0.00087  -0.00135   1.06514
    D2       -3.09316  -0.00002  -0.00026  -0.00125  -0.00151  -3.09467
    D3       -1.04470   0.00001  -0.00008  -0.00142  -0.00150  -1.04620
    D4       -1.04106   0.00002  -0.00009  -0.00071  -0.00079  -1.04185
    D5        1.08247  -0.00001   0.00014  -0.00109  -0.00095   1.08152
    D6        3.13094   0.00003   0.00032  -0.00126  -0.00094   3.13000
    D7       -3.13005   0.00001  -0.00068  -0.00049  -0.00117  -3.13122
    D8       -1.00652  -0.00001  -0.00045  -0.00087  -0.00133  -1.00785
    D9        1.04195   0.00002  -0.00028  -0.00103  -0.00132   1.04063
   D10       -1.19318   0.00001   0.00113  -0.00083   0.00028  -1.19290
   D11        0.94884  -0.00001   0.00014  -0.00026  -0.00012   0.94872
   D12        3.00075   0.00003   0.00063   0.00003   0.00065   3.00140
   D13        2.96041   0.00002   0.00107  -0.00059   0.00047   2.96088
   D14       -1.18075   0.00000   0.00008  -0.00002   0.00007  -1.18069
   D15        0.87116   0.00004   0.00057   0.00027   0.00084   0.87200
   D16        0.92354   0.00002   0.00077  -0.00028   0.00049   0.92402
   D17        3.06556   0.00001  -0.00022   0.00030   0.00008   3.06564
   D18       -1.16572   0.00004   0.00028   0.00058   0.00086  -1.16486
   D19       -0.43895  -0.00006  -0.00065  -0.00609  -0.00674  -0.44569
   D20        2.71865  -0.00011  -0.00289  -0.00341  -0.00629   2.71236
   D21       -2.61015   0.00001   0.00008  -0.00647  -0.00640  -2.61655
   D22        0.54745  -0.00004  -0.00217  -0.00379  -0.00595   0.54150
   D23        1.67915  -0.00009   0.00024  -0.00733  -0.00710   1.67206
   D24       -1.44643  -0.00014  -0.00200  -0.00465  -0.00665  -1.45308
   D25       -3.10877   0.00009  -0.00731   0.00212  -0.00515  -3.11392
   D26        0.01574   0.00014  -0.00493  -0.00074  -0.00564   0.01010
   D27       -3.12993  -0.00008   0.00873  -0.00202   0.00672  -3.12320
   D28        0.02776  -0.00013   0.00645   0.00067   0.00715   0.03491
   D29       -0.13772  -0.00014   0.00073   0.00081   0.00155  -0.13617
   D30       -0.12399   0.00002  -0.00471  -0.00015  -0.00488  -0.12887
   D31        2.07237  -0.00013  -0.00065   0.00166   0.00108   2.07345
   D32       -1.03879   0.00000   0.00089   0.00008   0.00096  -1.03783
   D33        1.08060   0.00003   0.00098   0.00015   0.00113   1.08173
   D34        3.10675   0.00002   0.00086   0.00041   0.00127   3.10801
   D35       -3.12839  -0.00002   0.00047  -0.00013   0.00034  -3.12805
   D36       -1.00901   0.00001   0.00056  -0.00005   0.00051  -1.00849
   D37        1.01714  -0.00001   0.00044   0.00020   0.00065   1.01779
   D38        1.06902  -0.00002   0.00080   0.00004   0.00084   1.06985
   D39       -3.09478   0.00002   0.00089   0.00011   0.00100  -3.09378
   D40       -1.06864   0.00000   0.00077   0.00037   0.00114  -1.06749
   D41       -0.06267  -0.00001  -0.01212  -0.00764  -0.01974  -0.08242
   D42        3.04752   0.00001  -0.01125  -0.00791  -0.01915   3.02836
   D43       -2.17996  -0.00005  -0.01243  -0.00770  -0.02013  -2.20009
   D44        0.93023  -0.00003  -0.01156  -0.00798  -0.01954   0.91069
   D45        2.07104  -0.00003  -0.01231  -0.00792  -0.02023   2.05082
   D46       -1.10196  -0.00001  -0.01144  -0.00820  -0.01963  -1.12159
   D47        3.10757   0.00011   0.00026   0.00283   0.00311   3.11068
   D48       -0.00999   0.00007   0.00161   0.00212   0.00375  -0.00624
   D49       -0.00674   0.00010  -0.00049   0.00307   0.00259  -0.00415
   D50       -3.12431   0.00005   0.00086   0.00236   0.00323  -3.12107
   D51       -3.10942  -0.00010  -0.00028  -0.00239  -0.00268  -3.11210
   D52        0.01368  -0.00006   0.00072  -0.00129  -0.00056   0.01311
   D53        0.00814  -0.00008   0.00039  -0.00260  -0.00222   0.00592
   D54        3.13124  -0.00004   0.00139  -0.00150  -0.00011   3.13113
   D55        0.00292  -0.00009   0.00042  -0.00244  -0.00203   0.00088
   D56       -2.92006  -0.00012   0.01005  -0.00125   0.00885  -2.91121
   D57        3.12300  -0.00005  -0.00078  -0.00182  -0.00262   3.12038
   D58        0.20002  -0.00008   0.00885  -0.00063   0.00827   0.20829
   D59       -0.00670   0.00003  -0.00014   0.00119   0.00105  -0.00565
   D60        3.11159   0.00003   0.00048   0.00106   0.00156   3.11315
   D61       -3.12975  -0.00001  -0.00114   0.00008  -0.00107  -3.13081
   D62       -0.01145  -0.00001  -0.00052  -0.00004  -0.00055  -0.01201
   D63        0.00236   0.00003  -0.00016   0.00074   0.00058   0.00294
   D64        2.90662   0.00009  -0.00961  -0.00037  -0.00993   2.89670
   D65       -3.11581   0.00004  -0.00078   0.00086   0.00006  -3.11575
   D66       -0.21154   0.00009  -0.01024  -0.00025  -0.01044  -0.22198
   D67       -1.95777  -0.00003   0.00359  -0.00054   0.00306  -1.95471
   D68        1.15463   0.00000   0.00272  -0.00097   0.00178   1.15641
   D69        2.80627   0.00016   0.00086   0.00006   0.00092   2.80719
   D70       -0.43074  -0.00004   0.00327  -0.00096   0.00232  -0.42842
   D71        1.45400  -0.00008   0.01472   0.00079   0.01550   1.46950
   D72       -1.71678  -0.00005   0.01384   0.00037   0.01421  -1.70257
   D73       -0.06515   0.00011   0.01198   0.00139   0.01336  -0.05179
   D74        2.98103  -0.00009   0.01439   0.00037   0.01476   2.99579
   D75       -1.05797   0.00000   0.00084   0.00017   0.00101  -1.05696
   D76        3.09841  -0.00001   0.00071   0.00012   0.00083   3.09924
   D77        1.07507  -0.00001   0.00067   0.00021   0.00088   1.07595
   D78        1.05049   0.00000   0.00090   0.00016   0.00106   1.05155
   D79       -1.07631   0.00000   0.00077   0.00011   0.00088  -1.07543
   D80       -3.09965   0.00000   0.00073   0.00020   0.00093  -3.09873
   D81        3.13892   0.00001   0.00071   0.00018   0.00089   3.13981
   D82        1.01211   0.00000   0.00059   0.00013   0.00071   1.01283
   D83       -1.01123   0.00001   0.00054   0.00022   0.00076  -1.01047
   D84        0.04363   0.00004  -0.00577  -0.00003  -0.00579   0.03783
   D85       -3.08748   0.00001  -0.00528  -0.00097  -0.00625  -3.09373
   D86        2.16758   0.00004  -0.00574   0.00000  -0.00574   2.16184
   D87       -0.96352   0.00001  -0.00526  -0.00095  -0.00621  -0.96973
   D88       -2.08532   0.00005  -0.00568  -0.00009  -0.00577  -2.09108
   D89        1.06676   0.00002  -0.00520  -0.00103  -0.00623   1.06054
   D90       -3.13117   0.00004  -0.00013   0.00103   0.00090  -3.13028
   D91       -0.00149  -0.00003   0.00099  -0.00081   0.00019  -0.00130
   D92        0.00130   0.00006  -0.00055   0.00185   0.00130   0.00260
   D93        3.13099   0.00000   0.00057   0.00002   0.00059   3.13158
   D94        3.13172  -0.00006   0.00021  -0.00186  -0.00166   3.13006
   D95        0.00763  -0.00002  -0.00107  -0.00011  -0.00118   0.00646
   D96       -0.00189  -0.00008   0.00058  -0.00258  -0.00200  -0.00390
   D97       -3.12598  -0.00004  -0.00070  -0.00083  -0.00152  -3.12750
   D98       -0.00023  -0.00002   0.00032  -0.00044  -0.00012  -0.00035
   D99        3.06211  -0.00007   0.00034  -0.00264  -0.00229   3.05982
   D100      -3.13097   0.00004  -0.00071   0.00123   0.00052  -3.13045
   D101      -0.06863  -0.00001  -0.00069  -0.00097  -0.00165  -0.07028
   D102       0.00185   0.00007  -0.00041   0.00244   0.00204   0.00389
   D103      -3.11331   0.00000  -0.00113   0.00119   0.00006  -3.11325
   D104       3.12588   0.00003   0.00088   0.00068   0.00156   3.12744
   D105       0.01073  -0.00004   0.00015  -0.00057  -0.00042   0.01031
   D106      -0.00100  -0.00003   0.00006  -0.00123  -0.00118  -0.00217
   D107      -3.05714   0.00001   0.00050   0.00121   0.00172  -3.05542
   D108       3.11421   0.00004   0.00080   0.00002   0.00081   3.11502
   D109       0.05806   0.00008   0.00124   0.00246   0.00370   0.06177
   D110       0.33246   0.00016  -0.00074   0.00580   0.00506   0.33753
   D111       1.91158   0.00000   0.00310   0.00693   0.01003   1.92161
   D112      -2.90784   0.00005  -0.00262   0.00527   0.00264  -2.90520
   D113      -1.27447  -0.00001  -0.00341   0.00428   0.00088  -1.27359
   D114      -2.90732   0.00011  -0.00100   0.00303   0.00204  -2.90528
   D115      -1.32821  -0.00005   0.00284   0.00416   0.00700  -1.32121
   D116       0.13556   0.00000  -0.00288   0.00250  -0.00039   0.13517
   D117       1.76893  -0.00006  -0.00366   0.00151  -0.00215   1.76678
   D118       0.13370   0.00007   0.00100  -0.00058   0.00041   0.13411
   D119      -2.11795  -0.00017  -0.00813  -0.00447  -0.01258  -2.13053
   D120      -0.10896   0.00002   0.00959   0.00756   0.01715  -0.09181
   D121      -1.71115   0.00014   0.00628   0.00596   0.01224  -1.69892
   D122       3.13690   0.00011   0.01166   0.00812   0.01978  -3.12650
   D123       1.51142   0.00020   0.01246   0.00928   0.02173   1.53315
   D124      -2.21561  -0.00001   0.00353   0.00500   0.00851  -2.20710
   D125       2.46538   0.00011   0.00022   0.00340   0.00359   2.46897
   D126       1.03025   0.00008   0.00559   0.00556   0.01114   1.04139
   D127      -0.59523   0.00017   0.00639   0.00672   0.01309  -0.58214
   D128       0.85395  -0.00005   0.00470   0.00077   0.00546   0.85940
   D129      -2.30727  -0.00007   0.00429   0.00219   0.00646  -2.30082
   D130       0.11333  -0.00011  -0.00324  -0.00071  -0.00398   0.10935
   D131      -3.10244  -0.00009  -0.00091   0.00091  -0.00001  -3.10245
   D132      -3.00935  -0.00010  -0.00285  -0.00207  -0.00494  -3.01428
   D133       0.05807  -0.00008  -0.00051  -0.00045  -0.00097   0.05710
   D134      -1.14732   0.00001   0.00298   0.00068   0.00366  -1.14366
   D135       0.89594   0.00001   0.00299   0.00058   0.00357   0.89951
   D136       3.02608   0.00001   0.00278   0.00061   0.00338   3.02946
   D137       1.97556  -0.00001   0.00259   0.00203   0.00461   1.98018
   D138      -2.26437  -0.00001   0.00260   0.00193   0.00452  -2.25985
   D139      -0.13422   0.00000   0.00239   0.00195   0.00434  -0.12989
   D140       3.07753  -0.00002  -0.00067   0.00026  -0.00044   3.07710
   D141       1.26221   0.00004  -0.00252  -0.00058  -0.00311   1.25910
   D142      -1.50887  -0.00021   0.00208   0.00190   0.00398  -1.50488
   D143      -0.18745   0.00027  -0.00065   0.00101   0.00036  -0.18709
   D144      -0.07241   0.00001  -0.00301  -0.00691  -0.00987  -0.08228
   D145      -1.54287  -0.00011   0.00026  -0.00174  -0.00147  -1.54434
   D146       0.48396  -0.00003  -0.00060  -0.00210  -0.00271   0.48125
   D147       2.56169  -0.00008   0.00064  -0.00232  -0.00168   2.56001
   D148       1.67284  -0.00013  -0.00207  -0.00336  -0.00543   1.66741
   D149      -2.58351  -0.00005  -0.00293  -0.00372  -0.00666  -2.59018
   D150      -0.50578  -0.00010  -0.00168  -0.00394  -0.00563  -0.51142
   D151       0.78311   0.00005  -0.00525  -0.00314  -0.00842   0.77469
   D152      -2.42107   0.00006  -0.00606  -0.00342  -0.00952  -2.43059
   D153      -1.29597  -0.00002  -0.00463  -0.00286  -0.00749  -1.30346
   D154       1.78303   0.00000  -0.00544  -0.00314  -0.00859   1.77444
   D155       2.93826  -0.00002  -0.00561  -0.00273  -0.00835   2.92992
   D156      -0.26592  -0.00001  -0.00642  -0.00301  -0.00945  -0.27537
   D157       0.80233  -0.00008   0.00465   0.00298   0.00758   0.80991
   D158      -2.27200  -0.00009   0.00555   0.00331   0.00883  -2.26318
   D159       0.00569  -0.00004  -0.00423   0.00019  -0.00404   0.00165
   D160      -2.92691  -0.00016   0.00085  -0.00100  -0.00015  -2.92706
   D161       3.08298  -0.00003  -0.00507  -0.00012  -0.00519   3.07779
   D162       0.15038  -0.00015   0.00001  -0.00131  -0.00130   0.14908
   D163      -2.61012   0.00000  -0.00663  -0.00223  -0.00888  -2.61900
   D164       0.59776  -0.00002  -0.00462  -0.00137  -0.00597   0.59178
   D165      -1.08100  -0.00013  -0.00391  -0.00275  -0.00665  -1.08765
   D166       2.16392   0.00006  -0.00556  -0.00141  -0.00697   2.15695
   D167      -2.96872   0.00007   0.01208   0.00727   0.01935  -2.94937
   D168      -0.89963   0.00011   0.01203   0.00738   0.01941  -0.88022
   D169       1.22269  -0.00003   0.01126   0.00633   0.01760   1.24028
   D170       0.38004  -0.00004   0.01700   0.00610   0.02310   0.40314
   D171       2.44913   0.00000   0.01695   0.00621   0.02316   2.47229
   D172      -1.71174  -0.00013   0.01618   0.00516   0.02134  -1.69040
   D173       3.13028   0.00005  -0.00228  -0.00741  -0.00968   3.12059
   D174      -1.33883  -0.00002  -0.00044  -0.00659  -0.00706  -1.34589
   D175       1.43502   0.00023  -0.00484  -0.00892  -0.01377   1.42125
   D176       0.10212  -0.00026  -0.00236  -0.00833  -0.01070   0.09142
   D177       1.07735  -0.00001   0.00678  -0.00112   0.00565   1.08300
   D178       3.11703   0.00009   0.00588  -0.00060   0.00528   3.12231
   D179      -1.03846   0.00005   0.00539  -0.00058   0.00481  -1.03365
   D180      -0.91960  -0.00006   0.00685  -0.00140   0.00545  -0.91415
   D181       1.12009   0.00005   0.00595  -0.00088   0.00507   1.12517
   D182      -3.03540   0.00000   0.00546  -0.00085   0.00460  -3.03080
   D183      -3.03031  -0.00003   0.00686  -0.00125   0.00561  -3.02470
   D184      -0.99063   0.00008   0.00597  -0.00073   0.00524  -0.98539
   D185       1.13706   0.00003   0.00547  -0.00071   0.00476   1.14183
   D186      -3.06604   0.00002   0.01246   0.00036   0.01282  -3.05322
   D187      -0.98131   0.00002   0.01201   0.00065   0.01266  -0.96864
   D188       1.12037   0.00002   0.01352   0.00036   0.01388   1.13425
   D189      -1.05806   0.00000   0.01251   0.00031   0.01282  -1.04524
   D190       1.02667   0.00000   0.01206   0.00060   0.01266   1.03934
   D191       3.12835   0.00001   0.01356   0.00031   0.01388  -3.14096
   D192       1.03683  -0.00002   0.01306   0.00021   0.01327   1.05010
   D193       3.12156  -0.00001   0.01261   0.00050   0.01311   3.13468
   D194      -1.05994  -0.00001   0.01411   0.00022   0.01433  -1.04562
   D195      -2.63303   0.00007  -0.00316   0.00784   0.00468  -2.62836
   D196       0.53555   0.00009  -0.00426   0.00773   0.00347   0.53902
   D197       1.50022   0.00004  -0.00459   0.00760   0.00301   1.50323
   D198      -1.61439   0.00005  -0.00569   0.00749   0.00181  -1.61258
   D199      -0.47241  -0.00005  -0.00340   0.00744   0.00404  -0.46836
   D200       2.69617  -0.00003  -0.00450   0.00734   0.00284   2.69901
   D201      -3.05076   0.00009   0.00437   0.00461   0.00898  -3.04178
   D202       0.06338   0.00006   0.00549   0.00470   0.01019   0.07357
   D203       0.03512   0.00001  -0.00305   0.00454   0.00149   0.03661
   D204       2.97767  -0.00019  -0.00567   0.00136  -0.00431   2.97335
   D205      -3.07912   0.00003  -0.00417   0.00445   0.00028  -3.07884
   D206      -0.13657  -0.00018  -0.00679   0.00126  -0.00552  -0.14209
         Item               Value     Threshold  Converged?
 Maximum Force            0.000955     0.000450     NO 
 RMS     Force            0.000113     0.000300     YES
 Maximum Displacement     0.057015     0.001800     NO 
 RMS     Displacement     0.011831     0.001200     NO 
 Predicted change in Energy=-3.492185D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.585460   -1.283982    0.865903
      2          6           0        6.099561   -0.064706    0.070646
      3          6           0        5.167528    1.159610    0.173588
      4          6           0        3.823203    0.968900   -0.530910
      5          8           0        3.679514    0.160151   -1.500079
      6          8           0        2.815737    1.724254   -0.071316
      7          6           0        2.471919   -4.825993   -1.869628
      8          6           0        1.250765   -4.721123   -2.807097
      9          6           0        0.379089   -3.534939   -2.492643
     10          6           0        0.423301   -2.587011   -1.483043
     11          7           0       -0.714751   -3.157477   -3.292211
     12          6           0       -1.280357   -2.022734   -2.766084
     13          7           0       -0.611229   -1.654650   -1.665301
     14          6           0       -4.546472   -3.527747    2.308005
     15          6           0       -4.839026   -2.053501    2.656612
     16          6           0       -3.929805   -1.091744    1.938596
     17          6           0       -2.919417   -1.274369    1.007209
     18          7           0       -3.976633    0.297952    2.145103
     19          6           0       -3.019076    0.896291    1.360490
     20          7           0       -2.363608   -0.034177    0.658037
     21          1           0        4.608666   -1.605945    0.482498
     22          1           0        5.484664   -1.045220    1.935524
     23          1           0        6.277110   -2.131888    0.779056
     24          1           0        7.098777    0.216278    0.433501
     25          1           0        6.199411   -0.340337   -0.986178
     26          1           0        4.973537    1.428496    1.220422
     27          1           0        5.649226    2.035549   -0.288092
     28          1           0        3.100079   -3.930151   -1.938384
     29          1           0        3.084178   -5.692768   -2.142245
     30          1           0        2.160853   -4.950165   -0.824911
     31          1           0        1.601955   -4.647354   -3.847451
     32          1           0        0.659080   -5.647030   -2.742147
     33          1           0        1.115167   -2.487184   -0.664195
     34          1           0       -1.023267   -3.637509   -4.128243
     35          1           0       -2.120637   -1.498188   -3.190357
     36          1           0       -4.681512   -3.716303    1.235903
     37          1           0       -3.520392   -3.803614    2.579996
     38          1           0       -5.228990   -4.188637    2.853436
     39          1           0       -4.736037   -1.912685    3.743191
     40          1           0       -5.887237   -1.824301    2.411749
     41          1           0       -2.552176   -2.192014    0.579354
     42          1           0       -4.602401    0.776216    2.780817
     43          1           0       -2.810239    1.952749    1.332677
     44          8           0        0.948946    1.015424   -1.458312
     45          1           0        1.479985    0.452027   -2.064200
     46          1           0        1.765210    1.420143   -0.757630
     47          6           0       -2.745625    2.104365   -2.271312
     48          8           0       -2.095611    1.025440   -2.117448
     49          7           0       -2.153299    3.327938   -2.149891
     50          6           0       -0.709269    3.504608   -1.967273
     51          6           0       -0.251431    3.487944   -0.502695
     52          8           0       -0.701089    2.611840    0.312739
     53          7           0        0.694151    4.393045   -0.169653
     54          1           0       -0.179777    2.655598   -2.421268
     55          1           0       -0.403223    4.429797   -2.467419
     56          1           0       -2.730189    4.154952   -2.249610
     57          1           0        1.035704    5.016626   -0.892885
     58          6           0        1.443205    4.361916    1.102658
     59          1           0        1.994788    5.300455    1.208225
     60          1           0        0.743423    4.272773    1.940106
     61          1           0        2.142880    3.516825    1.090518
     62          6           0       -4.220123    2.081925   -2.624138
     63          1           0       -4.341878    1.648686   -3.623972
     64          1           0       -4.749202    1.432531   -1.919511
     65          1           0       -4.681520    3.074645   -2.617297
     66         30           0       -0.691999    0.171468   -0.625837
     67          6           0        1.881390   -0.716554    4.455391
     68          1           0        2.149906    0.327283    4.686626
     69          1           0        2.684192   -1.324508    4.893349
     70          6           0        1.894027   -0.957546    2.928395
     71          1           0        2.905908   -0.790942    2.528546
     72          1           0        1.645335   -2.002019    2.708268
     73          8           0        0.490059   -0.567495    0.992253
     74          6           0        0.958366   -0.102117    2.084902
     75          7           0        0.660449    1.154650    2.493448
     76          1           0        1.079508    1.532198    3.332122
     77          1           0        0.155046    1.782168    1.859208
     78          6           0        0.542867   -1.084628    5.130955
     79          1           0        0.312401   -2.147967    4.980770
     80          1           0        0.587368   -0.902619    6.211839
     81          1           0       -0.292221   -0.499759    4.722806
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0936563      0.0765165      0.0704056
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4800.2477893076 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33047 LenP2D=  118961.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002406    0.001295    0.000842 Ang=   0.33 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98530353     A.U. after   10 cycles
            NFock= 10  Conv=0.78D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33047 LenP2D=  118961.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000021923   -0.000235205   -0.000019274
      3        6           0.000224052    0.000224279   -0.000103777
      4        6          -0.000191970    0.000299225    0.000052444
      5        8          -0.000077405   -0.000262694   -0.000047150
      6        8           0.000114408   -0.000446893   -0.000115206
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000070483   -0.000016774    0.000060099
      9        6          -0.000249393    0.000170415    0.000013156
     10        6           0.000270386   -0.000047913   -0.000236289
     11        7           0.000177237   -0.000125627   -0.000040081
     12        6           0.000039660   -0.000240348   -0.000136279
     13        7           0.000019098    0.000445392    0.000458339
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000023375   -0.000025631    0.000082631
     16        6           0.000139847    0.000239446   -0.000206686
     17        6          -0.000077431    0.000047714    0.000138550
     18        7          -0.000080580   -0.000192871   -0.000069323
     19        6          -0.000180724    0.000096417    0.000101232
     20        7           0.000427617   -0.000336750    0.000058114
     21        1           0.000038644   -0.000061705   -0.000019687
     22        1           0.000035442   -0.000005929   -0.000033621
     23        1          -0.000010875    0.000009207    0.000002938
     24        1           0.000002942    0.000014858   -0.000043024
     25        1           0.000012737    0.000050322    0.000005674
     26        1          -0.000075911   -0.000005450    0.000056201
     27        1          -0.000057157   -0.000047784    0.000128157
     28        1           0.000011999   -0.000008098   -0.000016603
     29        1          -0.000009871   -0.000006631   -0.000016009
     30        1          -0.000003748    0.000004285    0.000000741
     31        1           0.000012783   -0.000040689   -0.000004558
     32        1           0.000000387    0.000015396   -0.000039560
     33        1          -0.000093059   -0.000020733    0.000102462
     34        1          -0.000023544    0.000019635    0.000016124
     35        1          -0.000073437    0.000067731    0.000014717
     36        1           0.000012214    0.000001410   -0.000005627
     37        1           0.000025288    0.000021402    0.000012440
     38        1           0.000025240    0.000024913   -0.000005708
     39        1           0.000009221    0.000025288   -0.000005631
     40        1           0.000003996   -0.000033231    0.000031801
     41        1           0.000024040   -0.000007192   -0.000062279
     42        1          -0.000012743   -0.000008250    0.000004083
     43        1           0.000060046    0.000063078   -0.000006892
     44        8           0.000480854   -0.000440200   -0.000022157
     45        1           0.000181922    0.000153217    0.000182208
     46        1          -0.000478102    0.000277598   -0.000277168
     47        6          -0.000093217    0.000237901   -0.000109964
     48        8           0.000235383   -0.000424674    0.000030646
     49        7          -0.000006069   -0.000056550    0.000055015
     50        6           0.000155147    0.000052217   -0.000125738
     51        6          -0.000163449    0.000242998    0.000016750
     52        8           0.000174320    0.000168424   -0.000634858
     53        7          -0.000088989   -0.000410613    0.000183858
     54        1          -0.000092250   -0.000034004    0.000060224
     55        1          -0.000030888   -0.000050530    0.000139287
     56        1           0.000008492   -0.000006012   -0.000071670
     57        1           0.000132296    0.000033534    0.000002622
     58        6          -0.000090447    0.000320399   -0.000199749
     59        1           0.000078334   -0.000008781    0.000083623
     60        1          -0.000007602   -0.000090170   -0.000000658
     61        1           0.000105686   -0.000101862   -0.000015171
     62        6           0.000042579   -0.000041527    0.000028531
     63        1          -0.000025046   -0.000008036   -0.000000616
     64        1          -0.000020681    0.000001704   -0.000003930
     65        1          -0.000011681    0.000002803   -0.000006994
     66       30          -0.000882948    0.000471481    0.000699934
     67        6          -0.000302985    0.000367003   -0.000143552
     68        1           0.000151582   -0.000395057    0.000039435
     69        1           0.000032178    0.000073707    0.000013770
     70        6          -0.000470858   -0.000259309    0.000430475
     71        1           0.000246164    0.000175821   -0.000175037
     72        1           0.000187413    0.000156575   -0.000178949
     73        8          -0.000127510   -0.000140686   -0.000527909
     74        6           0.000314083   -0.000068823    0.000444505
     75        7           0.000271067    0.000596129    0.000267433
     76        1           0.000087676    0.000016680    0.000062771
     77        1          -0.000430897   -0.000596920   -0.000412238
     78        6           0.000231401   -0.000286176    0.000055965
     79        1          -0.000098449    0.000252902   -0.000009017
     80        1           0.000050751    0.000054722    0.000091720
     81        1          -0.000094693    0.000002072   -0.000171076
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000882948 RMS     0.000192633

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000843326 RMS     0.000101562
 Search for a local minimum.
 Step number  34 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34
 DE= -5.24D-05 DEPred=-3.49D-05 R= 1.50D+00
 TightC=F SS=  1.41D+00  RLast= 1.34D-01 DXNew= 2.1213D+00 4.0303D-01
 Trust test= 1.50D+00 RLast= 1.34D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1
 ITU=  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00138   0.00189   0.00196   0.00230   0.00230
     Eigenvalues ---    0.00232   0.00263   0.00277   0.00363   0.00423
     Eigenvalues ---    0.00483   0.00508   0.00551   0.00655   0.00721
     Eigenvalues ---    0.00848   0.00931   0.00955   0.01042   0.01068
     Eigenvalues ---    0.01280   0.01339   0.01398   0.01438   0.01509
     Eigenvalues ---    0.01570   0.01644   0.01757   0.01820   0.01836
     Eigenvalues ---    0.01861   0.01938   0.01953   0.02084   0.02134
     Eigenvalues ---    0.02167   0.02238   0.02258   0.02285   0.02408
     Eigenvalues ---    0.02563   0.02769   0.02929   0.03145   0.03347
     Eigenvalues ---    0.03375   0.03492   0.03540   0.03795   0.03867
     Eigenvalues ---    0.04020   0.04051   0.04146   0.04599   0.04725
     Eigenvalues ---    0.04863   0.05138   0.05159   0.05386   0.05396
     Eigenvalues ---    0.05408   0.05422   0.05434   0.05453   0.05492
     Eigenvalues ---    0.05498   0.05523   0.05530   0.05734   0.05998
     Eigenvalues ---    0.06367   0.06897   0.06921   0.07089   0.07140
     Eigenvalues ---    0.07488   0.07550   0.07736   0.07873   0.08239
     Eigenvalues ---    0.08316   0.08584   0.09045   0.09303   0.09379
     Eigenvalues ---    0.09405   0.09547   0.09680   0.09792   0.10159
     Eigenvalues ---    0.10210   0.10552   0.10872   0.12119   0.12186
     Eigenvalues ---    0.12570   0.12760   0.12844   0.12895   0.13212
     Eigenvalues ---    0.13273   0.13962   0.14303   0.14770   0.14951
     Eigenvalues ---    0.15663   0.15822   0.15867   0.15952   0.15957
     Eigenvalues ---    0.15985   0.15990   0.15995   0.15996   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16009   0.16014   0.16018
     Eigenvalues ---    0.16022   0.16036   0.16072   0.16141   0.16185
     Eigenvalues ---    0.16295   0.16408   0.16586   0.17476   0.19111
     Eigenvalues ---    0.20202   0.21201   0.21360   0.21839   0.22024
     Eigenvalues ---    0.22069   0.22264   0.22475   0.22756   0.22890
     Eigenvalues ---    0.22977   0.23261   0.23483   0.23674   0.24476
     Eigenvalues ---    0.24754   0.24924   0.25133   0.25181   0.26661
     Eigenvalues ---    0.27734   0.27968   0.28127   0.28218   0.28272
     Eigenvalues ---    0.28517   0.28768   0.29443   0.29727   0.30705
     Eigenvalues ---    0.31312   0.31518   0.31800   0.32262   0.33582
     Eigenvalues ---    0.33631   0.33656   0.33671   0.33735   0.33753
     Eigenvalues ---    0.33779   0.33800   0.33859   0.33968   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34050   0.34067   0.34093
     Eigenvalues ---    0.34095   0.34120   0.34164   0.34170   0.34260
     Eigenvalues ---    0.34287   0.34299   0.34302   0.34371   0.34716
     Eigenvalues ---    0.35114   0.35766   0.36290   0.36305   0.36327
     Eigenvalues ---    0.36346   0.37095   0.37170   0.37241   0.37244
     Eigenvalues ---    0.37341   0.37533   0.37848   0.39256   0.39533
     Eigenvalues ---    0.40365   0.42415   0.42673   0.45164   0.45243
     Eigenvalues ---    0.45473   0.45574   0.45605   0.45622   0.47431
     Eigenvalues ---    0.48031   0.48737   0.49000   0.49195   0.49874
     Eigenvalues ---    0.54214   0.54919   0.55430   0.56520   0.57250
     Eigenvalues ---    0.71603   0.72822   0.75120   0.810741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.12409923D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38073    0.17069   -0.75418   -0.09586    0.29862
 Iteration  1 RMS(Cart)=  0.01183262 RMS(Int)=  0.00005022
 Iteration  2 RMS(Cart)=  0.00024968 RMS(Int)=  0.00001344
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001344
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00006   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00017   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00009   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00005   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00010   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91739  -0.00011   0.00022  -0.00020   0.00002   2.91741
    R2        2.07422   0.00004   0.00013  -0.00004   0.00009   2.07430
    R3        2.07978   0.00004  -0.00016   0.00006  -0.00009   2.07969
    R4        2.07428   0.00000  -0.00006  -0.00002  -0.00008   2.07420
    R5        2.91425   0.00002   0.00010   0.00013   0.00024   2.91448
    R6        2.07788   0.00002  -0.00011   0.00005  -0.00005   2.07783
    R7        2.07252   0.00000   0.00006  -0.00004   0.00002   2.07254
    R8        2.89066  -0.00014  -0.00043  -0.00018  -0.00061   2.89005
    R9        2.07508  -0.00007  -0.00019  -0.00013  -0.00031   2.07477
   R10        2.08080   0.00002   0.00001   0.00001   0.00002   2.08082
   R11        2.40078   0.00010  -0.00083  -0.00053  -0.00137   2.39941
   R12        2.53306  -0.00004   0.00116   0.00075   0.00193   2.53499
   R13        4.32634   0.00013   0.01402   0.01033   0.02433   4.35067
   R14        2.43996  -0.00011  -0.01334  -0.00846  -0.02178   2.41818
   R15        2.91598   0.00004   0.00006   0.00007   0.00014   2.91612
   R16        2.07168  -0.00001  -0.00003  -0.00005  -0.00009   2.07160
   R17        2.07051   0.00000  -0.00003   0.00001   0.00000   2.07050
   R18        2.07321   0.00000   0.00005  -0.00002   0.00002   2.07322
   R19        2.84448   0.00004  -0.00006   0.00006  -0.00002   2.84446
   R20        2.07965  -0.00002  -0.00005  -0.00005  -0.00010   2.07955
   R21        2.08008  -0.00002   0.00002  -0.00003  -0.00001   2.08007
   R22        2.61835   0.00000   0.00009  -0.00001   0.00006   2.61841
   R23        2.65792   0.00002  -0.00011   0.00006  -0.00003   2.65789
   R24        2.65422   0.00001  -0.00016  -0.00021  -0.00039   2.65383
   R25        2.03456  -0.00002   0.00008  -0.00002   0.00006   2.03461
   R26        2.59407  -0.00002  -0.00007   0.00002  -0.00004   2.59403
   R27        1.91279   0.00000   0.00001   0.00000   0.00001   1.91281
   R28        2.53177  -0.00006   0.00010  -0.00002   0.00007   2.53184
   R29        2.03637  -0.00002  -0.00002   0.00000  -0.00003   2.03635
   R30        3.97369  -0.00002  -0.00175  -0.00126  -0.00302   3.97067
   R31        2.91564  -0.00002  -0.00004   0.00005   0.00003   2.91567
   R32        2.07284   0.00000  -0.00002   0.00000  -0.00002   2.07283
   R33        2.07261  -0.00003   0.00000  -0.00003  -0.00003   2.07259
   R34        2.07018   0.00000   0.00000  -0.00001  -0.00002   2.07016
   R35        2.84541  -0.00006   0.00008  -0.00013  -0.00004   2.84536
   R36        2.07963   0.00000  -0.00003   0.00001  -0.00001   2.07962
   R37        2.07976   0.00000  -0.00002   0.00001   0.00000   2.07976
   R38        2.61965   0.00007   0.00003  -0.00003  -0.00001   2.61964
   R39        2.65646  -0.00016   0.00007  -0.00012  -0.00004   2.65642
   R40        2.65163  -0.00012   0.00015  -0.00004   0.00012   2.65175
   R41        2.03530  -0.00004  -0.00008   0.00002  -0.00006   2.03523
   R42        2.59832   0.00005   0.00003   0.00003   0.00006   2.59837
   R43        1.91269  -0.00001   0.00000  -0.00001  -0.00001   1.91268
   R44        2.52747  -0.00001  -0.00020   0.00007  -0.00013   2.52734
   R45        2.03573   0.00005   0.00022   0.00001   0.00023   2.03596
   R46        4.00198   0.00018  -0.00215   0.00043  -0.00172   4.00026
   R47        1.85782   0.00002  -0.00030  -0.00016  -0.00046   1.85736
   R48        2.17198   0.00047   0.00885   0.00694   0.01581   2.18779
   R49        3.82546  -0.00034  -0.00246  -0.00241  -0.00487   3.82059
   R50        2.39800   0.00003   0.00014   0.00017   0.00033   2.39832
   R51        2.57913  -0.00007  -0.00061  -0.00010  -0.00070   2.57844
   R52        2.86537  -0.00001   0.00015  -0.00013   0.00002   2.86539
   R53        4.19345  -0.00014  -0.00278  -0.00141  -0.00419   4.18926
   R54        2.77074  -0.00001  -0.00008  -0.00024  -0.00033   2.77041
   R55        1.91478   0.00000   0.00001   0.00001   0.00002   1.91481
   R56        2.89990   0.00012  -0.00032   0.00026  -0.00006   2.89985
   R57        2.07637   0.00010   0.00013   0.00003   0.00016   2.07653
   R58        2.06991   0.00001  -0.00006   0.00006   0.00000   2.06991
   R59        2.41610   0.00010  -0.00033  -0.00021  -0.00055   2.41556
   R60        2.55236  -0.00027   0.00039  -0.00012   0.00027   2.55262
   R61        4.94098   0.00035   0.02870   0.02191   0.05059   4.99157
   R62        1.91654  -0.00002   0.00006  -0.00002   0.00003   1.91657
   R63        2.79067   0.00005   0.00024  -0.00015   0.00009   2.79076
   R64        2.06685  -0.00006   0.00015  -0.00010   0.00005   2.06690
   R65        2.06919   0.00001  -0.00042   0.00009  -0.00033   2.06886
   R66        2.07343   0.00001   0.00001  -0.00010  -0.00009   2.07334
   R67        2.07198   0.00000  -0.00003  -0.00003  -0.00006   2.07192
   R68        2.06848  -0.00001   0.00004   0.00001   0.00005   2.06853
   R69        2.06873   0.00000  -0.00002   0.00000  -0.00002   2.06871
   R70        4.03603   0.00014   0.00181   0.00145   0.00325   4.03929
   R71        2.08313  -0.00041  -0.00044  -0.00030  -0.00074   2.08239
   R72        2.07518  -0.00007  -0.00019   0.00003  -0.00016   2.07502
   R73        2.92142   0.00012  -0.00047   0.00017  -0.00030   2.92112
   R74        2.91748   0.00008  -0.00066   0.00039  -0.00027   2.91720
   R75        2.08002  -0.00025   0.00015  -0.00024  -0.00009   2.07993
   R76        2.07115  -0.00016   0.00035  -0.00032   0.00003   2.07118
   R77        2.87754  -0.00003   0.00017  -0.00065  -0.00049   2.87705
   R78        2.41247  -0.00033  -0.00002   0.00020   0.00018   2.41266
   R79        2.55995   0.00003   0.00021  -0.00001   0.00020   2.56015
   R80        1.90996  -0.00009  -0.00026   0.00005  -0.00022   1.90974
   R81        1.93775  -0.00084  -0.00029  -0.00014  -0.00042   1.93733
   R82        2.07557  -0.00026  -0.00032  -0.00017  -0.00049   2.07508
   R83        2.07304  -0.00009  -0.00032   0.00003  -0.00030   2.07274
   R84        2.07529  -0.00012  -0.00012  -0.00001  -0.00013   2.07515
    A1        1.92631   0.00009   0.00020   0.00033   0.00053   1.92684
    A2        1.93885   0.00001  -0.00009   0.00010   0.00001   1.93886
    A3        1.93852  -0.00004  -0.00001  -0.00021  -0.00021   1.93830
    A4        1.89823  -0.00005  -0.00047  -0.00017  -0.00065   1.89758
    A5        1.88233  -0.00002  -0.00009   0.00008  -0.00001   1.88233
    A6        1.87778   0.00001   0.00045  -0.00014   0.00031   1.87809
    A7        1.97291   0.00002  -0.00032   0.00020  -0.00010   1.97281
    A8        1.91181   0.00000   0.00007  -0.00007  -0.00001   1.91181
    A9        1.90521   0.00002   0.00018   0.00025   0.00042   1.90563
   A10        1.90108  -0.00003   0.00007  -0.00020  -0.00014   1.90094
   A11        1.89533  -0.00003   0.00004  -0.00020  -0.00017   1.89516
   A12        1.87494   0.00001  -0.00002   0.00002   0.00000   1.87494
   A13        1.98386  -0.00008  -0.00073  -0.00021  -0.00094   1.98292
   A14        1.94422  -0.00004   0.00014  -0.00011   0.00005   1.94427
   A15        1.91683  -0.00001   0.00002  -0.00055  -0.00053   1.91630
   A16        1.89055   0.00008   0.00004   0.00061   0.00066   1.89120
   A17        1.86558   0.00003  -0.00003  -0.00003  -0.00005   1.86553
   A18        1.85689   0.00003   0.00063   0.00032   0.00095   1.85783
   A19        2.12952  -0.00001   0.00108   0.00030   0.00134   2.13086
   A20        2.01790  -0.00002  -0.00097  -0.00014  -0.00110   2.01680
   A21        2.13564   0.00003  -0.00010  -0.00012  -0.00019   2.13545
   A22        1.78798  -0.00001  -0.00281  -0.00147  -0.00425   1.78373
   A23        1.87186   0.00006   0.00296   0.00217   0.00518   1.87704
   A24        1.93886   0.00000   0.00016  -0.00003   0.00014   1.93900
   A25        1.92285   0.00003   0.00009   0.00007   0.00015   1.92300
   A26        1.94103   0.00000  -0.00003  -0.00005  -0.00007   1.94096
   A27        1.88668  -0.00001   0.00031   0.00011   0.00041   1.88709
   A28        1.89091  -0.00001  -0.00022  -0.00003  -0.00024   1.89067
   A29        1.88161  -0.00001  -0.00032  -0.00007  -0.00039   1.88122
   A30        1.96592   0.00005   0.00000  -0.00017  -0.00021   1.96571
   A31        1.90323   0.00000   0.00041   0.00006   0.00049   1.90371
   A32        1.90962  -0.00003  -0.00035  -0.00010  -0.00044   1.90918
   A33        1.90653   0.00001   0.00012   0.00031   0.00044   1.90698
   A34        1.91693  -0.00004  -0.00016  -0.00011  -0.00026   1.91667
   A35        1.85845   0.00001  -0.00002   0.00002  -0.00001   1.85844
   A36        2.30888   0.00009   0.00022  -0.00019  -0.00002   2.30886
   A37        2.14491  -0.00007  -0.00012   0.00023   0.00015   2.14505
   A38        1.82909  -0.00003  -0.00005   0.00002  -0.00002   1.82907
   A39        1.91356   0.00004  -0.00008  -0.00002  -0.00009   1.91346
   A40        2.26285  -0.00013  -0.00040  -0.00023  -0.00063   2.26222
   A41        2.10652   0.00009   0.00044   0.00022   0.00065   2.10717
   A42        1.90117  -0.00003   0.00017  -0.00007   0.00010   1.90127
   A43        2.18867   0.00001  -0.00025   0.00005  -0.00020   2.18847
   A44        2.19322   0.00002   0.00009   0.00001   0.00010   2.19332
   A45        1.91371   0.00007  -0.00021  -0.00003  -0.00026   1.91345
   A46        2.18068   0.00000   0.00008   0.00014   0.00023   2.18091
   A47        2.18855  -0.00007   0.00014  -0.00010   0.00005   2.18860
   A48        1.86723  -0.00005   0.00016   0.00009   0.00027   1.86750
   A49        2.14197  -0.00008   0.00165   0.00015   0.00178   2.14375
   A50        2.24665   0.00016  -0.00296   0.00052  -0.00236   2.24429
   A51        1.94093   0.00000  -0.00009   0.00006  -0.00003   1.94090
   A52        1.94088   0.00000   0.00003   0.00003   0.00006   1.94094
   A53        1.92390  -0.00004  -0.00007  -0.00010  -0.00018   1.92372
   A54        1.89054   0.00001   0.00007  -0.00001   0.00006   1.89060
   A55        1.88202   0.00001   0.00009   0.00000   0.00009   1.88211
   A56        1.88352   0.00003  -0.00002   0.00002   0.00000   1.88352
   A57        1.96934  -0.00003  -0.00001  -0.00010  -0.00010   1.96923
   A58        1.90457   0.00001   0.00000  -0.00002  -0.00002   1.90455
   A59        1.90638   0.00000  -0.00007   0.00012   0.00005   1.90643
   A60        1.90984   0.00000   0.00024  -0.00020   0.00004   1.90989
   A61        1.91347   0.00003  -0.00014   0.00015   0.00001   1.91348
   A62        1.85684   0.00000  -0.00002   0.00005   0.00002   1.85687
   A63        2.31360  -0.00016  -0.00056  -0.00022  -0.00078   2.31282
   A64        2.14275   0.00012   0.00048   0.00012   0.00060   2.14335
   A65        1.82680   0.00004   0.00008   0.00010   0.00018   1.82697
   A66        1.91714  -0.00005  -0.00015  -0.00014  -0.00028   1.91686
   A67        2.24935  -0.00003   0.00017  -0.00009   0.00008   2.24943
   A68        2.11663   0.00007  -0.00003   0.00023   0.00020   2.11683
   A69        1.89988   0.00000  -0.00008   0.00006  -0.00001   1.89986
   A70        2.18952   0.00000   0.00011   0.00001   0.00012   2.18963
   A71        2.19364   0.00000  -0.00002  -0.00006  -0.00008   2.19356
   A72        1.91587  -0.00004   0.00005  -0.00017  -0.00012   1.91574
   A73        2.18524  -0.00003   0.00022  -0.00008   0.00014   2.18538
   A74        2.18180   0.00007  -0.00023   0.00021  -0.00002   2.18178
   A75        1.86509   0.00005   0.00009   0.00016   0.00025   1.86534
   A76        2.15237   0.00022  -0.00248  -0.00046  -0.00296   2.14941
   A77        2.26228  -0.00027   0.00226   0.00022   0.00248   2.26476
   A78        1.76592  -0.00001  -0.00013   0.00026   0.00009   1.76601
   A79        2.04023  -0.00009  -0.00013  -0.00100  -0.00119   2.03903
   A80        2.06211   0.00010   0.00649   0.00235   0.00885   2.07096
   A81        2.02657   0.00005  -0.00198  -0.00177  -0.00371   2.02286
   A82        2.12840   0.00002  -0.00004   0.00024   0.00018   2.12858
   A83        2.11035  -0.00009  -0.00012  -0.00033  -0.00044   2.10991
   A84        2.04430   0.00007   0.00016   0.00010   0.00027   2.04457
   A85        2.39308  -0.00014   0.00271   0.00077   0.00348   2.39656
   A86        2.14902   0.00001   0.00008  -0.00013  -0.00010   2.14891
   A87        2.06676  -0.00001  -0.00006   0.00015   0.00011   2.06687
   A88        2.06535   0.00000   0.00014   0.00005   0.00021   2.06556
   A89        1.99478  -0.00006  -0.00030   0.00005  -0.00027   1.99451
   A90        1.90714   0.00003  -0.00005  -0.00012  -0.00018   1.90696
   A91        1.89661   0.00000   0.00009   0.00016   0.00028   1.89689
   A92        1.81541   0.00007  -0.00057  -0.00026  -0.00082   1.81459
   A93        1.94078   0.00003   0.00038   0.00033   0.00071   1.94149
   A94        1.90641  -0.00007   0.00044  -0.00020   0.00024   1.90665
   A95        2.10739   0.00006  -0.00023   0.00047   0.00021   2.10759
   A96        2.02298  -0.00006  -0.00055  -0.00011  -0.00064   2.02234
   A97        2.15094   0.00001   0.00079  -0.00048   0.00033   2.15128
   A98        1.99259  -0.00033  -0.00657  -0.00522  -0.01181   1.98077
   A99        2.06231  -0.00016   0.00007  -0.00011  -0.00004   2.06228
   A100       2.15727   0.00016   0.00030   0.00005   0.00036   2.15763
   A101       2.04488   0.00002  -0.00064   0.00022  -0.00042   2.04447
   A102       1.89745  -0.00010   0.00006   0.00013   0.00019   1.89763
   A103       1.91398   0.00003  -0.00078  -0.00012  -0.00089   1.91308
   A104       1.90726  -0.00004   0.00064   0.00000   0.00064   1.90790
   A105       1.89478   0.00007   0.00054   0.00020   0.00074   1.89552
   A106       1.91814   0.00012   0.00037   0.00049   0.00086   1.91900
   A107       1.93189  -0.00007  -0.00082  -0.00070  -0.00152   1.93037
   A108       1.90289  -0.00003   0.00013  -0.00007   0.00006   1.90295
   A109       1.90607  -0.00002  -0.00004  -0.00014  -0.00019   1.90588
   A110       1.97684  -0.00001  -0.00003  -0.00001  -0.00005   1.97680
   A111       1.87435   0.00002  -0.00007   0.00001  -0.00006   1.87429
   A112       1.89358   0.00002   0.00010   0.00014   0.00025   1.89383
   A113       1.90736   0.00002  -0.00009   0.00008  -0.00001   1.90735
   A114       1.81901  -0.00012   0.00107   0.00071   0.00178   1.82079
   A115       1.69878   0.00001   0.00168   0.00242   0.00407   1.70285
   A116       1.59702  -0.00014   0.00229   0.00135   0.00367   1.60069
   A117       1.62360   0.00019   0.00356   0.00171   0.00524   1.62885
   A118       1.51637  -0.00016  -0.00004  -0.00101  -0.00104   1.51533
   A119       1.44070  -0.00022  -0.00133  -0.00252  -0.00384   1.43686
   A120       1.51473  -0.00002  -0.00121  -0.00124  -0.00245   1.51228
   A121       1.64674   0.00023  -0.00019   0.00111   0.00089   1.64763
   A122       1.32979   0.00034  -0.00120  -0.00052  -0.00170   1.32810
   A123       1.57796  -0.00006  -0.00097  -0.00023  -0.00121   1.57675
   A124       1.45042   0.00012  -0.00426  -0.00140  -0.00569   1.44473
   A125       1.62372  -0.00018  -0.00161  -0.00165  -0.00325   1.62047
   A126       1.83641  -0.00002  -0.00037   0.00033  -0.00004   1.83637
   A127       1.93138   0.00014   0.00031   0.00014   0.00046   1.93183
   A128       1.92320  -0.00008   0.00071  -0.00064   0.00007   1.92327
   A129       1.87722  -0.00003   0.00110  -0.00053   0.00058   1.87780
   A130       1.90426   0.00005  -0.00011   0.00002  -0.00008   1.90418
   A131       1.98465  -0.00006  -0.00156   0.00065  -0.00091   1.98374
   A132       1.92062  -0.00006   0.00152  -0.00051   0.00101   1.92163
   A133       1.92313  -0.00011  -0.00055   0.00011  -0.00044   1.92269
   A134       2.04266   0.00014  -0.00067  -0.00008  -0.00075   2.04191
   A135       1.85447   0.00017  -0.00078   0.00148   0.00070   1.85517
   A136       1.85316  -0.00008   0.00036  -0.00076  -0.00040   1.85276
   A137       1.85947  -0.00005   0.00007  -0.00007   0.00000   1.85947
   A138       2.38231  -0.00059   0.00005  -0.00109  -0.00104   2.38126
   A139       2.08831   0.00014   0.00041  -0.00009   0.00032   2.08864
   A140       2.08202  -0.00012  -0.00044  -0.00086  -0.00130   2.08072
   A141       2.11255  -0.00002   0.00003   0.00092   0.00095   2.11350
   A142       2.10090   0.00009  -0.00094  -0.00021  -0.00115   2.09975
   A143       2.08242  -0.00007   0.00103   0.00063   0.00165   2.08408
   A144       2.08174  -0.00002  -0.00041  -0.00009  -0.00050   2.08124
   A145       1.93147  -0.00010  -0.00086   0.00030  -0.00056   1.93090
   A146       1.93523   0.00003   0.00038  -0.00001   0.00037   1.93560
   A147       1.94946   0.00005   0.00058  -0.00002   0.00056   1.95002
   A148       1.87955   0.00005   0.00010   0.00016   0.00027   1.87981
   A149       1.88097   0.00005  -0.00051   0.00018  -0.00033   1.88064
   A150       1.88460  -0.00009   0.00030  -0.00062  -0.00032   1.88428
   A151       2.96732  -0.00013   0.00181   0.00086   0.00266   2.96998
   A152       3.25971  -0.00034  -0.00026  -0.00180  -0.00206   3.25765
   A153       3.51779  -0.00012   0.00275   0.00313   0.00586   3.52364
   A154       3.22062   0.00004   0.00585   0.00306   0.00891   3.22953
   A155       3.13133  -0.00004   0.00176  -0.00057   0.00121   3.13254
   A156       3.24273   0.00002   0.00194   0.00009   0.00202   3.24475
   A157       3.17206   0.00001   0.00076   0.00070   0.00143   3.17350
   A158       3.23561   0.00018  -0.00026   0.00151   0.00125   3.23685
    D1        1.06514   0.00001   0.00066  -0.00058   0.00008   1.06521
    D2       -3.09467  -0.00001   0.00058  -0.00076  -0.00018  -3.09485
    D3       -1.04620   0.00002   0.00070  -0.00063   0.00006  -1.04613
    D4       -1.04185   0.00001   0.00118  -0.00065   0.00053  -1.04133
    D5        1.08152  -0.00001   0.00110  -0.00084   0.00027   1.08179
    D6        3.13000   0.00002   0.00122  -0.00071   0.00051   3.13051
    D7       -3.13122   0.00002   0.00068  -0.00040   0.00028  -3.13094
    D8       -1.00785  -0.00001   0.00060  -0.00059   0.00002  -1.00782
    D9        1.04063   0.00002   0.00072  -0.00046   0.00026   1.04089
   D10       -1.19290  -0.00002   0.00439  -0.00165   0.00275  -1.19015
   D11        0.94872   0.00000   0.00402  -0.00107   0.00295   0.95167
   D12        3.00140   0.00001   0.00489  -0.00109   0.00382   3.00522
   D13        2.96088   0.00000   0.00447  -0.00154   0.00293   2.96381
   D14       -1.18069   0.00001   0.00409  -0.00096   0.00313  -1.17756
   D15        0.87200   0.00002   0.00497  -0.00098   0.00399   0.87599
   D16        0.92402   0.00001   0.00444  -0.00134   0.00310   0.92712
   D17        3.06564   0.00003   0.00406  -0.00076   0.00330   3.06894
   D18       -1.16486   0.00003   0.00494  -0.00078   0.00416  -1.16070
   D19       -0.44569  -0.00004  -0.00605  -0.00524  -0.01128  -0.45696
   D20        2.71236  -0.00009  -0.00685  -0.00817  -0.01500   2.69736
   D21       -2.61655   0.00001  -0.00576  -0.00542  -0.01118  -2.62773
   D22        0.54150  -0.00004  -0.00656  -0.00835  -0.01490   0.52660
   D23        1.67206  -0.00008  -0.00649  -0.00608  -0.01257   1.65949
   D24       -1.45308  -0.00013  -0.00729  -0.00901  -0.01629  -1.46936
   D25       -3.11392   0.00012  -0.00149   0.00033  -0.00118  -3.11510
   D26        0.01010   0.00017  -0.00065   0.00346   0.00279   0.01289
   D27       -3.12320  -0.00015   0.00296  -0.00077   0.00217  -3.12103
   D28        0.03491  -0.00020   0.00214  -0.00371  -0.00158   0.03333
   D29       -0.13617  -0.00011  -0.00096  -0.00224  -0.00320  -0.13938
   D30       -0.12887   0.00007  -0.00203   0.00095  -0.00108  -0.12995
   D31        2.07345  -0.00003   0.00249   0.00147   0.00401   2.07747
   D32       -1.03783  -0.00002   0.00114  -0.00024   0.00089  -1.03693
   D33        1.08173   0.00003   0.00158   0.00009   0.00166   1.08339
   D34        3.10801   0.00002   0.00159   0.00009   0.00168   3.10969
   D35       -3.12805  -0.00003   0.00060  -0.00040   0.00020  -3.12785
   D36       -1.00849   0.00001   0.00104  -0.00008   0.00096  -1.00753
   D37        1.01779   0.00000   0.00105  -0.00007   0.00098   1.01877
   D38        1.06985  -0.00003   0.00096  -0.00033   0.00064   1.07049
   D39       -3.09378   0.00002   0.00140   0.00000   0.00140  -3.09237
   D40       -1.06749   0.00000   0.00141   0.00000   0.00142  -1.06607
   D41       -0.08242  -0.00002  -0.01325  -0.00827  -0.02152  -0.10393
   D42        3.02836   0.00006  -0.01072  -0.00524  -0.01595   3.01241
   D43       -2.20009  -0.00005  -0.01386  -0.00845  -0.02231  -2.22240
   D44        0.91069   0.00002  -0.01133  -0.00542  -0.01674   0.89395
   D45        2.05082  -0.00005  -0.01381  -0.00859  -0.02241   2.02841
   D46       -1.12159   0.00003  -0.01128  -0.00556  -0.01684  -1.13843
   D47        3.11068   0.00006   0.00206   0.00056   0.00262   3.11329
   D48       -0.00624   0.00004   0.00394   0.00200   0.00594  -0.00030
   D49       -0.00415  -0.00001  -0.00014  -0.00208  -0.00222  -0.00638
   D50       -3.12107  -0.00002   0.00174  -0.00063   0.00110  -3.11997
   D51       -3.11210  -0.00004  -0.00189  -0.00065  -0.00254  -3.11464
   D52        0.01311  -0.00006  -0.00116  -0.00150  -0.00266   0.01045
   D53        0.00592   0.00002   0.00005   0.00166   0.00172   0.00763
   D54        3.13113   0.00000   0.00078   0.00081   0.00160   3.13273
   D55        0.00088  -0.00001   0.00018   0.00176   0.00194   0.00283
   D56       -2.91121  -0.00015   0.00497  -0.00139   0.00356  -2.90765
   D57        3.12038   0.00000  -0.00152   0.00046  -0.00105   3.11933
   D58        0.20829  -0.00014   0.00328  -0.00270   0.00056   0.20885
   D59       -0.00565  -0.00002   0.00006  -0.00063  -0.00057  -0.00622
   D60        3.11315  -0.00002   0.00029  -0.00015   0.00014   3.11329
   D61       -3.13081  -0.00001  -0.00067   0.00022  -0.00045  -3.13126
   D62       -0.01201   0.00000  -0.00043   0.00070   0.00026  -0.01174
   D63        0.00294   0.00002  -0.00014  -0.00068  -0.00082   0.00212
   D64        2.89670   0.00013  -0.00444   0.00266  -0.00180   2.89490
   D65       -3.11575   0.00001  -0.00038  -0.00116  -0.00153  -3.11728
   D66       -0.22198   0.00012  -0.00468   0.00218  -0.00251  -0.22450
   D67       -1.95471   0.00002   0.00138   0.00298   0.00434  -1.95037
   D68        1.15641   0.00001   0.00061   0.00228   0.00291   1.15932
   D69        2.80719   0.00023   0.00080   0.00366   0.00446   2.81165
   D70       -0.42842   0.00004   0.00106   0.00216   0.00321  -0.42521
   D71        1.46950  -0.00011   0.00661  -0.00083   0.00577   1.47527
   D72       -1.70257  -0.00012   0.00585  -0.00153   0.00434  -1.69822
   D73       -0.05179   0.00009   0.00603  -0.00015   0.00589  -0.04590
   D74        2.99579  -0.00009   0.00629  -0.00165   0.00465   3.00043
   D75       -1.05696  -0.00002   0.00099  -0.00099   0.00000  -1.05696
   D76        3.09924   0.00000   0.00068  -0.00065   0.00003   3.09927
   D77        1.07595  -0.00001   0.00075  -0.00077  -0.00002   1.07593
   D78        1.05155  -0.00001   0.00103  -0.00093   0.00010   1.05166
   D79       -1.07543   0.00001   0.00073  -0.00060   0.00013  -1.07530
   D80       -3.09873   0.00000   0.00079  -0.00071   0.00008  -3.09864
   D81        3.13981   0.00000   0.00098  -0.00095   0.00003   3.13984
   D82        1.01283   0.00001   0.00068  -0.00062   0.00005   1.01288
   D83       -1.01047   0.00001   0.00074  -0.00073   0.00001  -1.01046
   D84        0.03783   0.00003  -0.00280  -0.00001  -0.00282   0.03502
   D85       -3.09373   0.00004  -0.00284   0.00083  -0.00202  -3.09575
   D86        2.16184   0.00002  -0.00263  -0.00025  -0.00288   2.15896
   D87       -0.96973   0.00003  -0.00268   0.00060  -0.00208  -0.97181
   D88       -2.09108   0.00003  -0.00260  -0.00022  -0.00282  -2.09390
   D89        1.06054   0.00005  -0.00264   0.00063  -0.00202   1.05851
   D90       -3.13028   0.00000  -0.00017  -0.00026  -0.00043  -3.13071
   D91       -0.00130  -0.00002  -0.00065   0.00023  -0.00042  -0.00171
   D92        0.00260  -0.00001  -0.00013  -0.00099  -0.00112   0.00148
   D93        3.13158  -0.00004  -0.00061  -0.00050  -0.00111   3.13047
   D94        3.13006   0.00001   0.00002   0.00106   0.00109   3.13115
   D95        0.00646  -0.00001  -0.00084   0.00039  -0.00045   0.00601
   D96       -0.00390   0.00003   0.00000   0.00171   0.00170  -0.00219
   D97       -3.12750   0.00000  -0.00086   0.00103   0.00017  -3.12734
   D98       -0.00035  -0.00001   0.00022  -0.00010   0.00013  -0.00022
   D99        3.05982  -0.00005  -0.00124  -0.00114  -0.00236   3.05746
   D100      -3.13045   0.00002   0.00066  -0.00054   0.00011  -3.13034
   D101      -0.07028  -0.00003  -0.00080  -0.00158  -0.00237  -0.07265
   D102       0.00389  -0.00003   0.00014  -0.00186  -0.00172   0.00217
   D103      -3.11325  -0.00003  -0.00124  -0.00015  -0.00139  -3.11463
   D104       3.12744  -0.00001   0.00101  -0.00118  -0.00017   3.12727
   D105       0.01031   0.00000  -0.00038   0.00053   0.00016   0.01046
   D106      -0.00217   0.00003  -0.00022   0.00120   0.00098  -0.00120
   D107      -3.05542   0.00004   0.00166   0.00237   0.00404  -3.05138
   D108       3.11502   0.00002   0.00117  -0.00051   0.00065   3.11567
   D109       0.06177   0.00003   0.00305   0.00066   0.00371   0.06548
   D110       0.33753   0.00013   0.00388  -0.00077   0.00310   0.34063
   D111       1.92161  -0.00005   0.00621   0.00033   0.00654   1.92814
   D112      -2.90520   0.00010   0.00194  -0.00085   0.00108  -2.90412
   D113      -1.27359  -0.00007   0.00057  -0.00219  -0.00162  -1.27521
   D114      -2.90528   0.00009   0.00189  -0.00208  -0.00020  -2.90549
   D115      -1.32121  -0.00009   0.00421  -0.00098   0.00323  -1.31797
   D116       0.13517   0.00007  -0.00005  -0.00216  -0.00222   0.13295
   D117       1.76678  -0.00010  -0.00143  -0.00350  -0.00492   1.76187
   D118       0.13411   0.00004   0.00018   0.00065   0.00084   0.13495
   D119      -2.13053  -0.00002  -0.00809  -0.00197  -0.01005  -2.14057
   D120      -0.09181  -0.00001   0.01056   0.00717   0.01777  -0.07404
   D121      -1.69892   0.00010   0.00816   0.00546   0.01360  -1.68531
   D122      -3.12650  -0.00001   0.01263   0.00726   0.01992  -3.10658
   D123       1.53315   0.00017   0.01404   0.00889   0.02296   1.55611
   D124      -2.20710  -0.00001   0.00500   0.00556   0.01059  -2.19651
   D125       2.46897   0.00011   0.00260   0.00385   0.00643   2.47540
   D126       1.04139   0.00000   0.00708   0.00565   0.01275   1.05414
   D127      -0.58214   0.00017   0.00849   0.00729   0.01578  -0.56636
   D128       0.85940  -0.00005   0.00307   0.00129   0.00434   0.86375
   D129      -2.30082  -0.00010   0.00276   0.00196   0.00469  -2.29613
   D130       0.10935  -0.00011  -0.00308   0.00016  -0.00294   0.10641
   D131      -3.10245  -0.00011  -0.00045   0.00129   0.00082  -3.10164
   D132      -3.01428  -0.00007  -0.00278  -0.00048  -0.00327  -3.01756
   D133       0.05710  -0.00006  -0.00014   0.00065   0.00049   0.05758
   D134      -1.14366   0.00003   0.00250   0.00129   0.00379  -1.13986
   D135       0.89951   0.00002   0.00246   0.00118   0.00365   0.90315
   D136       3.02946   0.00002   0.00229   0.00117   0.00346   3.03293
   D137       1.98018  -0.00002   0.00219   0.00193   0.00413   1.98430
   D138      -2.25985  -0.00002   0.00216   0.00182   0.00398  -2.25587
   D139      -0.12989  -0.00002   0.00199   0.00181   0.00380  -0.12609
   D140       3.07710  -0.00009   0.00096  -0.00215  -0.00121   3.07589
   D141       1.25910   0.00003  -0.00002  -0.00279  -0.00280   1.25630
   D142      -1.50488  -0.00008   0.00279   0.00042   0.00321  -1.50167
   D143      -0.18709   0.00024   0.00117  -0.00042   0.00073  -0.18637
   D144      -0.08228  -0.00001  -0.00425  -0.00426  -0.00849  -0.09077
   D145      -1.54434  -0.00011  -0.00033  -0.00265  -0.00298  -1.54732
   D146       0.48125  -0.00004  -0.00125  -0.00303  -0.00429   0.47696
   D147       2.56001  -0.00011  -0.00069  -0.00324  -0.00394   2.55607
   D148       1.66741  -0.00012  -0.00295  -0.00377  -0.00673   1.66068
   D149      -2.59018  -0.00005  -0.00388  -0.00415  -0.00805  -2.59822
   D150      -0.51142  -0.00012  -0.00331  -0.00437  -0.00769  -0.51911
   D151       0.77469  -0.00001  -0.00527  -0.00370  -0.00901   0.76568
   D152      -2.43059   0.00003  -0.00489  -0.00569  -0.01061  -2.44120
   D153      -1.30346  -0.00006  -0.00468  -0.00341  -0.00811  -1.31157
   D154       1.77444  -0.00002  -0.00430  -0.00540  -0.00970   1.76473
   D155       2.92992  -0.00003  -0.00507  -0.00319  -0.00827   2.92165
   D156      -0.27537   0.00001  -0.00468  -0.00517  -0.00987  -0.28524
   D157       0.80991  -0.00003   0.00551   0.00247   0.00794   0.81785
   D158      -2.26318  -0.00006   0.00515   0.00459   0.00969  -2.25349
   D159       0.00165  -0.00002  -0.00221   0.00097  -0.00124   0.00041
   D160      -2.92706  -0.00015  -0.00072   0.00004  -0.00067  -2.92774
   D161       3.07779   0.00002  -0.00186  -0.00103  -0.00289   3.07490
   D162       0.14908  -0.00010  -0.00036  -0.00196  -0.00232   0.14675
   D163      -2.61900   0.00005  -0.00595  -0.00077  -0.00671  -2.62571
   D164       0.59178   0.00006  -0.00418   0.00027  -0.00391   0.58788
   D165      -1.08765  -0.00010  -0.00528  -0.00132  -0.00658  -1.09423
   D166       2.15695   0.00006  -0.00486   0.00041  -0.00445   2.15250
   D167      -2.94937   0.00004   0.01185   0.00466   0.01652  -2.93285
   D168      -0.88022   0.00008   0.01209   0.00492   0.01701  -0.86321
   D169       1.24028  -0.00001   0.01100   0.00399   0.01498   1.25526
   D170       0.40314  -0.00006   0.01325   0.00378   0.01704   0.42018
   D171       2.47229  -0.00002   0.01349   0.00404   0.01753   2.48982
   D172      -1.69040  -0.00012   0.01240   0.00311   0.01550  -1.67489
   D173       3.12059   0.00014  -0.00528  -0.00220  -0.00748   3.11311
   D174      -1.34589   0.00001  -0.00440  -0.00161  -0.00603  -1.35192
   D175       1.42125   0.00013  -0.00696  -0.00463  -0.01156   1.40969
   D176       0.09142  -0.00020  -0.00571  -0.00410  -0.00982   0.08160
   D177       1.08300  -0.00003   0.00637  -0.00443   0.00194   1.08494
   D178       3.12231   0.00008   0.00600  -0.00286   0.00314   3.12545
   D179      -1.03365   0.00003   0.00513  -0.00293   0.00221  -1.03145
   D180      -0.91415  -0.00006   0.00603  -0.00460   0.00143  -0.91272
   D181       1.12517   0.00005   0.00566  -0.00303   0.00263   1.12779
   D182      -3.03080   0.00000   0.00479  -0.00310   0.00169  -3.02911
   D183      -3.02470  -0.00007   0.00637  -0.00467   0.00170  -3.02300
   D184      -0.98539   0.00004   0.00600  -0.00310   0.00290  -0.98249
   D185       1.14183  -0.00001   0.00514  -0.00317   0.00197   1.14380
   D186      -3.05322   0.00002   0.01058  -0.00328   0.00730  -3.04591
   D187      -0.96864   0.00004   0.01039  -0.00288   0.00751  -0.96113
   D188       1.13425  -0.00002   0.01142  -0.00369   0.00773   1.14198
   D189      -1.04524  -0.00002   0.01047  -0.00322   0.00725  -1.03799
   D190       1.03934   0.00001   0.01028  -0.00282   0.00745   1.04679
   D191      -3.14096  -0.00006   0.01131  -0.00363   0.00768  -3.13328
   D192       1.05010  -0.00006   0.01078  -0.00345   0.00733   1.05743
   D193       3.13468  -0.00003   0.01059  -0.00305   0.00753  -3.14097
   D194      -1.04562  -0.00010   0.01162  -0.00386   0.00776  -1.03786
   D195      -2.62836  -0.00001   0.00600  -0.00025   0.00576  -2.62260
   D196       0.53902   0.00004   0.00573   0.00129   0.00702   0.54604
   D197       1.50323   0.00004   0.00417   0.00109   0.00526   1.50849
   D198      -1.61258   0.00009   0.00390   0.00263   0.00653  -1.60605
   D199      -0.46836  -0.00010   0.00486  -0.00022   0.00465  -0.46372
   D200       2.69901  -0.00004   0.00459   0.00132   0.00591   2.70492
   D201      -3.04178   0.00017   0.00973   0.00446   0.01419  -3.02759
   D202       0.07357   0.00011   0.01000   0.00287   0.01287   0.08644
   D203       0.03661  -0.00005  -0.00510  -0.00156  -0.00666   0.02994
   D204       2.97335  -0.00003  -0.00695   0.00026  -0.00669   2.96667
   D205      -3.07884   0.00000  -0.00538   0.00001  -0.00537  -3.08421
   D206      -0.14209   0.00003  -0.00723   0.00184  -0.00539  -0.14748
         Item               Value     Threshold  Converged?
 Maximum Force            0.000843     0.000450     NO 
 RMS     Force            0.000102     0.000300     YES
 Maximum Displacement     0.072458     0.001800     NO 
 RMS     Displacement     0.011765     0.001200     NO 
 Predicted change in Energy=-2.980846D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.582932   -1.289855    0.882086
      2          6           0        6.105147   -0.081110    0.076094
      3          6           0        5.177941    1.148251    0.163156
      4          6           0        3.834430    0.953344   -0.541044
      5          8           0        3.690936    0.142876   -1.507854
      6          8           0        2.824494    1.705847   -0.079218
      7          6           0        2.467962   -4.846022   -1.833376
      8          6           0        1.241198   -4.753280   -2.764906
      9          6           0        0.374799   -3.559650   -2.464410
     10          6           0        0.415102   -2.608055   -1.458059
     11          7           0       -0.711735   -3.181184   -3.273382
     12          6           0       -1.275686   -2.041166   -2.757024
     13          7           0       -0.612692   -1.671158   -1.653132
     14          6           0       -4.555127   -3.506388    2.323243
     15          6           0       -4.845854   -2.029749    2.663201
     16          6           0       -3.935827   -1.073451    1.938989
     17          6           0       -2.924353   -1.264189    1.010422
     18          7           0       -3.981856    0.317794    2.134825
     19          6           0       -3.024208    0.909577    1.345315
     20          7           0       -2.368156   -0.026874    0.651542
     21          1           0        4.606070   -1.612022    0.498891
     22          1           0        5.478914   -1.039454    1.948685
     23          1           0        6.271427   -2.141348    0.806565
     24          1           0        7.104165    0.199437    0.439747
     25          1           0        6.207667   -0.367680   -0.977571
     26          1           0        4.983869    1.430549    1.206263
     27          1           0        5.663846    2.016034   -0.309413
     28          1           0        3.097605   -3.952832   -1.919998
     29          1           0        3.076454   -5.718672   -2.095476
     30          1           0        2.163020   -4.952789   -0.784926
     31          1           0        1.585532   -4.698366   -3.808654
     32          1           0        0.647403   -5.676219   -2.680122
     33          1           0        1.102198   -2.507700   -0.635229
     34          1           0       -1.016555   -3.664114   -4.109109
     35          1           0       -2.110627   -1.514863   -3.189548
     36          1           0       -4.690889   -3.701139    1.252349
     37          1           0       -3.529287   -3.781881    2.596466
     38          1           0       -5.238229   -4.163083    2.872974
     39          1           0       -4.742162   -1.882595    3.748866
     40          1           0       -5.893905   -1.800766    2.417462
     41          1           0       -2.556702   -2.185442    0.590836
     42          1           0       -4.607975    0.801465    2.766080
     43          1           0       -2.815502    1.965904    1.308310
     44          8           0        0.951281    1.000097   -1.454045
     45          1           0        1.476708    0.437677   -2.065311
     46          1           0        1.779385    1.404710   -0.753423
     47          6           0       -2.735890    2.092539   -2.289699
     48          8           0       -2.088198    1.013468   -2.125962
     49          7           0       -2.141310    3.315631   -2.179059
     50          6           0       -0.697585    3.490753   -1.993952
     51          6           0       -0.245068    3.492071   -0.527658
     52          8           0       -0.707244    2.634419    0.299851
     53          7           0        0.711072    4.390628   -0.206685
     54          1           0       -0.169137    2.633607   -2.433858
     55          1           0       -0.386871    4.407875   -2.505937
     56          1           0       -2.716556    4.142948   -2.285656
     57          1           0        1.063505    4.996868   -0.939403
     58          6           0        1.455539    4.372210    1.068616
     59          1           0        2.005424    5.312468    1.167826
     60          1           0        0.752228    4.289118    1.903498
     61          1           0        2.155577    3.527396    1.068000
     62          6           0       -4.210421    2.069498   -2.642394
     63          1           0       -4.333307    1.623757   -3.636544
     64          1           0       -4.741114    1.430485   -1.929501
     65          1           0       -4.669185    3.063432   -2.648072
     66         30           0       -0.692874    0.161611   -0.628669
     67          6           0        1.870169   -0.662104    4.470008
     68          1           0        2.125365    0.386487    4.692788
     69          1           0        2.678799   -1.256447    4.915644
     70          6           0        1.888972   -0.916603    2.945430
     71          1           0        2.899661   -0.743504    2.545463
     72          1           0        1.650256   -1.965312    2.734525
     73          8           0        0.479909   -0.558992    1.006631
     74          6           0        0.946709   -0.077749    2.093149
     75          7           0        0.643077    1.182236    2.487689
     76          1           0        1.058269    1.568737    3.324066
     77          1           0        0.138139    1.802621    1.846461
     78          6           0        0.534273   -1.040393    5.144799
     79          1           0        0.321321   -2.109076    5.009307
     80          1           0        0.570311   -0.841504    6.222861
     81          1           0       -0.308028   -0.475184    4.724150
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935473      0.0764428      0.0703156
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4798.0261536267 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33035 LenP2D=  118920.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.68D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.004192    0.000795    0.000900 Ang=   0.50 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98535547     A.U. after   10 cycles
            NFock= 10  Conv=0.76D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33035 LenP2D=  118920.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000050221   -0.000226257    0.000001534
      3        6           0.000144131    0.000328040    0.000031797
      4        6           0.000099297   -0.000011203   -0.000363868
      5        8          -0.000085951   -0.000117921    0.000094095
      6        8           0.000038634   -0.000314546   -0.000072237
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000054641   -0.000044332    0.000031663
      9        6           0.000001718   -0.000044917   -0.000134511
     10        6          -0.000009423    0.000105908   -0.000039525
     11        7           0.000106765   -0.000086874    0.000017991
     12        6           0.000003160   -0.000350385   -0.000141303
     13        7           0.000181142    0.000396107    0.000388625
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000022643    0.000008765    0.000041570
     16        6           0.000007889    0.000120041   -0.000262279
     17        6           0.000019548    0.000199360    0.000076681
     18        7           0.000064845   -0.000176435    0.000097529
     19        6          -0.000273477    0.000161234   -0.000020658
     20        7           0.000409160   -0.000408536    0.000125156
     21        1           0.000011359   -0.000041434    0.000003575
     22        1           0.000003495   -0.000013541   -0.000052258
     23        1          -0.000018551   -0.000013323   -0.000008942
     24        1           0.000005555    0.000021716   -0.000033623
     25        1           0.000008895    0.000023525    0.000001032
     26        1          -0.000030641    0.000001969    0.000050215
     27        1          -0.000102412   -0.000038954    0.000070213
     28        1           0.000007090    0.000002373    0.000003097
     29        1          -0.000004398   -0.000000284    0.000000311
     30        1           0.000001883    0.000006475   -0.000001725
     31        1          -0.000007550   -0.000006376   -0.000010719
     32        1          -0.000001510    0.000012737   -0.000011607
     33        1          -0.000057982    0.000014298    0.000077765
     34        1          -0.000032302    0.000048728    0.000030720
     35        1          -0.000083381    0.000091925    0.000033248
     36        1           0.000012901   -0.000007617   -0.000000200
     37        1           0.000017368    0.000022544    0.000009054
     38        1           0.000024496    0.000009107    0.000000294
     39        1           0.000017945    0.000023406   -0.000014865
     40        1           0.000003367   -0.000037106    0.000030731
     41        1           0.000033221   -0.000010637   -0.000034977
     42        1           0.000005340   -0.000005551    0.000020113
     43        1           0.000032417   -0.000004073   -0.000028100
     44        8           0.000559488   -0.000238704   -0.000004981
     45        1           0.000162806    0.000079828    0.000177067
     46        1          -0.000467353    0.000205922   -0.000244105
     47        6          -0.000045692    0.000031138   -0.000098076
     48        8           0.000280198   -0.000340474    0.000126502
     49        7          -0.000084542    0.000044326    0.000024656
     50        6           0.000206546    0.000039103   -0.000093039
     51        6          -0.000232003   -0.000006457   -0.000036884
     52        8           0.000185587    0.000150362   -0.000533858
     53        7          -0.000188771   -0.000282209    0.000104270
     54        1          -0.000083933   -0.000018065    0.000048941
     55        1          -0.000053236   -0.000023403    0.000104160
     56        1           0.000001557   -0.000010211   -0.000059191
     57        1           0.000137927    0.000055392   -0.000009421
     58        6          -0.000014558    0.000226177   -0.000012445
     59        1           0.000061428   -0.000049354    0.000053712
     60        1           0.000014632   -0.000028830   -0.000051149
     61        1           0.000061367   -0.000079979   -0.000004421
     62        6           0.000024524   -0.000025344    0.000026436
     63        1          -0.000022328   -0.000003219    0.000001885
     64        1          -0.000018069    0.000000971   -0.000003447
     65        1          -0.000003724    0.000001816   -0.000000748
     66       30          -0.000984615    0.000500027    0.000460297
     67        6          -0.000282349    0.000239647   -0.000125384
     68        1           0.000086723   -0.000177552   -0.000010259
     69        1          -0.000012880    0.000044204    0.000003719
     70        6          -0.000368880   -0.000486500    0.000451200
     71        1           0.000221085    0.000163356   -0.000202314
     72        1           0.000117422    0.000157983   -0.000179225
     73        8          -0.000242901    0.000045365   -0.000531346
     74        6           0.000364281   -0.000041563    0.000603988
     75        7           0.000132937    0.000411579    0.000348642
     76        1           0.000008078    0.000104497   -0.000004717
     77        1          -0.000159705   -0.000405727   -0.000300934
     78        6           0.000250279   -0.000263578    0.000048398
     79        1          -0.000037967    0.000100653    0.000002182
     80        1           0.000017938    0.000015452   -0.000012512
     81        1          -0.000090408    0.000109519   -0.000134987
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000984615 RMS     0.000174600

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000631623 RMS     0.000098171
 Search for a local minimum.
 Step number  35 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35
 DE= -5.19D-05 DEPred=-2.98D-05 R= 1.74D+00
 TightC=F SS=  1.41D+00  RLast= 1.23D-01 DXNew= 2.1213D+00 3.6933D-01
 Trust test= 1.74D+00 RLast= 1.23D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1
 ITU=  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00109   0.00173   0.00201   0.00230   0.00230
     Eigenvalues ---    0.00232   0.00257   0.00282   0.00361   0.00420
     Eigenvalues ---    0.00467   0.00504   0.00551   0.00657   0.00691
     Eigenvalues ---    0.00841   0.00927   0.00939   0.01031   0.01051
     Eigenvalues ---    0.01260   0.01328   0.01394   0.01444   0.01515
     Eigenvalues ---    0.01526   0.01630   0.01761   0.01808   0.01856
     Eigenvalues ---    0.01868   0.01936   0.01984   0.02087   0.02146
     Eigenvalues ---    0.02206   0.02236   0.02285   0.02334   0.02370
     Eigenvalues ---    0.02576   0.02758   0.02928   0.03145   0.03371
     Eigenvalues ---    0.03438   0.03499   0.03550   0.03799   0.03887
     Eigenvalues ---    0.04025   0.04070   0.04139   0.04607   0.04726
     Eigenvalues ---    0.04864   0.05140   0.05148   0.05386   0.05397
     Eigenvalues ---    0.05408   0.05422   0.05434   0.05478   0.05492
     Eigenvalues ---    0.05496   0.05523   0.05529   0.05741   0.05997
     Eigenvalues ---    0.06475   0.06871   0.06906   0.07084   0.07193
     Eigenvalues ---    0.07488   0.07547   0.07629   0.07795   0.08217
     Eigenvalues ---    0.08314   0.08563   0.08819   0.09306   0.09378
     Eigenvalues ---    0.09404   0.09519   0.09666   0.09772   0.10139
     Eigenvalues ---    0.10267   0.10560   0.10792   0.12086   0.12176
     Eigenvalues ---    0.12563   0.12776   0.12833   0.12888   0.13174
     Eigenvalues ---    0.13249   0.13970   0.14052   0.14753   0.14925
     Eigenvalues ---    0.15660   0.15818   0.15866   0.15952   0.15962
     Eigenvalues ---    0.15987   0.15989   0.15995   0.15996   0.15998
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16006   0.16009   0.16019
     Eigenvalues ---    0.16025   0.16040   0.16102   0.16139   0.16159
     Eigenvalues ---    0.16235   0.16338   0.16592   0.17473   0.19220
     Eigenvalues ---    0.20165   0.21222   0.21287   0.21839   0.21985
     Eigenvalues ---    0.22178   0.22220   0.22469   0.22786   0.22895
     Eigenvalues ---    0.22979   0.23205   0.23488   0.23646   0.24385
     Eigenvalues ---    0.24748   0.24810   0.25029   0.25169   0.26942
     Eigenvalues ---    0.27729   0.27955   0.28138   0.28218   0.28271
     Eigenvalues ---    0.28517   0.28799   0.29567   0.29795   0.30704
     Eigenvalues ---    0.31138   0.31560   0.31885   0.32474   0.33582
     Eigenvalues ---    0.33631   0.33662   0.33673   0.33747   0.33754
     Eigenvalues ---    0.33779   0.33838   0.33898   0.33974   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34046   0.34068   0.34093
     Eigenvalues ---    0.34094   0.34119   0.34165   0.34170   0.34267
     Eigenvalues ---    0.34287   0.34298   0.34301   0.34417   0.34724
     Eigenvalues ---    0.35111   0.36025   0.36303   0.36306   0.36341
     Eigenvalues ---    0.36398   0.37138   0.37203   0.37236   0.37265
     Eigenvalues ---    0.37301   0.37581   0.37883   0.39288   0.39520
     Eigenvalues ---    0.40301   0.42436   0.42647   0.45164   0.45260
     Eigenvalues ---    0.45473   0.45563   0.45605   0.45623   0.47976
     Eigenvalues ---    0.48541   0.48725   0.49026   0.49192   0.50253
     Eigenvalues ---    0.52680   0.54890   0.55434   0.56312   0.57120
     Eigenvalues ---    0.71754   0.72914   0.75127   0.805931000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.09834119D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63598   -0.02150   -0.85969   -0.04293    0.28814
 Iteration  1 RMS(Cart)=  0.01498738 RMS(Int)=  0.00008582
 Iteration  2 RMS(Cart)=  0.00044268 RMS(Int)=  0.00002548
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00002548
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00005   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00017   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00010   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00003   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00002   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00009   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00002   0.00000   0.00000   0.00000  -2.60749
    R1        2.91741  -0.00012   0.00000  -0.00015  -0.00014   2.91727
    R2        2.07430   0.00002   0.00007   0.00012   0.00017   2.07447
    R3        2.07969   0.00005  -0.00004  -0.00002  -0.00004   2.07965
    R4        2.07420   0.00002  -0.00007   0.00002  -0.00007   2.07414
    R5        2.91448   0.00006   0.00035   0.00007   0.00044   2.91492
    R6        2.07783   0.00001  -0.00006   0.00001  -0.00005   2.07778
    R7        2.07254   0.00000   0.00004  -0.00002   0.00002   2.07256
    R8        2.89005  -0.00008  -0.00065  -0.00037  -0.00104   2.88901
    R9        2.07477  -0.00005  -0.00039  -0.00009  -0.00048   2.07429
   R10        2.08082   0.00003   0.00006   0.00006   0.00011   2.08094
   R11        2.39941   0.00019  -0.00107  -0.00065  -0.00175   2.39766
   R12        2.53499  -0.00017   0.00164   0.00074   0.00242   2.53742
   R13        4.35067   0.00011   0.01933   0.01427   0.03355   4.38422
   R14        2.41818  -0.00012  -0.01782  -0.01145  -0.02924   2.38893
   R15        2.91612   0.00001   0.00016   0.00012   0.00032   2.91644
   R16        2.07160   0.00000  -0.00008  -0.00002  -0.00012   2.07147
   R17        2.07050   0.00000  -0.00001   0.00000   0.00001   2.07051
   R18        2.07322   0.00000   0.00004   0.00000   0.00001   2.07324
   R19        2.84446   0.00002  -0.00007   0.00010   0.00000   2.84446
   R20        2.07955  -0.00001  -0.00011  -0.00002  -0.00013   2.07942
   R21        2.08007  -0.00001   0.00001  -0.00005  -0.00004   2.08003
   R22        2.61841  -0.00003   0.00000   0.00004  -0.00003   2.61838
   R23        2.65789   0.00000   0.00000  -0.00001   0.00002   2.65791
   R24        2.65383   0.00002  -0.00037  -0.00009  -0.00051   2.65332
   R25        2.03461  -0.00002   0.00008  -0.00003   0.00004   2.03466
   R26        2.59403  -0.00001   0.00002  -0.00003   0.00002   2.59405
   R27        1.91281   0.00000   0.00001   0.00001   0.00002   1.91283
   R28        2.53184  -0.00003   0.00001   0.00004   0.00004   2.53188
   R29        2.03635  -0.00001  -0.00005   0.00003  -0.00002   2.03633
   R30        3.97067   0.00004  -0.00282  -0.00128  -0.00414   3.96654
   R31        2.91567   0.00000  -0.00001   0.00004   0.00004   2.91571
   R32        2.07283   0.00000  -0.00003   0.00002  -0.00001   2.07282
   R33        2.07259  -0.00002  -0.00005  -0.00001  -0.00005   2.07253
   R34        2.07016   0.00001  -0.00002   0.00003   0.00001   2.07017
   R35        2.84536  -0.00004   0.00000  -0.00005  -0.00005   2.84531
   R36        2.07962   0.00001  -0.00003   0.00005   0.00002   2.07964
   R37        2.07976   0.00000   0.00001  -0.00002  -0.00001   2.07975
   R38        2.61964   0.00005   0.00012  -0.00005   0.00006   2.61970
   R39        2.65642  -0.00017  -0.00019  -0.00007  -0.00027   2.65615
   R40        2.65175  -0.00014   0.00011  -0.00014  -0.00003   2.65172
   R41        2.03523  -0.00002  -0.00009   0.00000  -0.00009   2.03514
   R42        2.59837   0.00007   0.00007   0.00012   0.00020   2.59857
   R43        1.91268  -0.00001  -0.00002   0.00001  -0.00002   1.91267
   R44        2.52734   0.00002  -0.00022   0.00016  -0.00006   2.52728
   R45        2.03596  -0.00001   0.00023  -0.00001   0.00022   2.03618
   R46        4.00026   0.00022  -0.00074   0.00064  -0.00010   4.00016
   R47        1.85736   0.00001  -0.00042  -0.00017  -0.00060   1.85676
   R48        2.18779   0.00044   0.01312   0.00882   0.02197   2.20976
   R49        3.82059  -0.00044  -0.00481  -0.00311  -0.00792   3.81267
   R50        2.39832  -0.00003   0.00032   0.00007   0.00042   2.39874
   R51        2.57844   0.00007  -0.00072   0.00007  -0.00064   2.57780
   R52        2.86539  -0.00001   0.00005  -0.00004   0.00000   2.86540
   R53        4.18926  -0.00007  -0.00361  -0.00181  -0.00541   4.18385
   R54        2.77041  -0.00002  -0.00031  -0.00008  -0.00041   2.77001
   R55        1.91481  -0.00001   0.00003  -0.00001   0.00002   1.91483
   R56        2.89985   0.00013  -0.00007   0.00008   0.00003   2.89988
   R57        2.07653   0.00008   0.00025   0.00002   0.00027   2.07679
   R58        2.06991   0.00003  -0.00002   0.00010   0.00009   2.06999
   R59        2.41556   0.00000  -0.00035  -0.00039  -0.00073   2.41482
   R60        2.55262  -0.00018   0.00006   0.00020   0.00026   2.55288
   R61        4.99157   0.00017   0.04122   0.02849   0.06968   5.06125
   R62        1.91657  -0.00001   0.00003   0.00001   0.00004   1.91661
   R63        2.79076  -0.00006   0.00029  -0.00032  -0.00003   2.79074
   R64        2.06690  -0.00008   0.00000  -0.00007  -0.00007   2.06683
   R65        2.06886   0.00005  -0.00040   0.00015  -0.00025   2.06861
   R66        2.07334   0.00002  -0.00001  -0.00004  -0.00006   2.07328
   R67        2.07192   0.00000  -0.00007   0.00000  -0.00006   2.07186
   R68        2.06853  -0.00001   0.00004   0.00001   0.00005   2.06858
   R69        2.06871   0.00000  -0.00001  -0.00002  -0.00003   2.06868
   R70        4.03929   0.00002   0.00358   0.00145   0.00503   4.04432
   R71        2.08239  -0.00018  -0.00100   0.00017  -0.00084   2.08155
   R72        2.07502  -0.00002  -0.00025   0.00014  -0.00011   2.07490
   R73        2.92112   0.00023  -0.00050   0.00072   0.00022   2.92134
   R74        2.91720   0.00017  -0.00041   0.00041   0.00000   2.91720
   R75        2.07993  -0.00023  -0.00028  -0.00004  -0.00032   2.07960
   R76        2.07118  -0.00018   0.00004  -0.00018  -0.00014   2.07103
   R77        2.87705   0.00020  -0.00041   0.00057   0.00016   2.87721
   R78        2.41266  -0.00054  -0.00003  -0.00010  -0.00013   2.41253
   R79        2.56015   0.00007   0.00020  -0.00003   0.00017   2.56032
   R80        1.90974   0.00003  -0.00041   0.00028  -0.00013   1.90961
   R81        1.93733  -0.00052  -0.00096   0.00029  -0.00067   1.93665
   R82        2.07508  -0.00010  -0.00069   0.00020  -0.00049   2.07459
   R83        2.07274   0.00001  -0.00043   0.00031  -0.00012   2.07262
   R84        2.07515  -0.00005  -0.00020   0.00013  -0.00007   2.07509
    A1        1.92684   0.00005   0.00057   0.00035   0.00092   1.92776
    A2        1.93886   0.00002  -0.00009   0.00029   0.00018   1.93904
    A3        1.93830  -0.00001  -0.00016  -0.00018  -0.00034   1.93796
    A4        1.89758  -0.00002  -0.00069  -0.00011  -0.00081   1.89678
    A5        1.88233  -0.00002   0.00007  -0.00030  -0.00021   1.88212
    A6        1.87809  -0.00001   0.00030  -0.00007   0.00022   1.87830
    A7        1.97281   0.00009   0.00010   0.00000   0.00014   1.97294
    A8        1.91181  -0.00002  -0.00010   0.00025   0.00016   1.91197
    A9        1.90563  -0.00001   0.00042   0.00006   0.00045   1.90608
   A10        1.90094  -0.00005  -0.00035  -0.00002  -0.00038   1.90056
   A11        1.89516  -0.00003  -0.00007  -0.00036  -0.00044   1.89472
   A12        1.87494   0.00002  -0.00002   0.00007   0.00006   1.87500
   A13        1.98292  -0.00005  -0.00110  -0.00062  -0.00178   1.98114
   A14        1.94427   0.00000   0.00016  -0.00001   0.00018   1.94445
   A15        1.91630  -0.00006  -0.00081  -0.00021  -0.00103   1.91527
   A16        1.89120   0.00003   0.00079  -0.00002   0.00077   1.89198
   A17        1.86553   0.00007  -0.00002   0.00066   0.00066   1.86619
   A18        1.85783   0.00002   0.00114   0.00029   0.00143   1.85926
   A19        2.13086  -0.00006   0.00089   0.00059   0.00139   2.13225
   A20        2.01680   0.00003  -0.00077  -0.00049  -0.00121   2.01560
   A21        2.13545   0.00003  -0.00012  -0.00013  -0.00021   2.13524
   A22        1.78373   0.00005  -0.00366  -0.00178  -0.00543   1.77830
   A23        1.87704  -0.00006   0.00452   0.00197   0.00652   1.88356
   A24        1.93900  -0.00001   0.00020  -0.00015   0.00006   1.93906
   A25        1.92300   0.00001   0.00014   0.00003   0.00014   1.92314
   A26        1.94096   0.00000  -0.00012   0.00007  -0.00005   1.94091
   A27        1.88709   0.00000   0.00040   0.00013   0.00054   1.88763
   A28        1.89067   0.00000  -0.00028  -0.00002  -0.00027   1.89041
   A29        1.88122   0.00000  -0.00036  -0.00006  -0.00042   1.88080
   A30        1.96571  -0.00001  -0.00022  -0.00016  -0.00047   1.96525
   A31        1.90371   0.00000   0.00050  -0.00002   0.00051   1.90422
   A32        1.90918  -0.00001  -0.00043  -0.00001  -0.00041   1.90877
   A33        1.90698   0.00001   0.00045   0.00007   0.00055   1.90753
   A34        1.91667  -0.00001  -0.00033   0.00011  -0.00019   1.91648
   A35        1.85844   0.00000   0.00003   0.00002   0.00005   1.85849
   A36        2.30886   0.00003   0.00009  -0.00035  -0.00037   2.30849
   A37        2.14505  -0.00001   0.00008   0.00030   0.00047   2.14553
   A38        1.82907  -0.00001  -0.00008   0.00005  -0.00003   1.82904
   A39        1.91346   0.00006   0.00000  -0.00002  -0.00001   1.91346
   A40        2.26222  -0.00008  -0.00095   0.00011  -0.00084   2.26137
   A41        2.10717   0.00002   0.00090  -0.00007   0.00081   2.10799
   A42        1.90127  -0.00005   0.00010  -0.00006   0.00003   1.90130
   A43        2.18847   0.00003  -0.00024   0.00012  -0.00011   2.18836
   A44        2.19332   0.00002   0.00014  -0.00007   0.00008   2.19340
   A45        1.91345   0.00009  -0.00024   0.00005  -0.00023   1.91321
   A46        2.18091  -0.00002   0.00025   0.00005   0.00032   2.18122
   A47        2.18860  -0.00008  -0.00001  -0.00009  -0.00007   2.18853
   A48        1.86750  -0.00010   0.00022  -0.00001   0.00025   1.86775
   A49        2.14375  -0.00021   0.00158  -0.00066   0.00084   2.14459
   A50        2.24429   0.00033  -0.00196   0.00140  -0.00037   2.24392
   A51        1.94090   0.00001  -0.00009   0.00010   0.00001   1.94091
   A52        1.94094  -0.00001   0.00011  -0.00008   0.00003   1.94097
   A53        1.92372  -0.00002  -0.00021  -0.00003  -0.00024   1.92348
   A54        1.89060   0.00000   0.00007   0.00002   0.00010   1.89070
   A55        1.88211   0.00000   0.00008  -0.00007   0.00002   1.88214
   A56        1.88352   0.00002   0.00005   0.00004   0.00010   1.88362
   A57        1.96923  -0.00003   0.00008  -0.00017  -0.00009   1.96914
   A58        1.90455   0.00001  -0.00002  -0.00008  -0.00009   1.90445
   A59        1.90643   0.00000  -0.00007   0.00008   0.00000   1.90643
   A60        1.90989   0.00000   0.00009  -0.00005   0.00004   1.90993
   A61        1.91348   0.00003  -0.00009   0.00021   0.00012   1.91360
   A62        1.85687   0.00000   0.00000   0.00002   0.00002   1.85689
   A63        2.31282  -0.00009  -0.00073  -0.00017  -0.00091   2.31191
   A64        2.14335   0.00009   0.00059   0.00018   0.00079   2.14414
   A65        1.82697   0.00000   0.00014  -0.00001   0.00013   1.82710
   A66        1.91686   0.00003  -0.00024   0.00007  -0.00017   1.91669
   A67        2.24943  -0.00006   0.00001  -0.00016  -0.00015   2.24928
   A68        2.11683   0.00003   0.00022   0.00009   0.00031   2.11714
   A69        1.89986   0.00002  -0.00002   0.00005   0.00003   1.89989
   A70        2.18963  -0.00001   0.00008   0.00001   0.00009   2.18972
   A71        2.19356   0.00000  -0.00005  -0.00008  -0.00013   2.19343
   A72        1.91574  -0.00004  -0.00002  -0.00014  -0.00017   1.91558
   A73        2.18538  -0.00002   0.00003   0.00009   0.00011   2.18549
   A74        2.18178   0.00007   0.00002   0.00006   0.00008   2.18186
   A75        1.86534   0.00000   0.00015   0.00003   0.00018   1.86551
   A76        2.14941   0.00030  -0.00211  -0.00053  -0.00267   2.14674
   A77        2.26476  -0.00031   0.00166   0.00038   0.00205   2.26682
   A78        1.76601   0.00007   0.00006   0.00026   0.00030   1.76631
   A79        2.03903   0.00002  -0.00054  -0.00150  -0.00209   2.03695
   A80        2.07096  -0.00015   0.00797   0.00132   0.00929   2.08025
   A81        2.02286  -0.00012  -0.00254  -0.00308  -0.00555   2.01731
   A82        2.12858  -0.00004   0.00013   0.00001   0.00011   2.12868
   A83        2.10991  -0.00004  -0.00045  -0.00021  -0.00064   2.10926
   A84        2.04457   0.00008   0.00033   0.00018   0.00053   2.04509
   A85        2.39656  -0.00018   0.00265   0.00035   0.00298   2.39954
   A86        2.14891  -0.00002  -0.00018   0.00031   0.00004   2.14895
   A87        2.06687   0.00001   0.00018  -0.00019   0.00002   2.06689
   A88        2.06556   0.00001   0.00023  -0.00002   0.00024   2.06580
   A89        1.99451  -0.00001  -0.00038   0.00019  -0.00022   1.99430
   A90        1.90696  -0.00001  -0.00013   0.00003  -0.00013   1.90683
   A91        1.89689   0.00004   0.00025   0.00045   0.00074   1.89763
   A92        1.81459   0.00006  -0.00064  -0.00068  -0.00131   1.81328
   A93        1.94149  -0.00003   0.00091   0.00004   0.00095   1.94244
   A94        1.90665  -0.00006  -0.00005  -0.00009  -0.00015   1.90650
   A95        2.10759   0.00008  -0.00011  -0.00005  -0.00020   2.10740
   A96        2.02234  -0.00010  -0.00056  -0.00022  -0.00077   2.02157
   A97        2.15128   0.00002   0.00057   0.00032   0.00091   2.15219
   A98        1.98077  -0.00039  -0.01081  -0.00757  -0.01840   1.96238
   A99        2.06228  -0.00010  -0.00020   0.00019   0.00000   2.06228
   A100       2.15763   0.00006   0.00071  -0.00021   0.00051   2.15814
   A101       2.04447   0.00006  -0.00038   0.00035  -0.00003   2.04444
   A102       1.89763  -0.00005   0.00007   0.00010   0.00017   1.89780
   A103       1.91308   0.00004  -0.00096   0.00003  -0.00094   1.91215
   A104       1.90790  -0.00004   0.00071   0.00011   0.00082   1.90873
   A105       1.89552   0.00002   0.00091   0.00000   0.00091   1.89643
   A106       1.91900   0.00007   0.00095   0.00016   0.00111   1.92012
   A107       1.93037  -0.00004  -0.00167  -0.00039  -0.00206   1.92831
   A108       1.90295  -0.00003  -0.00006   0.00005  -0.00001   1.90294
   A109       1.90588  -0.00002  -0.00012  -0.00020  -0.00032   1.90556
   A110       1.97680   0.00001  -0.00004   0.00005   0.00001   1.97680
   A111       1.87429   0.00002  -0.00003  -0.00003  -0.00006   1.87423
   A112       1.89383   0.00001   0.00026   0.00008   0.00034   1.89417
   A113       1.90735   0.00001  -0.00001   0.00005   0.00004   1.90740
   A114       1.82079  -0.00015   0.00098   0.00139   0.00239   1.82318
   A115       1.70285   0.00022   0.00278   0.00456   0.00726   1.71011
   A116       1.60069  -0.00013   0.00258   0.00203   0.00467   1.60536
   A117       1.62885   0.00013   0.00505   0.00149   0.00649   1.63533
   A118       1.51533  -0.00014  -0.00175  -0.00075  -0.00250   1.51283
   A119       1.43686  -0.00016  -0.00282  -0.00359  -0.00641   1.43045
   A120       1.51228   0.00007  -0.00215  -0.00133  -0.00348   1.50881
   A121       1.64763   0.00020   0.00175   0.00000   0.00171   1.64934
   A122       1.32810   0.00008  -0.00065  -0.00232  -0.00292   1.32517
   A123       1.57675  -0.00014  -0.00108   0.00023  -0.00086   1.57588
   A124       1.44473   0.00020  -0.00463  -0.00174  -0.00642   1.43831
   A125       1.62047  -0.00023  -0.00290  -0.00186  -0.00474   1.61573
   A126       1.83637   0.00000  -0.00019   0.00016  -0.00003   1.83635
   A127       1.93183   0.00010   0.00085   0.00002   0.00086   1.93270
   A128       1.92327  -0.00010   0.00017  -0.00037  -0.00019   1.92308
   A129       1.87780  -0.00007   0.00083  -0.00070   0.00013   1.87793
   A130       1.90418   0.00005   0.00005  -0.00036  -0.00030   1.90388
   A131       1.98374   0.00003  -0.00160   0.00115  -0.00045   1.98329
   A132       1.92163  -0.00015   0.00148  -0.00118   0.00031   1.92194
   A133       1.92269  -0.00011  -0.00080  -0.00004  -0.00084   1.92184
   A134       2.04191   0.00024  -0.00087   0.00067  -0.00020   2.04171
   A135       1.85517   0.00017   0.00083   0.00090   0.00173   1.85690
   A136       1.85276  -0.00008  -0.00063  -0.00050  -0.00113   1.85163
   A137       1.85947  -0.00007   0.00013   0.00022   0.00035   1.85981
   A138       2.38126  -0.00063  -0.00032  -0.00135  -0.00168   2.37959
   A139       2.08864   0.00010   0.00045  -0.00006   0.00038   2.08902
   A140       2.08072   0.00012  -0.00131  -0.00031  -0.00163   2.07910
   A141       2.11350  -0.00022   0.00085   0.00036   0.00121   2.11471
   A142       2.09975   0.00013  -0.00135  -0.00013  -0.00148   2.09827
   A143       2.08408  -0.00006   0.00111   0.00120   0.00230   2.08638
   A144       2.08124  -0.00005  -0.00044  -0.00033  -0.00078   2.08046
   A145       1.93090  -0.00001  -0.00078   0.00029  -0.00049   1.93041
   A146       1.93560   0.00001   0.00050  -0.00035   0.00015   1.93576
   A147       1.95002  -0.00007   0.00052  -0.00002   0.00049   1.95052
   A148       1.87981   0.00002   0.00039   0.00003   0.00042   1.88023
   A149       1.88064   0.00009  -0.00024   0.00046   0.00022   1.88086
   A150       1.88428  -0.00004  -0.00040  -0.00041  -0.00081   1.88347
   A151       2.96998   0.00003   0.00147   0.00282   0.00423   2.97422
   A152       3.25765  -0.00031  -0.00184  -0.00220  -0.00402   3.25363
   A153       3.52364   0.00007   0.00376   0.00594   0.00965   3.53329
   A154       3.22953   0.00001   0.00762   0.00352   0.01115   3.24069
   A155       3.13254  -0.00009   0.00143   0.00039   0.00181   3.13435
   A156       3.24475  -0.00007   0.00217  -0.00032   0.00184   3.24658
   A157       3.17350   0.00001   0.00115   0.00023   0.00135   3.17484
   A158       3.23685   0.00008   0.00200   0.00117   0.00317   3.24003
    D1        1.06521   0.00002   0.00032   0.00160   0.00190   1.06711
    D2       -3.09485   0.00000  -0.00013   0.00175   0.00162  -3.09324
    D3       -1.04613   0.00001   0.00004   0.00202   0.00205  -1.04409
    D4       -1.04133   0.00001   0.00087   0.00132   0.00218  -1.03915
    D5        1.08179  -0.00002   0.00042   0.00147   0.00190   1.08369
    D6        3.13051  -0.00001   0.00059   0.00174   0.00233   3.13284
    D7       -3.13094   0.00002   0.00066   0.00134   0.00202  -3.12893
    D8       -1.00782   0.00000   0.00022   0.00149   0.00174  -1.00609
    D9        1.04089   0.00001   0.00039   0.00176   0.00217   1.04306
   D10       -1.19015  -0.00001   0.00367   0.00465   0.00835  -1.18180
   D11        0.95167   0.00000   0.00401   0.00415   0.00818   0.95985
   D12        3.00522  -0.00001   0.00501   0.00437   0.00941   3.01463
   D13        2.96381   0.00000   0.00398   0.00435   0.00833   2.97214
   D14       -1.17756   0.00000   0.00432   0.00385   0.00816  -1.16940
   D15        0.87599  -0.00001   0.00531   0.00407   0.00939   0.88538
   D16        0.92712   0.00002   0.00422   0.00448   0.00871   0.93583
   D17        3.06894   0.00002   0.00456   0.00398   0.00854   3.07748
   D18       -1.16070   0.00001   0.00556   0.00420   0.00977  -1.15093
   D19       -0.45696  -0.00007  -0.01424  -0.00551  -0.01972  -0.47668
   D20        2.69736   0.00003  -0.01501  -0.00275  -0.01775   2.67962
   D21       -2.62773  -0.00006  -0.01426  -0.00504  -0.01928  -2.64701
   D22        0.52660   0.00004  -0.01504  -0.00229  -0.01731   0.50929
   D23        1.65949  -0.00013  -0.01596  -0.00570  -0.02165   1.63784
   D24       -1.46936  -0.00004  -0.01673  -0.00295  -0.01968  -1.48904
   D25       -3.11510   0.00018   0.00268   0.00289   0.00549  -3.10961
   D26        0.01289   0.00007   0.00351  -0.00006   0.00338   0.01627
   D27       -3.12103  -0.00023  -0.00140  -0.00258  -0.00400  -3.12503
   D28        0.03333  -0.00013  -0.00218   0.00018  -0.00204   0.03129
   D29       -0.13938   0.00000  -0.00355   0.00037  -0.00316  -0.14253
   D30       -0.12995   0.00006  -0.00057  -0.00015  -0.00071  -0.13066
   D31        2.07747   0.00005   0.00455  -0.00008   0.00448   2.08195
   D32       -1.03693  -0.00001   0.00112  -0.00018   0.00092  -1.03601
   D33        1.08339   0.00001   0.00191  -0.00021   0.00167   1.08506
   D34        3.10969   0.00001   0.00200  -0.00021   0.00178   3.11147
   D35       -3.12785  -0.00001   0.00040  -0.00027   0.00012  -3.12773
   D36       -1.00753   0.00001   0.00118  -0.00031   0.00087  -1.00666
   D37        1.01877   0.00001   0.00127  -0.00030   0.00098   1.01975
   D38        1.07049  -0.00002   0.00083  -0.00026   0.00059   1.07108
   D39       -3.09237   0.00000   0.00161  -0.00029   0.00133  -3.09104
   D40       -1.06607   0.00000   0.00170  -0.00028   0.00144  -1.06463
   D41       -0.10393   0.00002  -0.01956  -0.00739  -0.02696  -0.13089
   D42        3.01241   0.00003  -0.01506  -0.00721  -0.02227   2.99015
   D43       -2.22240   0.00001  -0.02038  -0.00730  -0.02768  -2.25008
   D44        0.89395   0.00001  -0.01587  -0.00712  -0.02299   0.87096
   D45        2.02841   0.00000  -0.02050  -0.00743  -0.02794   2.00047
   D46       -1.13843   0.00001  -0.01599  -0.00726  -0.02325  -1.16168
   D47        3.11329   0.00010   0.00414   0.00079   0.00492   3.11821
   D48       -0.00030  -0.00001   0.00637   0.00000   0.00635   0.00604
   D49       -0.00638   0.00009   0.00023   0.00063   0.00084  -0.00554
   D50       -3.11997  -0.00001   0.00245  -0.00016   0.00227  -3.11771
   D51       -3.11464  -0.00006  -0.00378  -0.00050  -0.00428  -3.11892
   D52        0.01045  -0.00006  -0.00321  -0.00112  -0.00434   0.00611
   D53        0.00763  -0.00006  -0.00033  -0.00037  -0.00069   0.00694
   D54        3.13273  -0.00005   0.00024  -0.00099  -0.00075   3.13198
   D55        0.00283  -0.00009  -0.00004  -0.00066  -0.00069   0.00214
   D56       -2.90765  -0.00025   0.00039  -0.00388  -0.00356  -2.91122
   D57        3.11933   0.00000  -0.00207   0.00005  -0.00200   3.11733
   D58        0.20885  -0.00016  -0.00164  -0.00317  -0.00487   0.20398
   D59       -0.00622   0.00000   0.00032  -0.00003   0.00029  -0.00593
   D60        3.11329  -0.00001   0.00059   0.00032   0.00088   3.11417
   D61       -3.13126   0.00000  -0.00025   0.00059   0.00035  -3.13091
   D62       -0.01174  -0.00001   0.00003   0.00093   0.00094  -0.01080
   D63        0.00212   0.00005  -0.00017   0.00041   0.00024   0.00235
   D64        2.89490   0.00013   0.00013   0.00350   0.00355   2.89845
   D65       -3.11728   0.00006  -0.00045   0.00007  -0.00036  -3.11764
   D66       -0.22450   0.00013  -0.00015   0.00315   0.00295  -0.22155
   D67       -1.95037   0.00000   0.00131   0.00220   0.00350  -1.94687
   D68        1.15932  -0.00001   0.00016   0.00198   0.00215   1.16147
   D69        2.81165   0.00018   0.00241   0.00244   0.00485   2.81649
   D70       -0.42521   0.00010   0.00041   0.00127   0.00167  -0.42354
   D71        1.47527  -0.00011   0.00129  -0.00146  -0.00017   1.47510
   D72       -1.69822  -0.00013   0.00014  -0.00169  -0.00152  -1.69974
   D73       -0.04590   0.00006   0.00239  -0.00123   0.00118  -0.04472
   D74        3.00043  -0.00002   0.00039  -0.00239  -0.00200   2.99844
   D75       -1.05696  -0.00002   0.00035  -0.00090  -0.00055  -1.05751
   D76        3.09927   0.00000   0.00019  -0.00067  -0.00048   3.09880
   D77        1.07593   0.00000   0.00024  -0.00069  -0.00045   1.07548
   D78        1.05166  -0.00001   0.00045  -0.00085  -0.00040   1.05125
   D79       -1.07530   0.00000   0.00029  -0.00062  -0.00033  -1.07563
   D80       -3.09864   0.00000   0.00034  -0.00065  -0.00031  -3.09895
   D81        3.13984   0.00000   0.00044  -0.00087  -0.00043   3.13941
   D82        1.01288   0.00001   0.00028  -0.00063  -0.00035   1.01253
   D83       -1.01046   0.00001   0.00034  -0.00066  -0.00033  -1.01079
   D84        0.03502   0.00005  -0.00084   0.00140   0.00055   0.03557
   D85       -3.09575   0.00003  -0.00111   0.00143   0.00031  -3.09544
   D86        2.15896   0.00004  -0.00074   0.00115   0.00041   2.15937
   D87       -0.97181   0.00002  -0.00101   0.00118   0.00016  -0.97165
   D88       -2.09390   0.00005  -0.00074   0.00127   0.00052  -2.09338
   D89        1.05851   0.00004  -0.00101   0.00130   0.00028   1.05880
   D90       -3.13071   0.00003  -0.00044   0.00067   0.00022  -3.13049
   D91       -0.00171  -0.00001  -0.00139   0.00075  -0.00064  -0.00235
   D92        0.00148   0.00004  -0.00021   0.00065   0.00044   0.00191
   D93        3.13047   0.00000  -0.00116   0.00073  -0.00042   3.13005
   D94        3.13115  -0.00005   0.00021  -0.00134  -0.00112   3.13003
   D95        0.00601  -0.00001  -0.00030  -0.00005  -0.00034   0.00567
   D96       -0.00219  -0.00006   0.00001  -0.00131  -0.00130  -0.00349
   D97       -3.12734  -0.00002  -0.00050  -0.00003  -0.00052  -3.12786
   D98       -0.00022  -0.00001   0.00033   0.00027   0.00060   0.00038
   D99        3.05746  -0.00006  -0.00303  -0.00115  -0.00416   3.05330
   D100      -3.13034   0.00003   0.00120   0.00019   0.00139  -3.12895
   D101      -0.07265  -0.00002  -0.00217  -0.00123  -0.00337  -0.07603
   D102       0.00217   0.00006   0.00020   0.00155   0.00175   0.00392
   D103      -3.11463   0.00003  -0.00090   0.00140   0.00050  -3.11413
   D104       3.12727   0.00002   0.00071   0.00026   0.00097   3.12824
   D105       0.01046  -0.00002  -0.00039   0.00011  -0.00027   0.01019
   D106      -0.00120  -0.00003  -0.00032  -0.00111  -0.00143  -0.00263
   D107      -3.05138  -0.00002   0.00358   0.00050   0.00409  -3.04729
   D108       3.11567   0.00000   0.00077  -0.00096  -0.00019   3.11548
   D109       0.06548   0.00001   0.00467   0.00065   0.00533   0.07081
   D110       0.34063   0.00009   0.00618   0.00026   0.00640   0.34703
   D111       1.92814  -0.00007   0.00837   0.00209   0.01046   1.93860
   D112      -2.90412   0.00016   0.00400   0.00058   0.00457  -2.89956
   D113      -1.27521  -0.00007   0.00156  -0.00088   0.00069  -1.27451
   D114      -2.90549   0.00005   0.00185  -0.00155   0.00028  -2.90521
   D115      -1.31797  -0.00011   0.00405   0.00029   0.00434  -1.31363
   D116       0.13295   0.00012  -0.00032  -0.00123  -0.00156   0.13140
   D117       1.76187  -0.00011  -0.00277  -0.00268  -0.00543   1.75644
   D118       0.13495   0.00001   0.00078  -0.00074   0.00005   0.13500
   D119      -2.14057   0.00014  -0.00936  -0.00166  -0.01099  -2.15157
   D120      -0.07404  -0.00001   0.01686   0.00727   0.02422  -0.04982
   D121      -1.68531   0.00007   0.01382   0.00484   0.01865  -1.66666
   D122      -3.10658  -0.00009   0.01913   0.00691   0.02610  -3.08048
   D123       1.55611   0.00011   0.02184   0.00887   0.03075   1.58686
   D124      -2.19651   0.00002   0.00992   0.00709   0.01709  -2.17942
   D125       2.47540   0.00010   0.00688   0.00466   0.01151   2.48692
   D126       1.05414  -0.00007   0.01219   0.00673   0.01897   1.07310
   D127      -0.56636   0.00013   0.01490   0.00868   0.02362  -0.54274
   D128       0.86375  -0.00004   0.00254   0.00178   0.00426   0.86800
   D129      -2.29613  -0.00010   0.00354   0.00044   0.00392  -2.29221
   D130       0.10641  -0.00012  -0.00289  -0.00166  -0.00460   0.10181
   D131      -3.10164  -0.00012   0.00102   0.00010   0.00109  -3.10055
   D132      -3.01756  -0.00006  -0.00385  -0.00037  -0.00426  -3.02181
   D133       0.05758  -0.00006   0.00006   0.00140   0.00143   0.05901
   D134      -1.13986   0.00003   0.00272   0.00283   0.00554  -1.13432
   D135       0.90315   0.00003   0.00258   0.00271   0.00529   0.90844
   D136       3.03293   0.00003   0.00246   0.00266   0.00511   3.03804
   D137       1.98430  -0.00003   0.00367   0.00155   0.00521   1.98952
   D138      -2.25587  -0.00003   0.00353   0.00143   0.00496  -2.25091
   D139      -0.12609  -0.00003   0.00341   0.00138   0.00479  -0.12131
   D140       3.07589  -0.00012   0.00089  -0.00144  -0.00055   3.07533
   D141       1.25630   0.00003   0.00003  -0.00271  -0.00266   1.25364
   D142      -1.50167   0.00010   0.00392   0.00330   0.00720  -1.49447
   D143      -0.18637   0.00018   0.00253   0.00075   0.00323  -0.18313
   D144      -0.09077  -0.00005  -0.00947  -0.00209  -0.01156  -0.10233
   D145      -1.54732  -0.00013  -0.00262  -0.00290  -0.00552  -1.55284
   D146       0.47696  -0.00006  -0.00374  -0.00361  -0.00737   0.46959
   D147       2.55607  -0.00011  -0.00374  -0.00344  -0.00719   2.54889
   D148       1.66068  -0.00012  -0.00652  -0.00465  -0.01119   1.64949
   D149      -2.59822  -0.00005  -0.00765  -0.00537  -0.01304  -2.61127
   D150      -0.51911  -0.00011  -0.00764  -0.00520  -0.01286  -0.53197
   D151       0.76568  -0.00006  -0.00746  -0.00521  -0.01272   0.75296
   D152      -2.44120  -0.00001  -0.00932  -0.00435  -0.01372  -2.45492
   D153      -1.31157  -0.00009  -0.00667  -0.00490  -0.01160  -1.32317
   D154       1.76473  -0.00005  -0.00854  -0.00405  -0.01260   1.75213
   D155       2.92165  -0.00004  -0.00669  -0.00443  -0.01114   2.91050
   D156      -0.28524   0.00001  -0.00855  -0.00357  -0.01214  -0.29738
   D157       0.81785   0.00004   0.00739   0.00411   0.01141   0.82925
   D158      -2.25349   0.00000   0.00944   0.00321   0.01255  -2.24093
   D159       0.00041   0.00000  -0.00025   0.00030   0.00006   0.00046
   D160      -2.92774  -0.00010  -0.00105  -0.00162  -0.00267  -2.93041
   D161       3.07490   0.00004  -0.00219   0.00117  -0.00102   3.07388
   D162       0.14675  -0.00005  -0.00299  -0.00076  -0.00375   0.14301
   D163      -2.62571   0.00005  -0.00632  -0.00354  -0.00985  -2.63556
   D164       0.58788   0.00004  -0.00395  -0.00283  -0.00679   0.58109
   D165      -1.09423  -0.00010  -0.00713  -0.00364  -0.01074  -1.10498
   D166       2.15250  -0.00004  -0.00437  -0.00225  -0.00664   2.14586
   D167      -2.93285   0.00002   0.01514   0.00383   0.01897  -2.91388
   D168      -0.86321   0.00003   0.01573   0.00391   0.01964  -0.84357
   D169       1.25526  -0.00001   0.01352   0.00351   0.01703   1.27229
   D170       0.42018  -0.00005   0.01432   0.00194   0.01626   0.43644
   D171       2.48982  -0.00004   0.01491   0.00202   0.01693   2.50675
   D172      -1.67489  -0.00009   0.01270   0.00162   0.01432  -1.66057
   D173       3.11311   0.00012  -0.01069  -0.00074  -0.01145   3.10166
   D174      -1.35192  -0.00003  -0.01002   0.00052  -0.00953  -1.36145
   D175       1.40969  -0.00009  -0.01348  -0.00534  -0.01877   1.39092
   D176       0.08160  -0.00017  -0.01280  -0.00303  -0.01583   0.06577
   D177       1.08494  -0.00003   0.00270  -0.00261   0.00008   1.08502
   D178       3.12545   0.00002   0.00411  -0.00224   0.00187   3.12733
   D179      -1.03145   0.00002   0.00297  -0.00147   0.00150  -1.02995
   D180      -0.91272  -0.00004   0.00202  -0.00242  -0.00041  -0.91312
   D181       1.12779   0.00001   0.00344  -0.00205   0.00139   1.12918
   D182      -3.02911   0.00001   0.00229  -0.00128   0.00101  -3.02810
   D183      -3.02300  -0.00007   0.00238  -0.00221   0.00017  -3.02283
   D184      -0.98249  -0.00001   0.00380  -0.00183   0.00196  -0.98053
   D185       1.14380  -0.00002   0.00265  -0.00107   0.00158   1.14538
   D186      -3.04591   0.00001   0.00732  -0.00416   0.00316  -3.04275
   D187      -0.96113   0.00003   0.00762  -0.00415   0.00347  -0.95766
   D188       1.14198  -0.00005   0.00781  -0.00493   0.00288   1.14487
   D189      -1.03799  -0.00003   0.00722  -0.00437   0.00285  -1.03514
   D190       1.04679   0.00000   0.00753  -0.00437   0.00316   1.04995
   D191      -3.13328  -0.00008   0.00771  -0.00514   0.00257  -3.13071
   D192       1.05743  -0.00007   0.00727  -0.00476   0.00251   1.05994
   D193      -3.14097  -0.00004   0.00757  -0.00476   0.00281  -3.13816
   D194      -1.03786  -0.00012   0.00776  -0.00553   0.00223  -1.03563
   D195      -2.62260  -0.00006   0.01066  -0.00661   0.00405  -2.61854
   D196       0.54604   0.00000   0.01115  -0.00581   0.00533   0.55137
   D197       1.50849   0.00003   0.00982  -0.00513   0.00469   1.51318
   D198      -1.60605   0.00009   0.01030  -0.00433   0.00597  -1.60009
   D199      -0.46372  -0.00010   0.00910  -0.00602   0.00308  -0.46063
   D200       2.70492  -0.00004   0.00959  -0.00522   0.00436   2.70928
   D201      -3.02759   0.00005   0.01590   0.00271   0.01861  -3.00898
   D202       0.08644   0.00000   0.01538   0.00188   0.01726   0.10370
   D203       0.02994   0.00000  -0.00244  -0.00417  -0.00660   0.02334
   D204       2.96667   0.00008  -0.00638  -0.00008  -0.00645   2.96022
   D205      -3.08421   0.00005  -0.00194  -0.00335  -0.00529  -3.08950
   D206      -0.14748   0.00013  -0.00588   0.00074  -0.00514  -0.15262
         Item               Value     Threshold  Converged?
 Maximum Force            0.000632     0.000450     NO 
 RMS     Force            0.000099     0.000300     YES
 Maximum Displacement     0.079365     0.001800     NO 
 RMS     Displacement     0.014912     0.001200     NO 
 Predicted change in Energy=-3.451318D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.582908   -1.296078    0.895757
      2          6           0        6.113566   -0.098517    0.078802
      3          6           0        5.190126    1.135174    0.146598
      4          6           0        3.846352    0.930325   -0.553069
      5          8           0        3.704230    0.119855   -1.518866
      6          8           0        2.832873    1.678346   -0.088007
      7          6           0        2.459313   -4.876505   -1.777594
      8          6           0        1.220759   -4.805886   -2.695645
      9          6           0        0.363480   -3.600023   -2.418756
     10          6           0        0.405114   -2.635327   -1.425034
     11          7           0       -0.716219   -3.224995   -3.238430
     12          6           0       -1.275529   -2.074814   -2.739837
     13          7           0       -0.615666   -1.694934   -1.637395
     14          6           0       -4.560639   -3.470422    2.362344
     15          6           0       -4.852786   -1.989216    2.680636
     16          6           0       -3.942875   -1.042925    1.943314
     17          6           0       -2.931072   -1.247644    1.018043
     18          7           0       -3.988972    0.350944    2.118367
     19          6           0       -3.029856    0.930862    1.321681
     20          7           0       -2.374412   -0.015838    0.641438
     21          1           0        4.607794   -1.621320    0.510456
     22          1           0        5.471861   -1.032583    1.958464
     23          1           0        6.270085   -2.149785    0.835200
     24          1           0        7.111436    0.183132    0.444668
     25          1           0        6.220780   -0.397041   -0.971079
     26          1           0        4.998035    1.435302    1.184816
     27          1           0        5.678582    1.992607   -0.342099
     28          1           0        3.090793   -3.988603   -1.897856
     29          1           0        3.061082   -5.758988   -2.021695
     30          1           0        2.167577   -4.951703   -0.722661
     31          1           0        1.551104   -4.783901   -3.745039
     32          1           0        0.624348   -5.723120   -2.575121
     33          1           0        1.090187   -2.528324   -0.601325
     34          1           0       -1.019578   -3.716708   -4.069567
     35          1           0       -2.105169   -1.548965   -3.182961
     36          1           0       -4.695927   -3.680919    1.294378
     37          1           0       -3.534705   -3.741031    2.639950
     38          1           0       -5.243502   -4.119419    2.921438
     39          1           0       -4.749982   -1.826339    3.764149
     40          1           0       -5.900841   -1.764667    2.430873
     41          1           0       -2.563249   -2.175176    0.612810
     42          1           0       -4.615568    0.844066    2.741774
     43          1           0       -2.820513    1.986548    1.269589
     44          8           0        0.952639    0.980583   -1.451273
     45          1           0        1.470688    0.420010   -2.069981
     46          1           0        1.796305    1.382816   -0.748546
     47          6           0       -2.724070    2.073948   -2.315602
     48          8           0       -2.080458    0.994138   -2.139406
     49          7           0       -2.124829    3.295650   -2.219942
     50          6           0       -0.681238    3.467300   -2.032257
     51          6           0       -0.235023    3.494799   -0.564274
     52          8           0       -0.715329    2.664628    0.280164
     53          7           0        0.735941    4.383703   -0.260830
     54          1           0       -0.155397    2.598179   -2.451667
     55          1           0       -0.362845    4.371786   -2.561804
     56          1           0       -2.697096    4.123899   -2.335084
     57          1           0        1.101875    4.965909   -1.006339
     58          6           0        1.473336    4.385171    1.018687
     59          1           0        2.024502    5.325867    1.105443
     60          1           0        0.764632    4.316564    1.850144
     61          1           0        2.170590    3.538309    1.037643
     62          6           0       -4.198804    2.051614   -2.667502
     63          1           0       -4.324042    1.589363   -3.653750
     64          1           0       -4.731879    1.427161   -1.943529
     65          1           0       -4.653090    3.047351   -2.689812
     66         30           0       -0.693853    0.147695   -0.635194
     67          6           0        1.862212   -0.583970    4.484960
     68          1           0        2.106344    0.469968    4.692185
     69          1           0        2.676775   -1.163184    4.939476
     70          6           0        1.883087   -0.861866    2.964382
     71          1           0        2.891517   -0.684645    2.561002
     72          1           0        1.653303   -1.915798    2.770688
     73          8           0        0.466562   -0.547794    1.023122
     74          6           0        0.933071   -0.044583    2.099689
     75          7           0        0.624467    1.220604    2.473484
     76          1           0        1.037167    1.620375    3.304760
     77          1           0        0.119171    1.830579    1.823185
     78          6           0        0.530389   -0.965996    5.165674
     79          1           0        0.330537   -2.039108    5.048565
     80          1           0        0.563128   -0.747647    6.240002
     81          1           0       -0.318458   -0.418189    4.735366
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0934100      0.0763676      0.0701919
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4795.4781799668 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33026 LenP2D=  118868.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.006526    0.000585    0.001341 Ang=   0.77 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98541734     A.U. after   11 cycles
            NFock= 11  Conv=0.37D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33026 LenP2D=  118868.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000076946   -0.000166835    0.000031751
      3        6           0.000075514    0.000154574    0.000010600
      4        6           0.000173281    0.000321456   -0.000277044
      5        8           0.000012937   -0.000162275    0.000088598
      6        8           0.000001380   -0.000316637   -0.000145118
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000476   -0.000026608    0.000015752
      9        6           0.000082403   -0.000040421   -0.000096441
     10        6          -0.000126986    0.000013647   -0.000021360
     11        7           0.000127439   -0.000143350   -0.000036355
     12        6          -0.000011035   -0.000413522   -0.000139554
     13        7           0.000169599    0.000437259    0.000405499
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008064    0.000048418    0.000011916
     16        6           0.000017932   -0.000001703   -0.000072427
     17        6           0.000093693    0.000267645   -0.000025815
     18        7          -0.000065907   -0.000157840   -0.000006031
     19        6          -0.000048576    0.000275536    0.000103994
     20        7           0.000167903   -0.000455336    0.000017396
     21        1          -0.000045517    0.000012088    0.000013677
     22        1          -0.000038065   -0.000015467   -0.000053077
     23        1          -0.000028855   -0.000030191   -0.000022720
     24        1           0.000008416    0.000020580   -0.000011409
     25        1          -0.000012919   -0.000024221   -0.000000303
     26        1          -0.000015297    0.000004644   -0.000008730
     27        1          -0.000042571   -0.000052409    0.000020864
     28        1           0.000001043    0.000011794    0.000022476
     29        1           0.000005899    0.000009722    0.000013715
     30        1           0.000007912    0.000010928   -0.000003213
     31        1          -0.000030670    0.000015247   -0.000003428
     32        1          -0.000002767    0.000018034    0.000007291
     33        1           0.000014531    0.000019298    0.000009324
     34        1          -0.000019186    0.000049555    0.000021574
     35        1          -0.000074607    0.000093519    0.000056643
     36        1           0.000010690   -0.000024134    0.000007950
     37        1           0.000007212    0.000020011    0.000007254
     38        1           0.000016915   -0.000006812    0.000009645
     39        1           0.000023303    0.000034252   -0.000012221
     40        1           0.000004745   -0.000040630    0.000025881
     41        1           0.000027954   -0.000019875   -0.000000240
     42        1          -0.000011957   -0.000003148    0.000002350
     43        1           0.000008487   -0.000061999   -0.000035211
     44        8           0.000575784   -0.000102313    0.000110325
     45        1           0.000108774    0.000001422    0.000182765
     46        1          -0.000523294    0.000149228   -0.000261343
     47        6          -0.000088231   -0.000121165    0.000009842
     48        8           0.000312504   -0.000249356    0.000194631
     49        7          -0.000136658    0.000139487   -0.000053295
     50        6           0.000226033    0.000067065    0.000019719
     51        6          -0.000115636   -0.000154883    0.000016478
     52        8           0.000060093    0.000122639   -0.000419245
     53        7          -0.000231762   -0.000121434   -0.000031478
     54        1          -0.000036699    0.000027814    0.000013937
     55        1          -0.000026137    0.000018369    0.000036114
     56        1           0.000003295   -0.000005116   -0.000038445
     57        1           0.000104709    0.000030149   -0.000017589
     58        6           0.000099865    0.000023617    0.000180682
     59        1           0.000001296   -0.000080961    0.000001844
     60        1           0.000042924    0.000062733   -0.000083826
     61        1          -0.000005402    0.000015596    0.000020084
     62        6          -0.000009618    0.000005587    0.000002086
     63        1          -0.000022138    0.000003049   -0.000001266
     64        1          -0.000003649    0.000000064   -0.000003097
     65        1           0.000004280    0.000001118    0.000001711
     66       30          -0.000828146    0.000342771    0.000044434
     67        6          -0.000177441    0.000051005   -0.000086850
     68        1           0.000012961    0.000073552   -0.000021659
     69        1          -0.000057865    0.000022428    0.000001242
     70        6          -0.000141341   -0.000516558    0.000330719
     71        1           0.000120785    0.000088205   -0.000154798
     72        1           0.000029671    0.000130904   -0.000111063
     73        8          -0.000307467    0.000212514   -0.000257226
     74        6           0.000301121   -0.000053142    0.000428604
     75        7          -0.000114258    0.000074805    0.000276881
     76        1          -0.000049723    0.000173982   -0.000040310
     77        1           0.000208272   -0.000087315   -0.000129577
     78        6           0.000230489   -0.000142873    0.000019685
     79        1           0.000037022   -0.000036297    0.000004320
     80        1          -0.000030400   -0.000040740   -0.000065494
     81        1          -0.000089154    0.000146352   -0.000042399
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000828146 RMS     0.000145782

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000517627 RMS     0.000096586
 Search for a local minimum.
 Step number  36 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36
 DE= -6.19D-05 DEPred=-3.45D-05 R= 1.79D+00
 TightC=F SS=  1.41D+00  RLast= 1.62D-01 DXNew= 2.1213D+00 4.8607D-01
 Trust test= 1.79D+00 RLast= 1.62D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1
 ITU=  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00098   0.00169   0.00203   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00261   0.00280   0.00355   0.00418
     Eigenvalues ---    0.00453   0.00507   0.00552   0.00644   0.00657
     Eigenvalues ---    0.00829   0.00921   0.00949   0.01038   0.01053
     Eigenvalues ---    0.01228   0.01329   0.01396   0.01439   0.01487
     Eigenvalues ---    0.01541   0.01623   0.01754   0.01808   0.01854
     Eigenvalues ---    0.01873   0.01937   0.01976   0.02115   0.02142
     Eigenvalues ---    0.02210   0.02236   0.02290   0.02320   0.02366
     Eigenvalues ---    0.02632   0.02723   0.02901   0.03160   0.03374
     Eigenvalues ---    0.03396   0.03485   0.03512   0.03805   0.03876
     Eigenvalues ---    0.04026   0.04063   0.04142   0.04608   0.04726
     Eigenvalues ---    0.04865   0.05144   0.05149   0.05386   0.05398
     Eigenvalues ---    0.05406   0.05421   0.05435   0.05460   0.05490
     Eigenvalues ---    0.05494   0.05525   0.05528   0.05733   0.06004
     Eigenvalues ---    0.06369   0.06793   0.06905   0.07064   0.07216
     Eigenvalues ---    0.07475   0.07491   0.07603   0.07769   0.08227
     Eigenvalues ---    0.08316   0.08560   0.08690   0.09293   0.09373
     Eigenvalues ---    0.09402   0.09494   0.09660   0.09790   0.10121
     Eigenvalues ---    0.10291   0.10524   0.10751   0.12098   0.12180
     Eigenvalues ---    0.12528   0.12712   0.12828   0.12886   0.13154
     Eigenvalues ---    0.13261   0.13813   0.14022   0.14765   0.14926
     Eigenvalues ---    0.15669   0.15814   0.15845   0.15950   0.15968
     Eigenvalues ---    0.15987   0.15991   0.15993   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16006   0.16010   0.16019
     Eigenvalues ---    0.16029   0.16042   0.16072   0.16140   0.16165
     Eigenvalues ---    0.16234   0.16374   0.16646   0.17438   0.19237
     Eigenvalues ---    0.20217   0.21067   0.21315   0.21840   0.21956
     Eigenvalues ---    0.22183   0.22291   0.22453   0.22788   0.22902
     Eigenvalues ---    0.22914   0.23239   0.23476   0.23640   0.24253
     Eigenvalues ---    0.24708   0.24878   0.25013   0.25276   0.26957
     Eigenvalues ---    0.27737   0.27940   0.28118   0.28217   0.28269
     Eigenvalues ---    0.28523   0.28852   0.29577   0.29737   0.30699
     Eigenvalues ---    0.31088   0.31577   0.31879   0.32392   0.33582
     Eigenvalues ---    0.33631   0.33663   0.33672   0.33750   0.33755
     Eigenvalues ---    0.33772   0.33844   0.33932   0.33966   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34051   0.34068   0.34093
     Eigenvalues ---    0.34115   0.34127   0.34165   0.34171   0.34275
     Eigenvalues ---    0.34287   0.34298   0.34301   0.34403   0.34715
     Eigenvalues ---    0.35121   0.35974   0.36291   0.36304   0.36333
     Eigenvalues ---    0.36361   0.37133   0.37204   0.37240   0.37266
     Eigenvalues ---    0.37325   0.37830   0.38472   0.39333   0.39546
     Eigenvalues ---    0.40342   0.42436   0.42653   0.45165   0.45257
     Eigenvalues ---    0.45473   0.45577   0.45605   0.45623   0.47909
     Eigenvalues ---    0.48675   0.48833   0.49083   0.49229   0.50896
     Eigenvalues ---    0.51750   0.54900   0.55437   0.56251   0.57224
     Eigenvalues ---    0.71873   0.72971   0.75055   0.797791000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.00974753D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.61916   -0.17877   -0.53683   -0.25017    0.34662
 Iteration  1 RMS(Cart)=  0.01856746 RMS(Int)=  0.00012347
 Iteration  2 RMS(Cart)=  0.00049016 RMS(Int)=  0.00002479
 New curvilinear step failed, DQL= 3.61D-07 SP=-2.82D-02.
 ITry= 1 IFail=1 DXMaxC= 9.73D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01772831 RMS(Int)=  0.00011509
 Iteration  2 RMS(Cart)=  0.00045898 RMS(Int)=  0.00002425
 New curvilinear step failed, DQL= 3.15D-07 SP=-2.94D-02.
 ITry= 2 IFail=1 DXMaxC= 9.35D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01690995 RMS(Int)=  0.00010709
 Iteration  2 RMS(Cart)=  0.00042906 RMS(Int)=  0.00002374
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00002374
 ITry= 3 IFail=0 DXMaxC= 8.97D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00003   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00010   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00006   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00003   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00004   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00006   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00003   0.00000   0.00000   0.00000  -2.60749
    R1        2.91727  -0.00010  -0.00026  -0.00008  -0.00030   2.91697
    R2        2.07447  -0.00004   0.00011  -0.00005   0.00004   2.07451
    R3        2.07965   0.00005   0.00004  -0.00002   0.00004   2.07969
    R4        2.07414   0.00004  -0.00004   0.00006  -0.00001   2.07413
    R5        2.91492   0.00013   0.00041   0.00043   0.00077   2.91569
    R6        2.07778   0.00000   0.00000  -0.00007  -0.00006   2.07772
    R7        2.07256   0.00000   0.00000   0.00004   0.00003   2.07259
    R8        2.88901   0.00003  -0.00080  -0.00022  -0.00100   2.88801
    R9        2.07429   0.00001  -0.00041   0.00001  -0.00041   2.07388
   R10        2.08094  -0.00002   0.00010  -0.00008   0.00003   2.08096
   R11        2.39766   0.00026  -0.00101  -0.00070  -0.00158   2.39608
   R12        2.53742  -0.00024   0.00154   0.00077   0.00219   2.53961
   R13        4.38422   0.00009   0.02072   0.01561   0.03315   4.41737
   R14        2.38893  -0.00009  -0.01785  -0.01262  -0.02792   2.36101
   R15        2.91644  -0.00003   0.00030   0.00000   0.00034   2.91678
   R16        2.07147   0.00001  -0.00010  -0.00001  -0.00013   2.07134
   R17        2.07051  -0.00001   0.00002  -0.00004   0.00000   2.07052
   R18        2.07324   0.00000   0.00000   0.00002  -0.00001   2.07323
   R19        2.84446  -0.00001   0.00003  -0.00003  -0.00001   2.84446
   R20        2.07942   0.00001  -0.00011   0.00001  -0.00010   2.07932
   R21        2.08003  -0.00002  -0.00003  -0.00006  -0.00008   2.07995
   R22        2.61838  -0.00003  -0.00004   0.00000  -0.00010   2.61828
   R23        2.65791  -0.00003   0.00010  -0.00010   0.00004   2.65795
   R24        2.65332   0.00006  -0.00040   0.00000  -0.00044   2.65288
   R25        2.03466  -0.00002   0.00002   0.00001   0.00003   2.03468
   R26        2.59405  -0.00002   0.00007  -0.00005   0.00006   2.59411
   R27        1.91283   0.00000   0.00001   0.00000   0.00001   1.91283
   R28        2.53188   0.00000  -0.00006   0.00004  -0.00003   2.53185
   R29        2.03633   0.00001  -0.00003   0.00005   0.00001   2.03634
   R30        3.96654   0.00010  -0.00291  -0.00124  -0.00394   3.96259
   R31        2.91571   0.00003   0.00001   0.00005   0.00007   2.91578
   R32        2.07282   0.00001  -0.00001   0.00003   0.00002   2.07283
   R33        2.07253  -0.00001  -0.00007   0.00000  -0.00007   2.07246
   R34        2.07017   0.00001   0.00000   0.00002   0.00002   2.07018
   R35        2.84531  -0.00001  -0.00009   0.00003  -0.00007   2.84524
   R36        2.07964   0.00001   0.00002   0.00001   0.00002   2.07966
   R37        2.07975   0.00000   0.00001  -0.00002   0.00000   2.07974
   R38        2.61970  -0.00001   0.00013  -0.00009   0.00004   2.61974
   R39        2.65615  -0.00010  -0.00035  -0.00005  -0.00039   2.65576
   R40        2.65172  -0.00012  -0.00009  -0.00011  -0.00018   2.65153
   R41        2.03514   0.00001  -0.00008   0.00002  -0.00006   2.03508
   R42        2.59857   0.00005   0.00016   0.00009   0.00024   2.59881
   R43        1.91267  -0.00001  -0.00002  -0.00001  -0.00003   1.91264
   R44        2.52728   0.00004  -0.00003   0.00009   0.00004   2.52732
   R45        2.03618  -0.00006   0.00016  -0.00006   0.00012   2.03630
   R46        4.00016   0.00018   0.00134   0.00045   0.00170   4.00186
   R47        1.85676   0.00002  -0.00037  -0.00015  -0.00049   1.85627
   R48        2.20976   0.00052   0.01417   0.01022   0.02237   2.23213
   R49        3.81267  -0.00038  -0.00583  -0.00333  -0.00851   3.80416
   R50        2.39874  -0.00001   0.00036   0.00004   0.00041   2.39915
   R51        2.57780   0.00020  -0.00043   0.00006  -0.00037   2.57742
   R52        2.86540  -0.00003  -0.00006   0.00000  -0.00006   2.86534
   R53        4.18385   0.00008  -0.00336  -0.00135  -0.00443   4.17942
   R54        2.77001  -0.00010  -0.00036  -0.00036  -0.00066   2.76935
   R55        1.91483   0.00000   0.00002   0.00001   0.00003   1.91485
   R56        2.89988   0.00011   0.00013   0.00001   0.00015   2.90003
   R57        2.07679   0.00001   0.00023   0.00002   0.00024   2.07704
   R58        2.06999   0.00004   0.00008   0.00009   0.00015   2.07014
   R59        2.41482  -0.00001  -0.00033  -0.00040  -0.00064   2.41418
   R60        2.55288  -0.00007  -0.00015   0.00034   0.00012   2.55300
   R61        5.06125   0.00008   0.04407   0.03193   0.06959   5.13085
   R62        1.91661  -0.00003   0.00001  -0.00003  -0.00002   1.91659
   R63        2.79074  -0.00017   0.00004  -0.00022  -0.00014   2.79060
   R64        2.06683  -0.00007  -0.00014   0.00001  -0.00014   2.06669
   R65        2.06861   0.00008  -0.00011   0.00001  -0.00010   2.06851
   R66        2.07328  -0.00001  -0.00005  -0.00005  -0.00009   2.07319
   R67        2.07186   0.00000  -0.00005  -0.00004  -0.00008   2.07178
   R68        2.06858   0.00000   0.00002   0.00004   0.00006   2.06863
   R69        2.06868   0.00000  -0.00002  -0.00001  -0.00002   2.06866
   R70        4.04432  -0.00013   0.00400   0.00063   0.00451   4.04882
   R71        2.08155   0.00007  -0.00090   0.00025  -0.00070   2.08086
   R72        2.07490   0.00003  -0.00011   0.00005  -0.00007   2.07484
   R73        2.92134   0.00019   0.00025  -0.00016   0.00012   2.92145
   R74        2.91720   0.00018   0.00014   0.00005   0.00018   2.91738
   R75        2.07960  -0.00014  -0.00046  -0.00003  -0.00048   2.07912
   R76        2.07103  -0.00015  -0.00028  -0.00005  -0.00032   2.07071
   R77        2.87721   0.00024  -0.00016   0.00058   0.00031   2.87752
   R78        2.41253  -0.00050  -0.00019   0.00009  -0.00012   2.41240
   R79        2.56032   0.00010   0.00020  -0.00020   0.00004   2.56037
   R80        1.90961   0.00010  -0.00015   0.00003  -0.00013   1.90948
   R81        1.93665  -0.00002  -0.00096   0.00053  -0.00053   1.93612
   R82        2.07459   0.00004  -0.00054   0.00008  -0.00048   2.07412
   R83        2.07262   0.00007  -0.00013   0.00001  -0.00012   2.07249
   R84        2.07509   0.00000  -0.00009  -0.00005  -0.00013   2.07495
    A1        1.92776  -0.00002   0.00082   0.00010   0.00091   1.92867
    A2        1.93904   0.00001   0.00014   0.00006   0.00017   1.93920
    A3        1.93796   0.00001  -0.00031  -0.00003  -0.00034   1.93762
    A4        1.89678   0.00003  -0.00067   0.00011  -0.00058   1.89620
    A5        1.88212   0.00000  -0.00010  -0.00012  -0.00017   1.88195
    A6        1.87830  -0.00003   0.00008  -0.00013  -0.00003   1.87827
    A7        1.97294   0.00017   0.00029   0.00058   0.00077   1.97371
    A8        1.91197  -0.00007   0.00003  -0.00043  -0.00031   1.91166
    A9        1.90608  -0.00004   0.00044   0.00020   0.00058   1.90666
   A10        1.90056  -0.00008  -0.00045  -0.00052  -0.00088   1.89968
   A11        1.89472  -0.00002  -0.00038   0.00033  -0.00012   1.89460
   A12        1.87500   0.00003   0.00007  -0.00018  -0.00008   1.87493
   A13        1.98114   0.00015  -0.00129   0.00012  -0.00127   1.97987
   A14        1.94445  -0.00005   0.00010   0.00021   0.00030   1.94475
   A15        1.91527  -0.00009  -0.00114  -0.00055  -0.00157   1.91370
   A16        1.89198  -0.00001   0.00096   0.00047   0.00134   1.89332
   A17        1.86619  -0.00005   0.00030  -0.00045  -0.00003   1.86616
   A18        1.85926   0.00003   0.00125   0.00020   0.00140   1.86066
   A19        2.13225  -0.00005   0.00060   0.00069   0.00107   2.13332
   A20        2.01560   0.00005  -0.00051  -0.00046  -0.00082   2.01478
   A21        2.13524   0.00000  -0.00008  -0.00021  -0.00023   2.13501
   A22        1.77830   0.00015  -0.00341  -0.00178  -0.00484   1.77346
   A23        1.88356  -0.00016   0.00430   0.00219   0.00604   1.88960
   A24        1.93906  -0.00003   0.00006  -0.00019  -0.00009   1.93897
   A25        1.92314  -0.00001   0.00015  -0.00006   0.00007   1.92321
   A26        1.94091   0.00000  -0.00009   0.00007  -0.00004   1.94087
   A27        1.88763   0.00001   0.00038   0.00014   0.00050   1.88813
   A28        1.89041   0.00001  -0.00023   0.00003  -0.00018   1.89023
   A29        1.88080   0.00002  -0.00027   0.00001  -0.00026   1.88054
   A30        1.96525  -0.00005  -0.00030  -0.00038  -0.00067   1.96457
   A31        1.90422   0.00001   0.00037  -0.00001   0.00038   1.90461
   A32        1.90877   0.00001  -0.00036   0.00005  -0.00029   1.90848
   A33        1.90753   0.00003   0.00057   0.00007   0.00064   1.90817
   A34        1.91648   0.00001  -0.00029   0.00018  -0.00013   1.91635
   A35        1.85849   0.00000   0.00004   0.00011   0.00012   1.85861
   A36        2.30849  -0.00003  -0.00022  -0.00044  -0.00067   2.30782
   A37        2.14553   0.00002   0.00034   0.00038   0.00072   2.14625
   A38        1.82904   0.00001  -0.00004   0.00006   0.00000   1.82904
   A39        1.91346   0.00005   0.00002  -0.00007  -0.00002   1.91344
   A40        2.26137   0.00000  -0.00091   0.00033  -0.00065   2.26072
   A41        2.10799  -0.00004   0.00085  -0.00025   0.00064   2.10863
   A42        1.90130  -0.00005  -0.00003   0.00002  -0.00003   1.90127
   A43        2.18836   0.00004  -0.00006   0.00007   0.00000   2.18836
   A44        2.19340   0.00000   0.00008  -0.00011   0.00000   2.19340
   A45        1.91321   0.00010  -0.00014  -0.00003  -0.00019   1.91302
   A46        2.18122  -0.00004   0.00028  -0.00004   0.00026   2.18149
   A47        2.18853  -0.00006  -0.00014   0.00007  -0.00007   2.18846
   A48        1.86775  -0.00011   0.00019   0.00003   0.00023   1.86798
   A49        2.14459  -0.00030   0.00032  -0.00098  -0.00060   2.14399
   A50        2.24392   0.00044   0.00092   0.00190   0.00257   2.24649
   A51        1.94091   0.00003   0.00000   0.00016   0.00013   1.94104
   A52        1.94097  -0.00002   0.00006  -0.00012  -0.00004   1.94093
   A53        1.92348   0.00000  -0.00026   0.00005  -0.00022   1.92326
   A54        1.89070   0.00000   0.00007  -0.00001   0.00007   1.89076
   A55        1.88214  -0.00002   0.00000  -0.00012  -0.00010   1.88204
   A56        1.88362   0.00001   0.00014   0.00003   0.00017   1.88379
   A57        1.96914  -0.00001   0.00000  -0.00002  -0.00002   1.96912
   A58        1.90445   0.00001  -0.00003  -0.00012  -0.00013   1.90433
   A59        1.90643  -0.00001  -0.00006   0.00006  -0.00001   1.90642
   A60        1.90993  -0.00001  -0.00002  -0.00014  -0.00013   1.90980
   A61        1.91360   0.00003   0.00008   0.00025   0.00028   1.91388
   A62        1.85689   0.00000   0.00003  -0.00004   0.00000   1.85688
   A63        2.31191   0.00001  -0.00068   0.00002  -0.00068   2.31123
   A64        2.14414   0.00003   0.00055   0.00012   0.00066   2.14479
   A65        1.82710  -0.00004   0.00014  -0.00015   0.00002   1.82712
   A66        1.91669   0.00007  -0.00018   0.00020  -0.00002   1.91667
   A67        2.24928  -0.00007  -0.00021  -0.00016  -0.00035   2.24893
   A68        2.11714   0.00000   0.00038  -0.00003   0.00036   2.11750
   A69        1.89989   0.00004   0.00002   0.00014   0.00013   1.90002
   A70        2.18972  -0.00002   0.00004   0.00002   0.00006   2.18978
   A71        2.19343  -0.00002  -0.00007  -0.00014  -0.00018   2.19325
   A72        1.91558  -0.00005  -0.00014  -0.00013  -0.00024   1.91534
   A73        2.18549   0.00000  -0.00012   0.00025   0.00009   2.18557
   A74        2.18186   0.00005   0.00026  -0.00015   0.00014   2.18200
   A75        1.86551  -0.00002   0.00015  -0.00005   0.00011   1.86562
   A76        2.14674   0.00030  -0.00087  -0.00060  -0.00138   2.14536
   A77        2.26682  -0.00028   0.00039   0.00067   0.00094   2.26775
   A78        1.76631   0.00012   0.00018   0.00037   0.00051   1.76681
   A79        2.03695   0.00008  -0.00117  -0.00200  -0.00277   2.03417
   A80        2.08025  -0.00034   0.00560   0.00119   0.00653   2.08679
   A81        2.01731  -0.00026  -0.00315  -0.00351  -0.00593   2.01137
   A82        2.12868   0.00006   0.00017   0.00053   0.00057   2.12926
   A83        2.10926  -0.00003  -0.00059  -0.00029  -0.00081   2.10846
   A84        2.04509  -0.00003   0.00042  -0.00023   0.00025   2.04534
   A85        2.39954  -0.00023   0.00106   0.00054   0.00147   2.40101
   A86        2.14895  -0.00005  -0.00014   0.00068   0.00034   2.14929
   A87        2.06689   0.00002   0.00014  -0.00043  -0.00018   2.06671
   A88        2.06580   0.00003   0.00020  -0.00020   0.00007   2.06587
   A89        1.99430   0.00002  -0.00014   0.00027   0.00006   1.99435
   A90        1.90683  -0.00004  -0.00007  -0.00001  -0.00011   1.90672
   A91        1.89763   0.00006   0.00055   0.00012   0.00067   1.89831
   A92        1.81328   0.00003  -0.00086  -0.00033  -0.00111   1.81217
   A93        1.94244  -0.00004   0.00094  -0.00023   0.00075   1.94319
   A94        1.90650  -0.00003  -0.00053   0.00018  -0.00039   1.90611
   A95        2.10740   0.00010  -0.00012   0.00034   0.00015   2.10754
   A96        2.02157  -0.00010  -0.00037  -0.00053  -0.00080   2.02077
   A97        2.15219   0.00000   0.00039   0.00023   0.00057   2.15276
   A98        1.96238  -0.00025  -0.01288  -0.00723  -0.01867   1.94371
   A99        2.06228  -0.00004  -0.00016   0.00022   0.00001   2.06229
   A100       2.15814  -0.00003   0.00058  -0.00027   0.00036   2.15850
   A101       2.04444   0.00007   0.00021   0.00031   0.00046   2.04490
   A102       1.89780   0.00003  -0.00001   0.00029   0.00022   1.89802
   A103       1.91215   0.00003  -0.00051  -0.00030  -0.00076   1.91139
   A104       1.90873  -0.00003   0.00041   0.00078   0.00103   1.90976
   A105       1.89643  -0.00004   0.00086  -0.00018   0.00072   1.89715
   A106       1.92012  -0.00003   0.00094  -0.00041   0.00061   1.92073
   A107       1.92831   0.00003  -0.00166  -0.00018  -0.00180   1.92651
   A108       1.90294  -0.00003  -0.00010  -0.00015  -0.00022   1.90272
   A109       1.90556   0.00000  -0.00026   0.00003  -0.00024   1.90532
   A110       1.97680   0.00001  -0.00001   0.00013   0.00009   1.97689
   A111       1.87423   0.00001   0.00000  -0.00003  -0.00002   1.87421
   A112       1.89417   0.00001   0.00029   0.00005   0.00033   1.89450
   A113       1.90740   0.00000   0.00009  -0.00004   0.00006   1.90746
   A114       1.82318  -0.00019   0.00085   0.00090   0.00159   1.82477
   A115       1.71011   0.00033   0.00447   0.00519   0.00855   1.71866
   A116       1.60536  -0.00008   0.00236   0.00227   0.00422   1.60957
   A117       1.63533   0.00005   0.00471   0.00097   0.00545   1.64078
   A118       1.51283  -0.00009  -0.00292  -0.00056  -0.00338   1.50945
   A119       1.43045  -0.00007  -0.00421  -0.00401  -0.00741   1.42304
   A120       1.50881   0.00014  -0.00254  -0.00102  -0.00335   1.50545
   A121       1.64934   0.00018   0.00275  -0.00019   0.00257   1.65191
   A122       1.32517  -0.00006  -0.00089  -0.00205  -0.00249   1.32269
   A123       1.57588  -0.00024  -0.00054  -0.00012  -0.00067   1.57522
   A124       1.43831   0.00018  -0.00333  -0.00200  -0.00497   1.43334
   A125       1.61573  -0.00018  -0.00363  -0.00148  -0.00481   1.61092
   A126       1.83635   0.00000   0.00010  -0.00018  -0.00004   1.83630
   A127       1.93270   0.00004   0.00094  -0.00034   0.00066   1.93336
   A128       1.92308  -0.00007  -0.00049   0.00038  -0.00019   1.92289
   A129       1.87793  -0.00007  -0.00008  -0.00022  -0.00026   1.87767
   A130       1.90388   0.00006  -0.00012   0.00016   0.00000   1.90388
   A131       1.98329   0.00003  -0.00031   0.00017  -0.00018   1.98311
   A132       1.92194  -0.00015   0.00013  -0.00040  -0.00019   1.92174
   A133       1.92184  -0.00004  -0.00073  -0.00004  -0.00076   1.92108
   A134       2.04171   0.00016  -0.00035   0.00042  -0.00001   2.04170
   A135       1.85690   0.00010   0.00215  -0.00004   0.00212   1.85902
   A136       1.85163  -0.00001  -0.00113  -0.00044  -0.00149   1.85014
   A137       1.85981  -0.00006   0.00020   0.00047   0.00058   1.86039
   A138       2.37959  -0.00046  -0.00148  -0.00043  -0.00183   2.37776
   A139       2.08902   0.00000   0.00046  -0.00045   0.00010   2.08912
   A140       2.07910   0.00028  -0.00161   0.00024  -0.00141   2.07768
   A141       2.11471  -0.00028   0.00111   0.00023   0.00129   2.11601
   A142       2.09827   0.00014  -0.00101  -0.00077  -0.00163   2.09664
   A143       2.08638  -0.00001   0.00137   0.00149   0.00257   2.08894
   A144       2.08046  -0.00010  -0.00033  -0.00107  -0.00118   2.07928
   A145       1.93041   0.00009  -0.00032   0.00024  -0.00013   1.93029
   A146       1.93576  -0.00001   0.00014  -0.00025  -0.00007   1.93569
   A147       1.95052  -0.00017   0.00032  -0.00024   0.00013   1.95065
   A148       1.88023  -0.00003   0.00048  -0.00015   0.00036   1.88059
   A149       1.88086   0.00008   0.00034   0.00015   0.00045   1.88131
   A150       1.88347   0.00005  -0.00096   0.00027  -0.00074   1.88274
   A151       2.97422   0.00015   0.00203   0.00290   0.00428   2.97850
   A152       3.25363  -0.00026  -0.00336  -0.00310  -0.00581   3.24782
   A153       3.53329   0.00014   0.00532   0.00609   0.01014   3.54343
   A154       3.24069  -0.00004   0.00707   0.00324   0.00966   3.25035
   A155       3.13435  -0.00013   0.00110  -0.00065   0.00058   3.13493
   A156       3.24658  -0.00010   0.00116  -0.00038   0.00085   3.24743
   A157       3.17484   0.00007   0.00097   0.00040   0.00128   3.17612
   A158       3.24003  -0.00003   0.00374   0.00074   0.00436   3.24439
    D1        1.06711   0.00004   0.00168   0.00108   0.00252   1.06963
    D2       -3.09324   0.00001   0.00131   0.00049   0.00170  -3.09154
    D3       -1.04409  -0.00002   0.00166   0.00014   0.00176  -1.04233
    D4       -1.03915   0.00001   0.00188   0.00083   0.00253  -1.03662
    D5        1.08369  -0.00002   0.00151   0.00024   0.00170   1.08540
    D6        3.13284  -0.00004   0.00186  -0.00011   0.00177   3.13461
    D7       -3.12893   0.00004   0.00189   0.00098   0.00268  -3.12624
    D8       -1.00609   0.00001   0.00152   0.00039   0.00186  -1.00423
    D9        1.04306  -0.00002   0.00187   0.00003   0.00192   1.04498
   D10       -1.18180  -0.00008   0.00603  -0.00681   0.00062  -1.18118
   D11        0.95985  -0.00001   0.00642  -0.00595   0.00168   0.96153
   D12        3.01463  -0.00006   0.00730  -0.00592   0.00260   3.01722
   D13        2.97214  -0.00005   0.00613  -0.00627   0.00113   2.97326
   D14       -1.16940   0.00001   0.00652  -0.00541   0.00219  -1.16721
   D15        0.88538  -0.00003   0.00740  -0.00538   0.00310   0.88848
   D16        0.93583  -0.00003   0.00651  -0.00595   0.00176   0.93759
   D17        3.07748   0.00004   0.00689  -0.00509   0.00282   3.08030
   D18       -1.15093  -0.00001   0.00778  -0.00506   0.00374  -1.14719
   D19       -0.47668  -0.00001  -0.01679  -0.00076  -0.01738  -0.49406
   D20        2.67962   0.00003  -0.01720  -0.00231  -0.01904   2.66058
   D21       -2.64701  -0.00005  -0.01674  -0.00146  -0.01789  -2.66490
   D22        0.50929   0.00000  -0.01715  -0.00301  -0.01955   0.48973
   D23        1.63784  -0.00006  -0.01881  -0.00169  -0.02015   1.61769
   D24       -1.48904  -0.00001  -0.01922  -0.00324  -0.02182  -1.51086
   D25       -3.10961   0.00009   0.00657  -0.00049   0.00606  -3.10355
   D26        0.01627   0.00005   0.00700   0.00116   0.00784   0.02411
   D27       -3.12503  -0.00019  -0.00583   0.00002  -0.00586  -3.13090
   D28        0.03129  -0.00014  -0.00625  -0.00154  -0.00754   0.02375
   D29       -0.14253   0.00005  -0.00485  -0.00051  -0.00525  -0.14779
   D30       -0.13066   0.00007   0.00162   0.00014   0.00173  -0.12893
   D31        2.08195   0.00010   0.00485  -0.00064   0.00428   2.08622
   D32       -1.03601  -0.00001   0.00072  -0.00087   0.00001  -1.03600
   D33        1.08506  -0.00001   0.00150  -0.00104   0.00065   1.08571
   D34        3.11147   0.00000   0.00155  -0.00088   0.00085   3.11232
   D35       -3.12773   0.00000   0.00011  -0.00089  -0.00060  -3.12834
   D36       -1.00666   0.00000   0.00089  -0.00105   0.00004  -1.00663
   D37        1.01975   0.00001   0.00094  -0.00089   0.00023   1.01998
   D38        1.07108  -0.00001   0.00041  -0.00091  -0.00030   1.07077
   D39       -3.09104  -0.00001   0.00119  -0.00108   0.00034  -3.09070
   D40       -1.06463   0.00000   0.00124  -0.00092   0.00053  -1.06409
   D41       -0.13089   0.00002  -0.01889  -0.00740  -0.02482  -0.15571
   D42        2.99015   0.00002  -0.01411  -0.00774  -0.02030   2.96985
   D43       -2.25008   0.00003  -0.01956  -0.00719  -0.02531  -2.27539
   D44        0.87096   0.00003  -0.01478  -0.00752  -0.02079   0.85017
   D45        2.00047   0.00001  -0.01977  -0.00747  -0.02575   1.97472
   D46       -1.16168   0.00001  -0.01499  -0.00780  -0.02123  -1.18291
   D47        3.11821   0.00003   0.00416  -0.00066   0.00362   3.12183
   D48        0.00604  -0.00005   0.00558  -0.00099   0.00477   0.01082
   D49       -0.00554   0.00003   0.00000  -0.00037  -0.00031  -0.00585
   D50       -3.11771  -0.00005   0.00142  -0.00071   0.00084  -3.11686
   D51       -3.11892  -0.00001  -0.00367   0.00047  -0.00328  -3.12220
   D52        0.00611  -0.00004  -0.00419  -0.00071  -0.00476   0.00135
   D53        0.00694  -0.00001  -0.00001   0.00021   0.00017   0.00711
   D54        3.13198  -0.00004  -0.00053  -0.00098  -0.00131   3.13066
   D55        0.00214  -0.00004   0.00001   0.00040   0.00035   0.00248
   D56       -2.91122  -0.00023  -0.00632  -0.00381  -0.00941  -2.92063
   D57        3.11733   0.00003  -0.00130   0.00071  -0.00072   3.11661
   D58        0.20398  -0.00016  -0.00763  -0.00350  -0.01047   0.19350
   D59       -0.00593  -0.00002   0.00002   0.00003   0.00004  -0.00589
   D60        3.11417  -0.00004   0.00039  -0.00034   0.00009   3.11426
   D61       -3.13091   0.00001   0.00054   0.00122   0.00153  -3.12938
   D62       -0.01080  -0.00001   0.00091   0.00085   0.00158  -0.00922
   D63        0.00235   0.00004  -0.00002  -0.00026  -0.00024   0.00212
   D64        2.89845   0.00011   0.00677   0.00375   0.00970   2.90815
   D65       -3.11764   0.00005  -0.00039   0.00011  -0.00029  -3.11793
   D66       -0.22155   0.00012   0.00639   0.00412   0.00965  -0.21190
   D67       -1.94687   0.00002   0.00159   0.00240   0.00350  -1.94337
   D68        1.16147  -0.00005   0.00062   0.00200   0.00222   1.16369
   D69        2.81649   0.00014   0.00396   0.00238   0.00587   2.82236
   D70       -0.42354   0.00017   0.00022   0.00164   0.00151  -0.42203
   D71        1.47510  -0.00011  -0.00613  -0.00240  -0.00804   1.46706
   D72       -1.69974  -0.00018  -0.00709  -0.00279  -0.00932  -1.70906
   D73       -0.04472   0.00001  -0.00376  -0.00242  -0.00567  -0.05039
   D74        2.99844   0.00004  -0.00750  -0.00316  -0.01003   2.98840
   D75       -1.05751  -0.00002  -0.00067  -0.00079  -0.00130  -1.05880
   D76        3.09880   0.00000  -0.00062  -0.00051  -0.00103   3.09777
   D77        1.07548   0.00000  -0.00061  -0.00043  -0.00096   1.07452
   D78        1.05125  -0.00002  -0.00054  -0.00077  -0.00115   1.05010
   D79       -1.07563   0.00000  -0.00049  -0.00050  -0.00089  -1.07652
   D80       -3.09895   0.00000  -0.00048  -0.00042  -0.00081  -3.09976
   D81        3.13941  -0.00001  -0.00049  -0.00077  -0.00111   3.13830
   D82        1.01253   0.00001  -0.00045  -0.00050  -0.00085   1.01168
   D83       -1.01079   0.00001  -0.00043  -0.00042  -0.00077  -1.01156
   D84        0.03557   0.00004   0.00270   0.00230   0.00454   0.04012
   D85       -3.09544   0.00005   0.00195   0.00411   0.00523  -3.09021
   D86        2.15937   0.00003   0.00265   0.00204   0.00428   2.16364
   D87       -0.97165   0.00004   0.00189   0.00384   0.00497  -0.96668
   D88       -2.09338   0.00004   0.00271   0.00206   0.00436  -2.08902
   D89        1.05880   0.00005   0.00196   0.00386   0.00505   1.06385
   D90       -3.13049   0.00001  -0.00018   0.00055   0.00026  -3.13023
   D91       -0.00235   0.00000  -0.00124   0.00103  -0.00041  -0.00277
   D92        0.00191   0.00001   0.00047  -0.00101  -0.00034   0.00158
   D93        3.13005   0.00000  -0.00058  -0.00054  -0.00101   3.12904
   D94        3.13003   0.00000  -0.00023   0.00035   0.00006   3.13009
   D95        0.00567   0.00000   0.00029  -0.00081  -0.00035   0.00531
   D96       -0.00349   0.00001  -0.00080   0.00173   0.00059  -0.00290
   D97       -3.12786   0.00000  -0.00028   0.00057   0.00018  -3.12768
   D98        0.00038  -0.00002   0.00003  -0.00008  -0.00004   0.00034
   D99        3.05330  -0.00003  -0.00360   0.00017  -0.00346   3.04984
   D100      -3.12895  -0.00001   0.00099  -0.00052   0.00058  -3.12837
   D101      -0.07603  -0.00002  -0.00263  -0.00026  -0.00284  -0.07887
   D102       0.00392  -0.00002   0.00086  -0.00188  -0.00064   0.00327
   D103      -3.11413   0.00001   0.00032  -0.00063  -0.00019  -3.11432
   D104       3.12824  -0.00002   0.00033  -0.00071  -0.00023   3.12801
   D105       0.01019   0.00001  -0.00020   0.00054   0.00023   0.01042
   D106      -0.00263   0.00002  -0.00054   0.00120   0.00042  -0.00221
   D107      -3.04729   0.00000   0.00352   0.00101   0.00433  -3.04296
   D108       3.11548   0.00000  -0.00001  -0.00003  -0.00004   3.11544
   D109       0.07081  -0.00003   0.00405  -0.00022   0.00388   0.07469
   D110       0.34703   0.00001   0.00403   0.00051   0.00442   0.35145
   D111       1.93860  -0.00008   0.00570   0.00266   0.00782   1.94643
   D112      -2.89956   0.00011   0.00287   0.00089   0.00357  -2.89598
   D113      -1.27451  -0.00008  -0.00015  -0.00019  -0.00028  -1.27479
   D114      -2.90521   0.00002  -0.00054   0.00077   0.00005  -2.90515
   D115      -1.31363  -0.00008   0.00113   0.00292   0.00346  -1.31017
   D116       0.13140   0.00012  -0.00170   0.00114  -0.00079   0.13060
   D117       1.75644  -0.00007  -0.00472   0.00007  -0.00464   1.75180
   D118       0.13500  -0.00001   0.00042   0.00004   0.00046   0.13545
   D119      -2.15157   0.00028  -0.00632  -0.00044  -0.00665  -2.15822
   D120      -0.04982  -0.00001   0.01711   0.00840   0.02390  -0.02592
   D121      -1.66666   0.00002   0.01398   0.00569   0.01850  -1.64817
   D122      -3.08048  -0.00011   0.01826   0.00795   0.02465  -3.05583
   D123       1.58686   0.00001   0.02185   0.00944   0.02943   1.61630
   D124      -2.17942   0.00005   0.01265   0.00868   0.01968  -2.15974
   D125       2.48692   0.00008   0.00952   0.00597   0.01428   2.50119
   D126       1.07310  -0.00006   0.01380   0.00823   0.02043   1.09354
   D127      -0.54274   0.00007   0.01739   0.00972   0.02521  -0.51753
   D128       0.86800  -0.00005   0.00169   0.00139   0.00274   0.87075
   D129      -2.29221  -0.00007   0.00188   0.00216   0.00356  -2.28865
   D130       0.10181  -0.00004  -0.00235   0.00014  -0.00227   0.09954
   D131      -3.10055  -0.00005   0.00153   0.00118   0.00245  -3.09810
   D132      -3.02181  -0.00002  -0.00253  -0.00060  -0.00304  -3.02485
   D133       0.05901  -0.00003   0.00135   0.00044   0.00168   0.06069
   D134      -1.13432   0.00001   0.00328   0.00162   0.00457  -1.12974
   D135       0.90844   0.00000   0.00307   0.00152   0.00429   0.91273
   D136       3.03804   0.00001   0.00299   0.00158   0.00426   3.04230
   D137       1.98952  -0.00001   0.00346   0.00236   0.00535   1.99487
   D138      -2.25091  -0.00001   0.00326   0.00226   0.00507  -2.24584
   D139      -0.12131   0.00000   0.00318   0.00232   0.00503  -0.11627
   D140       3.07533  -0.00016  -0.00018  -0.00345  -0.00294   3.07240
   D141       1.25364   0.00003  -0.00087  -0.00423  -0.00424   1.24940
   D142      -1.49447   0.00017   0.00461   0.00194   0.00614  -1.48833
   D143      -0.18313   0.00010   0.00292  -0.00034   0.00260  -0.18053
   D144      -0.10233  -0.00005  -0.00875  -0.00353  -0.01159  -0.11392
   D145      -1.55284  -0.00006  -0.00452  -0.00322  -0.00709  -1.55993
   D146       0.46959  -0.00004  -0.00573  -0.00348  -0.00852   0.46107
   D147       2.54889  -0.00006  -0.00609  -0.00321  -0.00866   2.54023
   D148       1.64949  -0.00006  -0.00839  -0.00425  -0.01180   1.63768
   D149      -2.61127  -0.00003  -0.00960  -0.00451  -0.01323  -2.62450
   D150      -0.53197  -0.00006  -0.00996  -0.00424  -0.01337  -0.54534
   D151       0.75296  -0.00011  -0.00856  -0.00682  -0.01406   0.73890
   D152      -2.45492  -0.00008  -0.01029  -0.00622  -0.01531  -2.47023
   D153      -1.32317  -0.00009  -0.00784  -0.00673  -0.01323  -1.33641
   D154       1.75213  -0.00005  -0.00957  -0.00613  -0.01449   1.73764
   D155       2.91050  -0.00006  -0.00718  -0.00664  -0.01251   2.89800
   D156      -0.29738  -0.00002  -0.00891  -0.00604  -0.01376  -0.31114
   D157       0.82925   0.00008   0.00776   0.00434   0.01115   0.84040
   D158      -2.24093   0.00004   0.00966   0.00372   0.01255  -2.22838
   D159       0.00046   0.00000   0.00180  -0.00040   0.00149   0.00195
   D160      -2.93041  -0.00004  -0.00185  -0.00188  -0.00335  -2.93377
   D161       3.07388   0.00004   0.00000   0.00022   0.00018   3.07406
   D162       0.14301   0.00000  -0.00365  -0.00126  -0.00466   0.13834
   D163      -2.63556   0.00010  -0.00538  -0.00274  -0.00755  -2.64311
   D164       0.58109   0.00014  -0.00340  -0.00186  -0.00490   0.57619
   D165      -1.10498  -0.00001  -0.00734  -0.00253  -0.00934  -1.11432
   D166       2.14586  -0.00007  -0.00308  -0.00170  -0.00448   2.14138
   D167      -2.91388  -0.00002   0.01152   0.00359   0.01439  -2.89949
   D168      -0.84357  -0.00004   0.01225   0.00337   0.01494  -0.82863
   D169       1.27229   0.00001   0.01014   0.00344   0.01289   1.28519
   D170       0.43644  -0.00004   0.00794   0.00213   0.00964   0.44608
   D171       2.50675  -0.00006   0.00867   0.00191   0.01020   2.51694
   D172      -1.66057  -0.00002   0.00656   0.00198   0.00815  -1.65242
   D173       3.10166   0.00014  -0.00895  -0.00039  -0.00928   3.09238
   D174      -1.36145  -0.00005  -0.00844   0.00042  -0.00812  -1.36958
   D175       1.39092  -0.00018  -0.01345  -0.00560  -0.01788   1.37304
   D176       0.06577  -0.00010  -0.01257  -0.00355  -0.01539   0.05037
   D177       1.08502  -0.00003  -0.00184  -0.00134  -0.00291   1.08211
   D178       3.12733  -0.00002   0.00042  -0.00165  -0.00090   3.12643
   D179      -1.02995  -0.00001  -0.00017  -0.00073  -0.00075  -1.03071
   D180      -0.91312  -0.00001  -0.00240  -0.00082  -0.00306  -0.91618
   D181       1.12918   0.00000  -0.00014  -0.00113  -0.00104   1.12813
   D182      -3.02810   0.00001  -0.00073  -0.00022  -0.00090  -3.02900
   D183      -3.02283  -0.00006  -0.00199  -0.00098  -0.00277  -3.02560
   D184      -0.98053  -0.00005   0.00027  -0.00129  -0.00076  -0.98129
   D185       1.14538  -0.00004  -0.00032  -0.00037  -0.00061   1.14476
   D186      -3.04275  -0.00003  -0.00041  -0.00454  -0.00404  -3.04679
   D187      -0.95766  -0.00001   0.00007  -0.00473  -0.00371  -0.96138
   D188       1.14487  -0.00007  -0.00083  -0.00472  -0.00461   1.14026
   D189      -1.03514  -0.00003  -0.00063  -0.00445  -0.00419  -1.03933
   D190       1.04995   0.00000  -0.00015  -0.00465  -0.00387   1.04608
   D191      -3.13071  -0.00007  -0.00105  -0.00464  -0.00476  -3.13547
   D192       1.05994  -0.00005  -0.00102  -0.00451  -0.00463   1.05530
   D193      -3.13816  -0.00003  -0.00055  -0.00471  -0.00431   3.14072
   D194      -1.03563  -0.00009  -0.00145  -0.00470  -0.00520  -1.04083
   D195      -2.61854  -0.00009   0.00541  -0.00372   0.00244  -2.61611
   D196       0.55137  -0.00005   0.00699  -0.00473   0.00321   0.55458
   D197       1.51318   0.00001   0.00638  -0.00313   0.00388   1.51707
   D198      -1.60009   0.00005   0.00797  -0.00414   0.00465  -1.59543
   D199      -0.46063  -0.00007   0.00436  -0.00309   0.00189  -0.45874
   D200       2.70928  -0.00003   0.00595  -0.00410   0.00266   2.71195
   D201      -3.00898   0.00000   0.01602  -0.00237   0.01413  -2.99485
   D202       0.10370  -0.00003   0.01436  -0.00133   0.01330   0.11699
   D203       0.02334   0.00005  -0.00502   0.00629   0.00002   0.02336
   D204       2.96022   0.00021  -0.00487   0.00420  -0.00151   2.95870
   D205      -3.08950   0.00009  -0.00340   0.00528   0.00082  -3.08868
   D206      -0.15262   0.00024  -0.00325   0.00318  -0.00071  -0.15333
         Item               Value     Threshold  Converged?
 Maximum Force            0.000518     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.089716     0.001800     NO 
 RMS     Displacement     0.016712     0.001200     NO 
 Predicted change in Energy=-2.934476D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.589696   -1.293782    0.909469
      2          6           0        6.120759   -0.108731    0.075018
      3          6           0        5.199482    1.127899    0.125804
      4          6           0        3.855232    0.913423   -0.568891
      5          8           0        3.714301    0.102661   -1.533516
      6          8           0        2.837414    1.653905   -0.097930
      7          6           0        2.459446   -4.900605   -1.720260
      8          6           0        1.204984   -4.859143   -2.618583
      9          6           0        0.354753   -3.642707   -2.367428
     10          6           0        0.401108   -2.659342   -1.392467
     11          7           0       -0.724311   -3.279259   -3.193169
     12          6           0       -1.278519   -2.117417   -2.716305
     13          7           0       -0.615809   -1.719172   -1.622105
     14          6           0       -4.555062   -3.439289    2.409765
     15          6           0       -4.852482   -1.953828    2.702478
     16          6           0       -3.944206   -1.017268    1.950926
     17          6           0       -2.933270   -1.235076    1.027663
     18          7           0       -3.990173    0.378735    2.106244
     19          6           0       -3.032309    0.947593    1.299916
     20          7           0       -2.377347   -0.008772    0.632812
     21          1           0        4.614797   -1.625560    0.529168
     22          1           0        5.477872   -1.014497    1.968077
     23          1           0        6.277265   -2.148000    0.862120
     24          1           0        7.119066    0.177080    0.436343
     25          1           0        6.227169   -0.421907   -0.970685
     26          1           0        5.010277    1.444685    1.159366
     27          1           0        5.689306    1.975471   -0.378512
     28          1           0        3.089670   -4.018464   -1.881795
     29          1           0        3.055557   -5.792268   -1.944048
     30          1           0        2.186054   -4.938942   -0.658457
     31          1           0        1.516531   -4.874208   -3.673774
     32          1           0        0.609487   -5.770339   -2.455603
     33          1           0        1.088175   -2.539430   -0.572187
     34          1           0       -1.029726   -3.785047   -4.015060
     35          1           0       -2.106563   -1.596737   -3.168440
     36          1           0       -4.688943   -3.668653    1.345505
     37          1           0       -3.528451   -3.701562    2.692672
     38          1           0       -5.236275   -4.080759    2.979477
     39          1           0       -4.751900   -1.772427    3.783265
     40          1           0       -5.900872   -1.736961    2.447402
     41          1           0       -2.565512   -2.168454    0.636115
     42          1           0       -4.616054    0.880661    2.723286
     43          1           0       -2.823295    2.002535    1.232440
     44          8           0        0.950990    0.965957   -1.453157
     45          1           0        1.462109    0.408325   -2.079821
     46          1           0        1.809834    1.365206   -0.747325
     47          6           0       -2.722182    2.047727   -2.337550
     48          8           0       -2.078343    0.969352   -2.152074
     49          7           0       -2.123294    3.270339   -2.255000
     50          6           0       -0.680172    3.444750   -2.068996
     51          6           0       -0.235306    3.498260   -0.601236
     52          8           0       -0.727789    2.693794    0.260380
     53          7           0        0.748621    4.379387   -0.317212
     54          1           0       -0.154370    2.567292   -2.471078
     55          1           0       -0.359914    4.338586   -2.615391
     56          1           0       -2.696619    4.097174   -2.375057
     57          1           0        1.122724    4.939864   -1.075204
     58          6           0        1.482633    4.402142    0.963965
     59          1           0        2.036434    5.342515    1.035146
     60          1           0        0.770994    4.350286    1.794054
     61          1           0        2.176509    3.553212    1.001974
     62          6           0       -4.197772    2.021108   -2.685411
     63          1           0       -4.325484    1.544449   -3.664410
     64          1           0       -4.729144    1.407404   -1.951026
     65          1           0       -4.651698    3.016611   -2.720963
     66         30           0       -0.693555    0.133789   -0.643565
     67          6           0        1.861502   -0.502378    4.493145
     68          1           0        2.098954    0.555927    4.683205
     69          1           0        2.680222   -1.068952    4.955960
     70          6           0        1.882451   -0.805352    2.977302
     71          1           0        2.888363   -0.625534    2.569503
     72          1           0        1.660073   -1.863955    2.802309
     73          8           0        0.459021   -0.534434    1.034394
     74          6           0        0.925417   -0.009251    2.100386
     75          7           0        0.612304    1.260904    2.453071
     76          1           0        1.026862    1.675628    3.275973
     77          1           0        0.103315    1.859325    1.795403
     78          6           0        0.532814   -0.881851    5.181578
     79          1           0        0.337743   -1.957007    5.078328
     80          1           0        0.566822   -0.649578    6.252877
     81          1           0       -0.319389   -0.342987    4.746816
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0933120      0.0763377      0.0700499
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4793.3300684927 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118827.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976    0.006911   -0.000101    0.000411 Ang=   0.79 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98547065     A.U. after   10 cycles
            NFock= 10  Conv=0.98D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118827.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028055   -0.000029831   -0.000000505
      3        6          -0.000054558    0.000082049    0.000140858
      4        6           0.000318835    0.000019858   -0.000411903
      5        8           0.000056540   -0.000032464    0.000141745
      6        8          -0.000070466   -0.000016825   -0.000105364
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000053625   -0.000003767   -0.000006659
      9        6           0.000193262   -0.000083774   -0.000087988
     10        6          -0.000270434    0.000007671    0.000047698
     11        7           0.000081221   -0.000125570   -0.000040115
     12        6          -0.000037378   -0.000370020   -0.000128890
     13        7           0.000219096    0.000311480    0.000294820
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000023466    0.000062749   -0.000024125
     16        6          -0.000090497   -0.000130319   -0.000012161
     17        6           0.000146066    0.000243899   -0.000062443
     18        7          -0.000005488   -0.000036349    0.000052945
     19        6           0.000017966    0.000241907    0.000004158
     20        7           0.000012440   -0.000367365    0.000061006
     21        1          -0.000024697    0.000015379    0.000029806
     22        1          -0.000048747   -0.000016519   -0.000009538
     23        1          -0.000017284   -0.000032927   -0.000012076
     24        1          -0.000007458    0.000013351    0.000010044
     25        1           0.000000163   -0.000026365   -0.000013442
     26        1           0.000021979   -0.000003663   -0.000029894
     27        1          -0.000029056   -0.000021073   -0.000050869
     28        1          -0.000008826    0.000021507    0.000022452
     29        1           0.000013691    0.000014637    0.000019811
     30        1           0.000006875    0.000009473    0.000001344
     31        1          -0.000035789    0.000031512    0.000000353
     32        1           0.000003462    0.000005653    0.000030914
     33        1           0.000063360    0.000036871   -0.000044439
     34        1          -0.000007710    0.000037123    0.000010767
     35        1          -0.000060290    0.000075866    0.000077137
     36        1           0.000006156   -0.000034900    0.000014281
     37        1          -0.000002997    0.000013488    0.000003510
     38        1           0.000008898   -0.000018251    0.000018573
     39        1           0.000033627    0.000040938   -0.000012171
     40        1          -0.000001436   -0.000037157    0.000026505
     41        1           0.000012536   -0.000021591    0.000023102
     42        1          -0.000002930    0.000007389    0.000002032
     43        1          -0.000036204   -0.000094308   -0.000061870
     44        8           0.000580705    0.000084628    0.000259464
     45        1           0.000054354   -0.000026932    0.000179496
     46        1          -0.000572108    0.000035999   -0.000320566
     47        6          -0.000057157   -0.000294825   -0.000038947
     48        8           0.000274661   -0.000045016    0.000280296
     49        7          -0.000169767    0.000175087   -0.000071229
     50        6           0.000170224    0.000070870    0.000101770
     51        6           0.000006914   -0.000366689    0.000050438
     52        8          -0.000053927    0.000167350   -0.000209268
     53        7          -0.000260015    0.000102669   -0.000146902
     54        1           0.000012547    0.000051701   -0.000013505
     55        1          -0.000007275    0.000050702   -0.000040433
     56        1           0.000001822   -0.000004714    0.000005921
     57        1           0.000040206    0.000007186   -0.000022517
     58        6           0.000209204   -0.000180426    0.000317039
     59        1          -0.000059369   -0.000086693   -0.000040296
     60        1           0.000050430    0.000136431   -0.000092192
     61        1          -0.000079401    0.000078006    0.000045632
     62        6          -0.000030543    0.000036373    0.000015857
     63        1          -0.000001711    0.000008235    0.000004737
     64        1           0.000000542    0.000001755   -0.000002403
     65        1           0.000010063   -0.000000468    0.000007724
     66       30          -0.000529012    0.000072548   -0.000355222
     67        6          -0.000047101   -0.000133515   -0.000087268
     68        1          -0.000028650    0.000279824   -0.000045982
     69        1          -0.000077531   -0.000013308   -0.000013650
     70        6           0.000054016   -0.000337064    0.000209289
     71        1          -0.000052198   -0.000046317   -0.000072228
     72        1          -0.000039120    0.000072753    0.000008393
     73        8          -0.000247577    0.000338795   -0.000028452
     74        6           0.000220631   -0.000114917    0.000258119
     75        7          -0.000327503   -0.000234780    0.000183324
     76        1          -0.000032005    0.000184014   -0.000141364
     77        1           0.000453241    0.000200054    0.000050888
     78        6           0.000140252    0.000039558   -0.000017551
     79        1           0.000082735   -0.000179452    0.000017036
     80        1          -0.000065121   -0.000074669   -0.000118901
     81        1          -0.000064878    0.000141441    0.000061327
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000580705 RMS     0.000138787

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000603730 RMS     0.000101131
 Search for a local minimum.
 Step number  37 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
 DE= -5.33D-05 DEPred=-2.93D-05 R= 1.82D+00
 TightC=F SS=  1.41D+00  RLast= 1.56D-01 DXNew= 2.1213D+00 4.6881D-01
 Trust test= 1.82D+00 RLast= 1.56D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00099   0.00169   0.00206   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00256   0.00281   0.00346   0.00401
     Eigenvalues ---    0.00443   0.00509   0.00551   0.00598   0.00658
     Eigenvalues ---    0.00820   0.00926   0.00942   0.01038   0.01040
     Eigenvalues ---    0.01214   0.01319   0.01396   0.01422   0.01491
     Eigenvalues ---    0.01538   0.01620   0.01762   0.01807   0.01864
     Eigenvalues ---    0.01870   0.01932   0.01986   0.02110   0.02137
     Eigenvalues ---    0.02223   0.02238   0.02275   0.02354   0.02383
     Eigenvalues ---    0.02631   0.02683   0.02889   0.03136   0.03357
     Eigenvalues ---    0.03386   0.03480   0.03513   0.03808   0.03873
     Eigenvalues ---    0.04028   0.04060   0.04145   0.04615   0.04725
     Eigenvalues ---    0.04872   0.05148   0.05159   0.05385   0.05399
     Eigenvalues ---    0.05402   0.05422   0.05435   0.05447   0.05487
     Eigenvalues ---    0.05494   0.05526   0.05528   0.05731   0.06002
     Eigenvalues ---    0.06176   0.06755   0.06905   0.07050   0.07212
     Eigenvalues ---    0.07472   0.07495   0.07632   0.07763   0.08278
     Eigenvalues ---    0.08323   0.08558   0.08641   0.09291   0.09366
     Eigenvalues ---    0.09401   0.09478   0.09664   0.09816   0.10096
     Eigenvalues ---    0.10277   0.10481   0.10762   0.12125   0.12200
     Eigenvalues ---    0.12494   0.12731   0.12825   0.12885   0.13188
     Eigenvalues ---    0.13267   0.13732   0.14074   0.14773   0.14946
     Eigenvalues ---    0.15681   0.15805   0.15845   0.15948   0.15970
     Eigenvalues ---    0.15985   0.15991   0.15994   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16008   0.16011   0.16019
     Eigenvalues ---    0.16033   0.16038   0.16070   0.16143   0.16166
     Eigenvalues ---    0.16229   0.16389   0.16673   0.17398   0.19214
     Eigenvalues ---    0.20222   0.21014   0.21314   0.21841   0.21935
     Eigenvalues ---    0.22174   0.22261   0.22445   0.22722   0.22895
     Eigenvalues ---    0.22928   0.23318   0.23474   0.23615   0.24195
     Eigenvalues ---    0.24741   0.24884   0.25017   0.25281   0.26810
     Eigenvalues ---    0.27760   0.27930   0.28095   0.28218   0.28268
     Eigenvalues ---    0.28532   0.29036   0.29559   0.29744   0.30710
     Eigenvalues ---    0.31036   0.31605   0.31888   0.32345   0.33582
     Eigenvalues ---    0.33631   0.33663   0.33672   0.33752   0.33762
     Eigenvalues ---    0.33770   0.33846   0.33934   0.33966   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34051   0.34068   0.34094
     Eigenvalues ---    0.34117   0.34122   0.34165   0.34171   0.34285
     Eigenvalues ---    0.34290   0.34300   0.34302   0.34384   0.34714
     Eigenvalues ---    0.35122   0.35905   0.36284   0.36304   0.36328
     Eigenvalues ---    0.36353   0.37131   0.37203   0.37242   0.37260
     Eigenvalues ---    0.37331   0.37840   0.38979   0.39410   0.39618
     Eigenvalues ---    0.40775   0.42431   0.42714   0.45165   0.45254
     Eigenvalues ---    0.45473   0.45604   0.45606   0.45625   0.47820
     Eigenvalues ---    0.48545   0.48811   0.49048   0.49236   0.50417
     Eigenvalues ---    0.52992   0.54910   0.55444   0.56291   0.57504
     Eigenvalues ---    0.71893   0.72986   0.75020   0.793061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-9.37245587D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.69406   -0.50072   -0.64142    0.23692    0.21115
 Iteration  1 RMS(Cart)=  0.01264334 RMS(Int)=  0.00006863
 Iteration  2 RMS(Cart)=  0.00020065 RMS(Int)=  0.00001345
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00001345
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00007   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00001   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00005   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00004   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00005   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00004   0.00000   0.00000   0.00000  -2.60749
    R1        2.91697  -0.00005  -0.00031  -0.00006  -0.00037   2.91660
    R2        2.07451  -0.00001   0.00001   0.00008   0.00009   2.07461
    R3        2.07969   0.00000   0.00009  -0.00011  -0.00002   2.07967
    R4        2.07413   0.00003   0.00004   0.00002   0.00006   2.07419
    R5        2.91569   0.00005   0.00049  -0.00007   0.00040   2.91609
    R6        2.07772   0.00001   0.00000   0.00000  -0.00001   2.07771
    R7        2.07259  -0.00001   0.00000  -0.00003  -0.00003   2.07256
    R8        2.88801   0.00009  -0.00053  -0.00009  -0.00062   2.88739
    R9        2.07388   0.00003  -0.00019   0.00001  -0.00017   2.07371
   R10        2.08096  -0.00002   0.00004  -0.00006  -0.00002   2.08094
   R11        2.39608   0.00027  -0.00048  -0.00061  -0.00108   2.39500
   R12        2.53961  -0.00026   0.00068   0.00071   0.00138   2.54098
   R13        4.41737   0.00005   0.01309   0.01405   0.02715   4.44453
   R14        2.36101  -0.00006  -0.01017  -0.01038  -0.02057   2.34044
   R15        2.91678  -0.00005   0.00024   0.00004   0.00027   2.91705
   R16        2.07134   0.00002  -0.00006   0.00003  -0.00003   2.07131
   R17        2.07052  -0.00001   0.00001  -0.00004  -0.00004   2.07048
   R18        2.07323   0.00000  -0.00002  -0.00002  -0.00003   2.07320
   R19        2.84446  -0.00001   0.00004   0.00016   0.00021   2.84466
   R20        2.07932   0.00002  -0.00003  -0.00001  -0.00004   2.07927
   R21        2.07995   0.00000  -0.00006   0.00000  -0.00007   2.07988
   R22        2.61828  -0.00002  -0.00011   0.00011   0.00002   2.61830
   R23        2.65795  -0.00005   0.00008  -0.00012  -0.00005   2.65790
   R24        2.65288   0.00009  -0.00016   0.00018   0.00004   2.65292
   R25        2.03468  -0.00001  -0.00002   0.00002   0.00000   2.03468
   R26        2.59411  -0.00001   0.00008  -0.00007   0.00000   2.59410
   R27        1.91283  -0.00001   0.00000  -0.00001  -0.00001   1.91283
   R28        2.53185   0.00001  -0.00009  -0.00003  -0.00011   2.53174
   R29        2.03634   0.00002   0.00002   0.00004   0.00006   2.03640
   R30        3.96259   0.00014  -0.00156  -0.00080  -0.00235   3.96025
   R31        2.91578   0.00005   0.00003   0.00002   0.00004   2.91582
   R32        2.07283   0.00002   0.00002   0.00004   0.00007   2.07290
   R33        2.07246   0.00000  -0.00005   0.00000  -0.00005   2.07241
   R34        2.07018   0.00001   0.00002   0.00000   0.00003   2.07021
   R35        2.84524   0.00002  -0.00006   0.00003  -0.00003   2.84521
   R36        2.07966   0.00001   0.00003   0.00000   0.00003   2.07969
   R37        2.07974   0.00000   0.00000  -0.00002  -0.00002   2.07973
   R38        2.61974  -0.00004   0.00006   0.00002   0.00008   2.61982
   R39        2.65576   0.00000  -0.00034   0.00004  -0.00030   2.65546
   R40        2.65153  -0.00006  -0.00025   0.00005  -0.00020   2.65133
   R41        2.03508   0.00002  -0.00002   0.00004   0.00002   2.03509
   R42        2.59881   0.00000   0.00018  -0.00011   0.00007   2.59888
   R43        1.91264   0.00000  -0.00002   0.00000  -0.00001   1.91263
   R44        2.52732   0.00008   0.00012   0.00015   0.00028   2.52760
   R45        2.03630  -0.00008  -0.00003  -0.00001  -0.00004   2.03626
   R46        4.00186   0.00011   0.00277   0.00032   0.00309   4.00495
   R47        1.85627   0.00002  -0.00014  -0.00011  -0.00025   1.85602
   R48        2.23213   0.00060   0.00923   0.00950   0.01872   2.25085
   R49        3.80416  -0.00021  -0.00439  -0.00179  -0.00618   3.79798
   R50        2.39915  -0.00005   0.00017   0.00002   0.00018   2.39933
   R51        2.57742   0.00026   0.00009   0.00009   0.00016   2.57759
   R52        2.86534  -0.00002  -0.00007   0.00003  -0.00004   2.86530
   R53        4.17942   0.00021  -0.00129  -0.00080  -0.00209   4.17733
   R54        2.76935  -0.00012  -0.00034  -0.00032  -0.00067   2.76868
   R55        1.91485   0.00000   0.00001   0.00001   0.00002   1.91487
   R56        2.90003   0.00007   0.00018   0.00018   0.00036   2.90039
   R57        2.07704  -0.00005   0.00013  -0.00001   0.00012   2.07716
   R58        2.07014   0.00003   0.00013   0.00005   0.00018   2.07032
   R59        2.41418  -0.00007  -0.00017  -0.00038  -0.00054   2.41364
   R60        2.55300   0.00009  -0.00014   0.00028   0.00014   2.55314
   R61        5.13085  -0.00003   0.02783   0.02824   0.05609   5.18694
   R62        1.91659  -0.00002  -0.00003  -0.00006  -0.00008   1.91651
   R63        2.79060  -0.00025  -0.00015  -0.00026  -0.00041   2.79019
   R64        2.06669  -0.00004  -0.00018   0.00006  -0.00011   2.06658
   R65        2.06851   0.00007   0.00014   0.00003   0.00017   2.06867
   R66        2.07319   0.00000  -0.00002  -0.00008  -0.00010   2.07308
   R67        2.07178   0.00000  -0.00003  -0.00002  -0.00004   2.07173
   R68        2.06863   0.00000   0.00001   0.00003   0.00004   2.06867
   R69        2.06866   0.00000  -0.00001   0.00000  -0.00001   2.06865
   R70        4.04882  -0.00022   0.00211  -0.00055   0.00156   4.05038
   R71        2.08086   0.00028  -0.00023   0.00022  -0.00001   2.08085
   R72        2.07484   0.00007   0.00004   0.00005   0.00010   2.07493
   R73        2.92145   0.00021   0.00043   0.00005   0.00048   2.92193
   R74        2.91738   0.00013   0.00038  -0.00001   0.00037   2.91775
   R75        2.07912   0.00001  -0.00040   0.00012  -0.00028   2.07884
   R76        2.07071  -0.00007  -0.00034   0.00007  -0.00027   2.07044
   R77        2.87752   0.00024   0.00053   0.00003   0.00056   2.87808
   R78        2.41240  -0.00040  -0.00025   0.00021  -0.00004   2.41237
   R79        2.56037   0.00011   0.00000   0.00004   0.00004   2.56041
   R80        1.90948   0.00019   0.00005   0.00013   0.00018   1.90967
   R81        1.93612   0.00040  -0.00033   0.00071   0.00037   1.93650
   R82        2.07412   0.00019  -0.00013   0.00011  -0.00002   2.07410
   R83        2.07249   0.00012   0.00011   0.00001   0.00012   2.07261
   R84        2.07495   0.00004  -0.00002  -0.00006  -0.00008   2.07488
    A1        1.92867  -0.00004   0.00053   0.00016   0.00069   1.92936
    A2        1.93920   0.00001   0.00017   0.00003   0.00021   1.93941
    A3        1.93762   0.00002  -0.00020  -0.00010  -0.00030   1.93732
    A4        1.89620   0.00004  -0.00017   0.00004  -0.00013   1.89608
    A5        1.88195   0.00000  -0.00017  -0.00011  -0.00029   1.88166
    A6        1.87827  -0.00003  -0.00020  -0.00002  -0.00022   1.87805
    A7        1.97371   0.00009   0.00066  -0.00016   0.00048   1.97419
    A8        1.91166  -0.00003  -0.00017   0.00015  -0.00002   1.91164
    A9        1.90666  -0.00003   0.00025   0.00001   0.00027   1.90693
   A10        1.89968  -0.00003  -0.00063   0.00014  -0.00048   1.89920
   A11        1.89460  -0.00001  -0.00012  -0.00013  -0.00025   1.89435
   A12        1.87493   0.00001  -0.00002  -0.00001  -0.00003   1.87490
   A13        1.97987   0.00014  -0.00063  -0.00001  -0.00064   1.97923
   A14        1.94475  -0.00002   0.00019  -0.00019  -0.00001   1.94474
   A15        1.91370  -0.00007  -0.00107   0.00000  -0.00106   1.91264
   A16        1.89332  -0.00005   0.00077   0.00000   0.00078   1.89410
   A17        1.86616  -0.00002   0.00011   0.00016   0.00026   1.86643
   A18        1.86066   0.00001   0.00071   0.00006   0.00077   1.86143
   A19        2.13332  -0.00004   0.00004   0.00078   0.00085   2.13417
   A20        2.01478   0.00003   0.00001  -0.00064  -0.00064   2.01414
   A21        2.13501   0.00001  -0.00006  -0.00016  -0.00024   2.13477
   A22        1.77346   0.00022  -0.00153  -0.00136  -0.00290   1.77055
   A23        1.88960  -0.00028   0.00197   0.00161   0.00355   1.89315
   A24        1.93897  -0.00002  -0.00014  -0.00003  -0.00018   1.93879
   A25        1.92321  -0.00003   0.00000  -0.00005  -0.00004   1.92318
   A26        1.94087   0.00000   0.00000   0.00001   0.00001   1.94088
   A27        1.88813   0.00001   0.00018   0.00012   0.00031   1.88843
   A28        1.89023   0.00001  -0.00003  -0.00002  -0.00006   1.89017
   A29        1.88054   0.00002   0.00000  -0.00003  -0.00003   1.88051
   A30        1.96457  -0.00004  -0.00039   0.00027  -0.00010   1.96447
   A31        1.90461   0.00001   0.00005   0.00000   0.00004   1.90465
   A32        1.90848   0.00001  -0.00004  -0.00016  -0.00021   1.90828
   A33        1.90817   0.00001   0.00034  -0.00004   0.00029   1.90846
   A34        1.91635   0.00002  -0.00003   0.00001  -0.00003   1.91632
   A35        1.85861   0.00000   0.00009  -0.00009   0.00001   1.85862
   A36        2.30782  -0.00004  -0.00052   0.00006  -0.00043   2.30739
   A37        2.14625   0.00002   0.00050  -0.00005   0.00043   2.14668
   A38        1.82904   0.00002   0.00002  -0.00001   0.00001   1.82905
   A39        1.91344   0.00003   0.00003  -0.00008  -0.00004   1.91340
   A40        2.26072   0.00007  -0.00028   0.00047   0.00019   2.26091
   A41        2.10863  -0.00010   0.00026  -0.00038  -0.00012   2.10851
   A42        1.90127  -0.00003  -0.00010   0.00009  -0.00001   1.90126
   A43        2.18836   0.00003   0.00012  -0.00002   0.00011   2.18846
   A44        2.19340  -0.00001  -0.00005  -0.00009  -0.00014   2.19327
   A45        1.91302   0.00008  -0.00001   0.00001   0.00003   1.91305
   A46        2.18149  -0.00006   0.00011  -0.00020  -0.00010   2.18139
   A47        2.18846  -0.00002  -0.00011   0.00019   0.00006   2.18852
   A48        1.86798  -0.00010   0.00006  -0.00002   0.00001   1.86799
   A49        2.14399  -0.00036  -0.00152  -0.00121  -0.00278   2.14122
   A50        2.24649   0.00048   0.00378   0.00196   0.00565   2.25214
   A51        1.94104   0.00004   0.00012   0.00022   0.00034   1.94138
   A52        1.94093  -0.00003  -0.00006  -0.00008  -0.00014   1.94079
   A53        1.92326   0.00002  -0.00012   0.00003  -0.00009   1.92317
   A54        1.89076  -0.00001   0.00003  -0.00003   0.00000   1.89076
   A55        1.88204  -0.00004  -0.00013  -0.00016  -0.00029   1.88174
   A56        1.88379   0.00000   0.00017   0.00002   0.00018   1.88397
   A57        1.96912   0.00002   0.00001   0.00023   0.00024   1.96937
   A58        1.90433   0.00001  -0.00008  -0.00005  -0.00013   1.90419
   A59        1.90642  -0.00001  -0.00004   0.00001  -0.00003   1.90640
   A60        1.90980  -0.00002  -0.00014  -0.00018  -0.00031   1.90948
   A61        1.91388   0.00001   0.00024   0.00004   0.00029   1.91417
   A62        1.85688   0.00000   0.00000  -0.00007  -0.00007   1.85681
   A63        2.31123   0.00009  -0.00017   0.00025   0.00008   2.31132
   A64        2.14479  -0.00004   0.00023  -0.00025  -0.00003   2.14477
   A65        1.82712  -0.00005  -0.00006   0.00000  -0.00006   1.82706
   A66        1.91667   0.00008   0.00012  -0.00003   0.00009   1.91676
   A67        2.24893  -0.00005  -0.00036  -0.00005  -0.00041   2.24852
   A68        2.11750  -0.00003   0.00024   0.00008   0.00032   2.11781
   A69        1.90002   0.00004   0.00011   0.00006   0.00017   1.90018
   A70        2.18978  -0.00001  -0.00002   0.00008   0.00006   2.18984
   A71        2.19325  -0.00003  -0.00009  -0.00015  -0.00024   2.19300
   A72        1.91534  -0.00004  -0.00014  -0.00004  -0.00018   1.91516
   A73        2.18557   0.00001  -0.00007   0.00016   0.00009   2.18566
   A74        2.18200   0.00003   0.00020  -0.00011   0.00009   2.18209
   A75        1.86562  -0.00003  -0.00003   0.00001  -0.00003   1.86560
   A76        2.14536   0.00023   0.00079  -0.00019   0.00061   2.14597
   A77        2.26775  -0.00019  -0.00092   0.00025  -0.00068   2.26707
   A78        1.76681   0.00014   0.00032   0.00037   0.00072   1.76754
   A79        2.03417   0.00015  -0.00151  -0.00205  -0.00347   2.03070
   A80        2.08679  -0.00042   0.00015   0.00080   0.00094   2.08773
   A81        2.01137  -0.00034  -0.00265  -0.00352  -0.00620   2.00517
   A82        2.12926   0.00003   0.00032   0.00063   0.00096   2.13021
   A83        2.10846   0.00004  -0.00044  -0.00025  -0.00069   2.10777
   A84        2.04534  -0.00006   0.00012  -0.00039  -0.00027   2.04508
   A85        2.40101  -0.00018  -0.00107   0.00015  -0.00093   2.40009
   A86        2.14929  -0.00009   0.00027   0.00076   0.00106   2.15035
   A87        2.06671   0.00004  -0.00017  -0.00050  -0.00068   2.06603
   A88        2.06587   0.00005  -0.00003  -0.00025  -0.00029   2.06558
   A89        1.99435   0.00007   0.00021   0.00039   0.00061   1.99496
   A90        1.90672  -0.00009   0.00003  -0.00016  -0.00012   1.90660
   A91        1.89831   0.00007   0.00047  -0.00011   0.00034   1.89865
   A92        1.81217   0.00002  -0.00052  -0.00009  -0.00061   1.81157
   A93        1.94319  -0.00008   0.00032  -0.00032  -0.00001   1.94318
   A94        1.90611   0.00001  -0.00060   0.00030  -0.00030   1.90581
   A95        2.10754   0.00013  -0.00006   0.00073   0.00070   2.10825
   A96        2.02077  -0.00011  -0.00023  -0.00026  -0.00050   2.02026
   A97        2.15276  -0.00002   0.00028  -0.00055  -0.00028   2.15248
   A98        1.94371  -0.00021  -0.00897  -0.00591  -0.01486   1.92884
   A99        2.06229   0.00005   0.00001   0.00021   0.00021   2.06250
   A100       2.15850  -0.00012   0.00016  -0.00068  -0.00053   2.15798
   A101       2.04490   0.00007   0.00069   0.00032   0.00100   2.04590
   A102       1.89802   0.00010   0.00000   0.00020   0.00020   1.89822
   A103       1.91139   0.00003  -0.00004   0.00002  -0.00002   1.91137
   A104       1.90976  -0.00002   0.00040   0.00037   0.00077   1.91053
   A105       1.89715  -0.00009   0.00025  -0.00021   0.00004   1.89719
   A106       1.92073  -0.00010   0.00009  -0.00066  -0.00057   1.92016
   A107       1.92651   0.00009  -0.00070   0.00028  -0.00042   1.92609
   A108       1.90272  -0.00001  -0.00020  -0.00005  -0.00025   1.90247
   A109       1.90532   0.00000  -0.00014   0.00001  -0.00013   1.90519
   A110       1.97689   0.00002   0.00009   0.00008   0.00017   1.97706
   A111       1.87421   0.00000   0.00003  -0.00001   0.00001   1.87422
   A112       1.89450  -0.00001   0.00014   0.00001   0.00015   1.89465
   A113       1.90746   0.00000   0.00008  -0.00004   0.00004   1.90749
   A114       1.82477  -0.00020   0.00016   0.00097   0.00114   1.82591
   A115       1.71866   0.00041   0.00465   0.00466   0.00931   1.72797
   A116       1.60957  -0.00002   0.00119   0.00226   0.00342   1.61299
   A117       1.64078  -0.00009   0.00170   0.00013   0.00184   1.64262
   A118       1.50945  -0.00002  -0.00255  -0.00055  -0.00308   1.50637
   A119       1.42304   0.00010  -0.00389  -0.00360  -0.00750   1.41555
   A120       1.50545   0.00017  -0.00149  -0.00041  -0.00188   1.50357
   A121       1.65191   0.00006   0.00205  -0.00082   0.00125   1.65316
   A122       1.32269  -0.00033  -0.00090  -0.00210  -0.00302   1.31967
   A123       1.57522  -0.00020   0.00020   0.00018   0.00039   1.57561
   A124       1.43334   0.00015  -0.00059  -0.00139  -0.00198   1.43135
   A125       1.61092  -0.00007  -0.00233  -0.00126  -0.00360   1.60732
   A126       1.83630   0.00001   0.00005   0.00010   0.00015   1.83645
   A127       1.93336  -0.00001   0.00042  -0.00045  -0.00003   1.93333
   A128       1.92289  -0.00003  -0.00036   0.00012  -0.00024   1.92265
   A129       1.87767  -0.00004  -0.00064   0.00007  -0.00057   1.87709
   A130       1.90388   0.00005  -0.00001   0.00012   0.00011   1.90399
   A131       1.98311   0.00003   0.00049   0.00007   0.00055   1.98367
   A132       1.92174  -0.00012  -0.00086   0.00010  -0.00076   1.92098
   A133       1.92108   0.00006  -0.00044   0.00023  -0.00021   1.92087
   A134       2.04170   0.00003   0.00041  -0.00009   0.00033   2.04203
   A135       1.85902  -0.00001   0.00169  -0.00041   0.00128   1.86030
   A136       1.85014   0.00010  -0.00107   0.00057  -0.00050   1.84965
   A137       1.86039  -0.00006   0.00044  -0.00045  -0.00001   1.86038
   A138       2.37776  -0.00001  -0.00121  -0.00098  -0.00218   2.37558
   A139       2.08912  -0.00010   0.00001  -0.00073  -0.00072   2.08839
   A140       2.07768   0.00034  -0.00059   0.00018  -0.00042   2.07727
   A141       2.11601  -0.00024   0.00057   0.00055   0.00112   2.11713
   A142       2.09664   0.00014  -0.00060   0.00009  -0.00051   2.09613
   A143       2.08894   0.00003   0.00119   0.00160   0.00279   2.09173
   A144       2.07928  -0.00012  -0.00055  -0.00071  -0.00126   2.07802
   A145       1.93029   0.00013   0.00021   0.00009   0.00030   1.93059
   A146       1.93569  -0.00002  -0.00027  -0.00004  -0.00032   1.93537
   A147       1.95065  -0.00023  -0.00019  -0.00014  -0.00033   1.95031
   A148       1.88059  -0.00005   0.00021  -0.00013   0.00008   1.88068
   A149       1.88131   0.00006   0.00067  -0.00013   0.00054   1.88185
   A150       1.88274   0.00011  -0.00061   0.00036  -0.00025   1.88248
   A151       2.97850   0.00025   0.00195   0.00243   0.00439   2.98289
   A152       3.24782  -0.00009  -0.00373  -0.00263  -0.00636   3.24146
   A153       3.54343   0.00022   0.00481   0.00563   0.01045   3.55388
   A154       3.25035  -0.00010   0.00289   0.00240   0.00526   3.25561
   A155       3.13493  -0.00009  -0.00006   0.00119   0.00114   3.13607
   A156       3.24743  -0.00014  -0.00048  -0.00097  -0.00144   3.24599
   A157       3.17612   0.00004   0.00023  -0.00021   0.00005   3.17617
   A158       3.24439  -0.00011   0.00338   0.00029   0.00368   3.24807
    D1        1.06963   0.00002   0.00237  -0.00133   0.00104   1.07068
    D2       -3.09154   0.00001   0.00189  -0.00115   0.00074  -3.09080
    D3       -1.04233  -0.00001   0.00191  -0.00106   0.00085  -1.04148
    D4       -1.03662  -0.00001   0.00211  -0.00150   0.00060  -1.03602
    D5        1.08540  -0.00001   0.00163  -0.00132   0.00030   1.08570
    D6        3.13461  -0.00003   0.00165  -0.00124   0.00041   3.13502
    D7       -3.12624   0.00001   0.00237  -0.00143   0.00094  -3.12530
    D8       -1.00423   0.00000   0.00190  -0.00125   0.00064  -1.00359
    D9        1.04498  -0.00002   0.00191  -0.00116   0.00075   1.04573
   D10       -1.18118  -0.00003   0.00075  -0.00124  -0.00049  -1.18167
   D11        0.96153   0.00000   0.00145  -0.00139   0.00005   0.96158
   D12        3.01722  -0.00005   0.00177  -0.00144   0.00033   3.01755
   D13        2.97326  -0.00002   0.00098  -0.00143  -0.00044   2.97282
   D14       -1.16721   0.00000   0.00168  -0.00158   0.00010  -1.16711
   D15        0.88848  -0.00004   0.00200  -0.00163   0.00037   0.88886
   D16        0.93759  -0.00001   0.00142  -0.00143  -0.00001   0.93759
   D17        3.08030   0.00001   0.00211  -0.00158   0.00053   3.08084
   D18       -1.14719  -0.00003   0.00244  -0.00162   0.00081  -1.14638
   D19       -0.49406  -0.00002  -0.00940  -0.00118  -0.01059  -0.50465
   D20        2.66058   0.00009  -0.00860   0.00038  -0.00823   2.65235
   D21       -2.66490  -0.00006  -0.00978  -0.00093  -0.01071  -2.67561
   D22        0.48973   0.00005  -0.00898   0.00064  -0.00835   0.48138
   D23        1.61769  -0.00004  -0.01104  -0.00107  -0.01212   1.60557
   D24       -1.51086   0.00007  -0.01025   0.00049  -0.00976  -1.52062
   D25       -3.10355   0.00008   0.00689   0.00160   0.00847  -3.09508
   D26        0.02411  -0.00004   0.00603  -0.00008   0.00595   0.03006
   D27       -3.13090  -0.00013  -0.00724   0.00077  -0.00649  -3.13738
   D28        0.02375  -0.00002  -0.00643   0.00233  -0.00414   0.01961
   D29       -0.14779   0.00008  -0.00315  -0.00404  -0.00720  -0.15499
   D30       -0.12893   0.00001   0.00258  -0.00476  -0.00219  -0.13112
   D31        2.08622   0.00013   0.00181  -0.00574  -0.00401   2.08221
   D32       -1.03600  -0.00001  -0.00042   0.00034  -0.00007  -1.03607
   D33        1.08571  -0.00002  -0.00021   0.00046   0.00026   1.08597
   D34        3.11232  -0.00001  -0.00009   0.00026   0.00018   3.11250
   D35       -3.12834   0.00001  -0.00056   0.00024  -0.00032  -3.12865
   D36       -1.00663   0.00000  -0.00035   0.00036   0.00002  -1.00661
   D37        1.01998   0.00001  -0.00023   0.00016  -0.00007   1.01991
   D38        1.07077   0.00000  -0.00056   0.00030  -0.00026   1.07051
   D39       -3.09070  -0.00001  -0.00035   0.00042   0.00007  -3.09063
   D40       -1.06409   0.00000  -0.00023   0.00022  -0.00001  -1.06411
   D41       -0.15571   0.00004  -0.00863  -0.00369  -0.01232  -0.16803
   D42        2.96985   0.00002  -0.00721  -0.00360  -0.01081   2.95904
   D43       -2.27539   0.00005  -0.00867  -0.00384  -0.01251  -2.28790
   D44        0.85017   0.00003  -0.00725  -0.00374  -0.01100   0.83917
   D45        1.97472   0.00004  -0.00897  -0.00371  -0.01267   1.96205
   D46       -1.18291   0.00002  -0.00754  -0.00362  -0.01116  -1.19407
   D47        3.12183   0.00001   0.00163  -0.00047   0.00116   3.12299
   D48        0.01082  -0.00008   0.00109  -0.00081   0.00029   0.01111
   D49       -0.00585   0.00002   0.00040  -0.00055  -0.00015  -0.00600
   D50       -3.11686  -0.00006  -0.00015  -0.00089  -0.00102  -3.11788
   D51       -3.12220   0.00001  -0.00140   0.00039  -0.00101  -3.12321
   D52        0.00135  -0.00002  -0.00283  -0.00045  -0.00327  -0.00192
   D53        0.00711   0.00000  -0.00032   0.00046   0.00014   0.00725
   D54        3.13066  -0.00003  -0.00175  -0.00037  -0.00212   3.12854
   D55        0.00248  -0.00003  -0.00033   0.00044   0.00010   0.00258
   D56       -2.92063  -0.00020  -0.01068  -0.00302  -0.01364  -2.93427
   D57        3.11661   0.00004   0.00014   0.00077   0.00089   3.11750
   D58        0.19350  -0.00013  -0.01021  -0.00270  -0.01285   0.18065
   D59       -0.00589  -0.00002   0.00012  -0.00021  -0.00009  -0.00598
   D60        3.11426  -0.00004  -0.00016  -0.00059  -0.00073   3.11354
   D61       -3.12938   0.00001   0.00156   0.00063   0.00218  -3.12719
   D62       -0.00922  -0.00001   0.00128   0.00025   0.00154  -0.00768
   D63        0.00212   0.00003   0.00013  -0.00014  -0.00001   0.00211
   D64        2.90815   0.00007   0.01032   0.00304   0.01342   2.92157
   D65       -3.11793   0.00006   0.00040   0.00025   0.00064  -3.11729
   D66       -0.21190   0.00009   0.01060   0.00343   0.01407  -0.19783
   D67       -1.94337   0.00002   0.00051   0.00368   0.00420  -1.93917
   D68        1.16369  -0.00002   0.00028   0.00389   0.00415   1.16785
   D69        2.82236   0.00005   0.00282   0.00364   0.00647   2.82883
   D70       -0.42203   0.00016  -0.00056   0.00335   0.00279  -0.41923
   D71        1.46706  -0.00007  -0.01147  -0.00019  -0.01167   1.45539
   D72       -1.70906  -0.00012  -0.01171   0.00002  -0.01171  -1.72078
   D73       -0.05039  -0.00004  -0.00917  -0.00023  -0.00940  -0.05979
   D74        2.98840   0.00007  -0.01255  -0.00052  -0.01308   2.97533
   D75       -1.05880  -0.00001  -0.00122  -0.00023  -0.00145  -1.06026
   D76        3.09777   0.00000  -0.00100  -0.00012  -0.00112   3.09664
   D77        1.07452   0.00001  -0.00093  -0.00001  -0.00094   1.07358
   D78        1.05010  -0.00001  -0.00115  -0.00017  -0.00132   1.04878
   D79       -1.07652   0.00000  -0.00092  -0.00007  -0.00099  -1.07751
   D80       -3.09976   0.00001  -0.00085   0.00004  -0.00081  -3.10057
   D81        3.13830  -0.00001  -0.00105  -0.00019  -0.00124   3.13705
   D82        1.01168   0.00000  -0.00083  -0.00008  -0.00091   1.01077
   D83       -1.01156   0.00001  -0.00076   0.00003  -0.00073  -1.01229
   D84        0.04012   0.00005   0.00574   0.00458   0.01033   0.05045
   D85       -3.09021   0.00004   0.00592   0.00416   0.01008  -3.08013
   D86        2.16364   0.00005   0.00555   0.00455   0.01010   2.17374
   D87       -0.96668   0.00004   0.00572   0.00412   0.00985  -0.95683
   D88       -2.08902   0.00005   0.00561   0.00439   0.00999  -2.07902
   D89        1.06385   0.00004   0.00578   0.00396   0.00974   1.07359
   D90       -3.13023   0.00000   0.00022   0.00013   0.00036  -3.12988
   D91       -0.00277   0.00001  -0.00026   0.00025  -0.00002  -0.00279
   D92        0.00158   0.00001   0.00008   0.00050   0.00058   0.00215
   D93        3.12904   0.00002  -0.00041   0.00062   0.00020   3.12924
   D94        3.13009  -0.00001  -0.00032  -0.00076  -0.00108   3.12901
   D95        0.00531   0.00001   0.00014   0.00014   0.00027   0.00558
   D96       -0.00290  -0.00002  -0.00018  -0.00109  -0.00128  -0.00418
   D97       -3.12768   0.00000   0.00027  -0.00019   0.00008  -3.12760
   D98        0.00034   0.00000   0.00006   0.00029   0.00034   0.00069
   D99        3.04984   0.00000  -0.00167   0.00096  -0.00073   3.04912
   D100      -3.12837   0.00000   0.00051   0.00018   0.00069  -3.12768
   D101      -0.07887   0.00000  -0.00121   0.00086  -0.00038  -0.07925
   D102       0.00327   0.00002   0.00023   0.00133   0.00156   0.00483
   D103      -3.11432   0.00004   0.00058   0.00106   0.00163  -3.11268
   D104       3.12801   0.00000  -0.00022   0.00043   0.00021   3.12822
   D105       0.01042   0.00001   0.00012   0.00016   0.00028   0.01070
   D106      -0.00221  -0.00002  -0.00018  -0.00099  -0.00116  -0.00337
   D107      -3.04296  -0.00005   0.00162  -0.00170  -0.00009  -3.04305
   D108       3.11544  -0.00003  -0.00053  -0.00071  -0.00124   3.11421
   D109       0.07469  -0.00006   0.00128  -0.00142  -0.00016   0.07453
   D110       0.35145  -0.00007   0.00185  -0.00484  -0.00297   0.34847
   D111       1.94643  -0.00008   0.00241  -0.00269  -0.00030   1.94613
   D112      -2.89598   0.00007   0.00232  -0.00387  -0.00153  -2.89751
   D113      -1.27479  -0.00004   0.00048  -0.00482  -0.00433  -1.27912
   D114      -2.90515  -0.00005  -0.00025  -0.00401  -0.00425  -2.90940
   D115      -1.31017  -0.00006   0.00031  -0.00187  -0.00157  -1.31174
   D116       0.13060   0.00009   0.00023  -0.00304  -0.00280   0.12780
   D117       1.75180  -0.00002  -0.00161  -0.00400  -0.00561   1.74619
   D118       0.13545  -0.00002  -0.00013   0.00315   0.00301   0.13846
   D119      -2.15822   0.00031   0.00041   0.00323   0.00360  -2.15462
   D120      -0.02592   0.00002   0.00969   0.00620   0.01586  -0.01005
   D121      -1.64817  -0.00001   0.00776   0.00361   0.01135  -1.63682
   D122      -3.05583  -0.00011   0.00905   0.00509   0.01413  -3.04169
   D123       1.61630  -0.00009   0.01150   0.00643   0.01793   1.63423
   D124      -2.15974   0.00007   0.01042   0.00691   0.01732  -2.14242
   D125       2.50119   0.00004   0.00850   0.00432   0.01280   2.51400
   D126       1.09354  -0.00006   0.00979   0.00580   0.01558   1.10912
   D127      -0.51753  -0.00004   0.01223   0.00714   0.01938  -0.49814
   D128       0.87075   0.00002  -0.00037   0.00176   0.00139   0.87213
   D129      -2.28865  -0.00002  -0.00024   0.00167   0.00143  -2.28722
   D130       0.09954  -0.00001  -0.00031   0.00041   0.00012   0.09966
   D131      -3.09810  -0.00003   0.00155   0.00055   0.00211  -3.09599
   D132      -3.02485   0.00003  -0.00043   0.00050   0.00008  -3.02478
   D133       0.06069   0.00000   0.00143   0.00064   0.00207   0.06276
   D134      -1.12974   0.00001   0.00177   0.00176   0.00354  -1.12621
   D135       0.91273   0.00002   0.00161   0.00173   0.00334   0.91606
   D136       3.04230   0.00002   0.00168   0.00173   0.00341   3.04570
   D137       1.99487  -0.00002   0.00190   0.00169   0.00359   1.99846
   D138      -2.24584  -0.00002   0.00174   0.00165   0.00339  -2.24245
   D139      -0.11627  -0.00001   0.00180   0.00166   0.00346  -0.11281
   D140       3.07240  -0.00014  -0.00151  -0.00411  -0.00562   3.06678
   D141       1.24940   0.00005  -0.00155  -0.00495  -0.00649   1.24291
   D142      -1.48833   0.00027   0.00337   0.00072   0.00412  -1.48422
   D143      -0.18053  -0.00005   0.00203  -0.00144   0.00060  -0.17994
   D144      -0.11392   0.00003  -0.00439   0.00450   0.00003  -0.11389
   D145      -1.55993  -0.00003  -0.00434  -0.00271  -0.00706  -1.56699
   D146       0.46107  -0.00004  -0.00484  -0.00269  -0.00753   0.45354
   D147       2.54023  -0.00003  -0.00528  -0.00249  -0.00776   2.53247
   D148       1.63768  -0.00001  -0.00619  -0.00285  -0.00904   1.62865
   D149      -2.62450  -0.00001  -0.00669  -0.00283  -0.00951  -2.63401
   D150      -0.54534   0.00000  -0.00713  -0.00262  -0.00974  -0.55508
   D151       0.73890  -0.00015  -0.00640  -0.00625  -0.01263   0.72627
   D152      -2.47023  -0.00013  -0.00652  -0.00751  -0.01401  -2.48424
   D153      -1.33641  -0.00008  -0.00621  -0.00620  -0.01241  -1.34882
   D154       1.73764  -0.00007  -0.00633  -0.00747  -0.01379   1.72386
   D155       2.89800  -0.00007  -0.00537  -0.00635  -0.01171   2.88629
   D156      -0.31114  -0.00005  -0.00548  -0.00762  -0.01309  -0.32422
   D157       0.84040   0.00014   0.00479   0.00317   0.00799   0.84839
   D158      -2.22838   0.00013   0.00493   0.00452   0.00948  -2.21890
   D159       0.00195   0.00001   0.00245  -0.00062   0.00183   0.00378
   D160      -2.93377   0.00005  -0.00251   0.00017  -0.00234  -2.93611
   D161       3.07406   0.00003   0.00232  -0.00187   0.00045   3.07451
   D162       0.13834   0.00007  -0.00264  -0.00108  -0.00372   0.13462
   D163      -2.64311   0.00011  -0.00226  -0.00101  -0.00327  -2.64638
   D164       0.57619   0.00013  -0.00170  -0.00103  -0.00275   0.57344
   D165      -1.11432   0.00005  -0.00421  -0.00090  -0.00512  -1.11944
   D166       2.14138  -0.00007  -0.00093  -0.00061  -0.00155   2.13983
   D167      -2.89949  -0.00007   0.00217  -0.00166   0.00051  -2.89898
   D168      -0.82863  -0.00010   0.00245  -0.00179   0.00066  -0.82797
   D169       1.28519   0.00001   0.00181  -0.00120   0.00061   1.28580
   D170       0.44608  -0.00002  -0.00267  -0.00087  -0.00354   0.44254
   D171       2.51694  -0.00006  -0.00239  -0.00100  -0.00339   2.51355
   D172      -1.65242   0.00006  -0.00303  -0.00041  -0.00344  -1.65586
   D173       3.09238   0.00015  -0.00326   0.00873   0.00549   3.09787
   D174      -1.36958  -0.00004  -0.00329   0.00968   0.00643  -1.36315
   D175       1.37304  -0.00025  -0.00795   0.00405  -0.00391   1.36913
   D176       0.05037   0.00008  -0.00708   0.00613  -0.00092   0.04945
   D177       1.08211   0.00001  -0.00407   0.00102  -0.00305   1.07906
   D178       3.12643  -0.00003  -0.00278   0.00071  -0.00207   3.12436
   D179      -1.03071  -0.00004  -0.00224   0.00024  -0.00200  -1.03271
   D180      -0.91618   0.00003  -0.00399   0.00110  -0.00289  -0.91907
   D181       1.12813  -0.00001  -0.00270   0.00080  -0.00191   1.12623
   D182      -3.02900  -0.00002  -0.00216   0.00032  -0.00184  -3.03085
   D183      -3.02560  -0.00002  -0.00384   0.00087  -0.00297  -3.02858
   D184      -0.98129  -0.00006  -0.00255   0.00056  -0.00199  -0.98327
   D185       1.14476  -0.00007  -0.00201   0.00008  -0.00193   1.14284
   D186      -3.04679  -0.00004  -0.00817  -0.00160  -0.00977  -3.05656
   D187      -0.96138  -0.00003  -0.00795  -0.00173  -0.00968  -0.97105
   D188       1.14026  -0.00006  -0.00904  -0.00140  -0.01044   1.12982
   D189      -1.03933  -0.00002  -0.00831  -0.00136  -0.00967  -1.04900
   D190       1.04608  -0.00001  -0.00809  -0.00148  -0.00957   1.03651
   D191      -3.13547  -0.00004  -0.00918  -0.00115  -0.01033   3.13739
   D192       1.05530  -0.00002  -0.00882  -0.00114  -0.00996   1.04534
   D193       3.14072  -0.00001  -0.00859  -0.00127  -0.00986   3.13085
   D194      -1.04083  -0.00004  -0.00968  -0.00094  -0.01063  -1.05146
   D195      -2.61611  -0.00007  -0.00109  -0.00541  -0.00650  -2.62260
   D196       0.55458  -0.00008  -0.00062  -0.00499  -0.00561   0.54897
   D197       1.51707   0.00000   0.00061  -0.00593  -0.00533   1.51174
   D198      -1.59543  -0.00002   0.00108  -0.00552  -0.00444  -1.59988
   D199      -0.45874  -0.00001  -0.00103  -0.00553  -0.00655  -0.46529
   D200       2.71195  -0.00003  -0.00056  -0.00511  -0.00567   2.70628
   D201      -2.99485   0.00000   0.00515  -0.00543  -0.00028  -2.99514
   D202       0.11699   0.00002   0.00465  -0.00586  -0.00121   0.11578
   D203       0.02336   0.00003   0.00140  -0.00415  -0.00274   0.02061
   D204       2.95870   0.00026   0.00161   0.00123   0.00284   2.96154
   D205      -3.08868   0.00001   0.00189  -0.00370  -0.00181  -3.09049
   D206      -0.15333   0.00025   0.00210   0.00167   0.00377  -0.14956
         Item               Value     Threshold  Converged?
 Maximum Force            0.000604     0.000450     NO 
 RMS     Force            0.000102     0.000300     YES
 Maximum Displacement     0.071801     0.001800     NO 
 RMS     Displacement     0.012631     0.001200     NO 
 Predicted change in Energy=-1.670084D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.595799   -1.286639    0.917088
      2          6           0        6.124291   -0.108120    0.072178
      3          6           0        5.201825    1.128254    0.113212
      4          6           0        3.857887    0.905932   -0.578892
      5          8           0        3.719166    0.095596   -1.543443
      6          8           0        2.836981    1.642554   -0.106487
      7          6           0        2.462911   -4.918148   -1.675258
      8          6           0        1.195717   -4.900386   -2.556575
      9          6           0        0.349638   -3.676723   -2.326754
     10          6           0        0.403169   -2.674002   -1.372074
     11          7           0       -0.733195   -3.327844   -3.153797
     12          6           0       -1.282481   -2.155427   -2.697573
     13          7           0       -0.613113   -1.736525   -1.615277
     14          6           0       -4.548019   -3.416153    2.446240
     15          6           0       -4.849723   -1.927366    2.716955
     16          6           0       -3.940512   -0.999181    1.956235
     17          6           0       -2.932315   -1.226809    1.032279
     18          7           0       -3.982309    0.397940    2.100854
     19          6           0       -3.023743    0.958059    1.289198
     20          7           0       -2.373499   -0.005276    0.627232
     21          1           0        4.621304   -1.624084    0.540614
     22          1           0        5.484208   -0.998633    1.973369
     23          1           0        6.285100   -2.139860    0.876678
     24          1           0        7.122520    0.182179    0.430113
     25          1           0        6.230156   -0.429729   -0.971004
     26          1           0        5.013448    1.453795    1.144103
     27          1           0        5.691149    1.971090   -0.399433
     28          1           0        3.091011   -4.041244   -1.870054
     29          1           0        3.055242   -5.816232   -1.882708
     30          1           0        2.204624   -4.926850   -0.609044
     31          1           0        1.492180   -4.944988   -3.615249
     32          1           0        0.602289   -5.806220   -2.359879
     33          1           0        1.094317   -2.539250   -0.557546
     34          1           0       -1.043033   -3.848473   -3.964688
     35          1           0       -2.111581   -1.642014   -3.156113
     36          1           0       -4.678410   -3.661339    1.385040
     37          1           0       -3.521605   -3.671794    2.735741
     38          1           0       -5.229446   -4.050991    3.023111
     39          1           0       -4.753566   -1.730733    3.795496
     40          1           0       -5.897653   -1.716471    2.455109
     41          1           0       -2.568384   -2.164372    0.647182
     42          1           0       -4.605291    0.906368    2.715490
     43          1           0       -2.810884    2.011724    1.214509
     44          8           0        0.947756    0.963423   -1.461285
     45          1           0        1.454368    0.409469   -2.094630
     46          1           0        1.817717    1.359109   -0.750431
     47          6           0       -2.727188    2.026709   -2.347453
     48          8           0       -2.079920    0.950415   -2.161189
     49          7           0       -2.132217    3.251708   -2.270745
     50          6           0       -0.689575    3.433172   -2.090633
     51          6           0       -0.239868    3.503192   -0.624844
     52          8           0       -0.735920    2.715445    0.249651
     53          7           0        0.753487    4.378836   -0.356774
     54          1           0       -0.161811    2.553302   -2.484966
     55          1           0       -0.373605    4.322224   -2.647419
     56          1           0       -2.709716    4.075836   -2.389496
     57          1           0        1.129502    4.925814   -1.123570
     58          6           0        1.489420    4.414384    0.922758
     59          1           0        2.052637    5.350115    0.978668
     60          1           0        0.778430    4.382435    1.754522
     61          1           0        2.175227    3.559679    0.973901
     62          6           0       -4.203902    1.994335   -2.689922
     63          1           0       -4.333631    1.511032   -3.665366
     64          1           0       -4.731072    1.383921   -1.949757
     65          1           0       -4.660531    2.988413   -2.730212
     66         30           0       -0.690145    0.124002   -0.653846
     67          6           0        1.860752   -0.449955    4.493771
     68          1           0        2.098950    0.610528    4.670249
     69          1           0        2.679600   -1.011265    4.962855
     70          6           0        1.880903   -0.772222    2.981643
     71          1           0        2.886114   -0.595045    2.571363
     72          1           0        1.659868   -1.833166    2.820568
     73          8           0        0.461887   -0.526473    1.032492
     74          6           0        0.922092    0.011292    2.094871
     75          7           0        0.602622    1.283232    2.435298
     76          1           0        1.012011    1.706041    3.256790
     77          1           0        0.090222    1.874850    1.773825
     78          6           0        0.532280   -0.819670    5.188349
     79          1           0        0.331084   -1.894197    5.090583
     80          1           0        0.571354   -0.582728    6.258514
     81          1           0       -0.318254   -0.277671    4.754317
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932544      0.0764014      0.0699397
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4792.3899543860 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33023 LenP2D=  118825.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004912   -0.000358   -0.000073 Ang=   0.56 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98551999     A.U. after   10 cycles
            NFock= 10  Conv=0.76D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33023 LenP2D=  118825.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000011110    0.000080410    0.000011816
      3        6          -0.000103630   -0.000085597    0.000070155
      4        6           0.000176119    0.000095912   -0.000104827
      5        8           0.000070655   -0.000041401    0.000022685
      6        8           0.000061601    0.000036656   -0.000059841
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000075123    0.000024273   -0.000021647
      9        6           0.000125104   -0.000070286   -0.000139714
     10        6          -0.000245762   -0.000030235    0.000109359
     11        7           0.000032611   -0.000060172    0.000004642
     12        6          -0.000002624   -0.000191429   -0.000104391
     13        7           0.000153445    0.000084491    0.000144676
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000036738    0.000043186   -0.000034360
     16        6          -0.000051845   -0.000165566    0.000105634
     17        6           0.000175176    0.000141303   -0.000067207
     18        7          -0.000116607    0.000008152   -0.000071487
     19        6           0.000199609    0.000173223    0.000094454
     20        7          -0.000178081   -0.000194877   -0.000007116
     21        1          -0.000024138    0.000034736    0.000020782
     22        1          -0.000031078   -0.000006093    0.000006297
     23        1           0.000001734   -0.000023159   -0.000006302
     24        1          -0.000000135   -0.000002621    0.000021650
     25        1          -0.000010534   -0.000030354   -0.000002420
     26        1           0.000032871    0.000008066   -0.000039102
     27        1           0.000038775    0.000010794   -0.000064616
     28        1          -0.000022487    0.000010344    0.000003421
     29        1           0.000011877    0.000008296    0.000025128
     30        1           0.000004904    0.000007765    0.000004057
     31        1          -0.000028879    0.000043791    0.000001334
     32        1           0.000028741   -0.000010441    0.000048325
     33        1           0.000045763    0.000032481   -0.000052266
     34        1           0.000003173    0.000009796   -0.000002597
     35        1          -0.000033793    0.000037914    0.000067431
     36        1           0.000001254   -0.000022600    0.000004680
     37        1          -0.000009257    0.000004968    0.000005230
     38        1           0.000003517   -0.000015430    0.000019760
     39        1           0.000039152    0.000040630   -0.000005560
     40        1          -0.000000719   -0.000029893    0.000033190
     41        1          -0.000008681   -0.000012599    0.000018146
     42        1          -0.000011851    0.000001371   -0.000016892
     43        1          -0.000037105   -0.000065665   -0.000015468
     44        8           0.000445274    0.000141398    0.000273239
     45        1           0.000018217    0.000002990    0.000135187
     46        1          -0.000542604    0.000009885   -0.000320744
     47        6          -0.000043947   -0.000258942   -0.000034925
     48        8           0.000163005    0.000102594    0.000252150
     49        7          -0.000105174    0.000114833   -0.000066789
     50        6           0.000081399    0.000068928    0.000096225
     51        6          -0.000015308   -0.000480334    0.000056172
     52        8           0.000010029    0.000182931    0.000003473
     53        7          -0.000136588    0.000231277   -0.000114338
     54        1           0.000030556    0.000029091   -0.000040842
     55        1           0.000006498    0.000056594   -0.000084202
     56        1          -0.000000352   -0.000002054    0.000041423
     57        1          -0.000021026    0.000007205   -0.000017357
     58        6           0.000204205   -0.000252623    0.000227792
     59        1          -0.000081280   -0.000048922   -0.000039099
     60        1           0.000016383    0.000126742   -0.000040347
     61        1          -0.000095239    0.000095474    0.000034833
     62        6          -0.000013306    0.000038113    0.000003513
     63        1           0.000007240    0.000009809    0.000004986
     64        1           0.000008869    0.000002661    0.000000268
     65        1           0.000011111   -0.000002126    0.000006952
     66       30          -0.000219305   -0.000160552   -0.000501436
     67        6           0.000015595   -0.000209324   -0.000039800
     68        1          -0.000060818    0.000272109   -0.000044968
     69        1          -0.000043243   -0.000002118   -0.000021034
     70        6           0.000238996   -0.000095094   -0.000034757
     71        1          -0.000113297   -0.000123312    0.000024735
     72        1          -0.000093666   -0.000013505    0.000084489
     73        8          -0.000112371    0.000423170    0.000036694
     74        6           0.000002972   -0.000022320    0.000114999
     75        7          -0.000242943   -0.000379867    0.000045335
     76        1          -0.000035574    0.000128651   -0.000071445
     77        1           0.000316089    0.000235814    0.000121669
     78        6           0.000025800    0.000133146   -0.000041803
     79        1           0.000077484   -0.000176539    0.000013846
     80        1          -0.000061055   -0.000070293   -0.000083202
     81        1          -0.000016815    0.000060107    0.000109624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000542604 RMS     0.000118325

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000559968 RMS     0.000084294
 Search for a local minimum.
 Step number  38 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
 DE= -4.93D-05 DEPred=-1.67D-05 R= 2.95D+00
 TightC=F SS=  1.41D+00  RLast= 1.20D-01 DXNew= 2.1213D+00 3.6039D-01
 Trust test= 2.95D+00 RLast= 1.20D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1
 ITU=  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00101   0.00174   0.00203   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00262   0.00281   0.00311   0.00388
     Eigenvalues ---    0.00433   0.00508   0.00546   0.00552   0.00657
     Eigenvalues ---    0.00802   0.00924   0.00945   0.01012   0.01055
     Eigenvalues ---    0.01239   0.01305   0.01394   0.01403   0.01498
     Eigenvalues ---    0.01542   0.01626   0.01754   0.01813   0.01862
     Eigenvalues ---    0.01889   0.01921   0.01981   0.02078   0.02138
     Eigenvalues ---    0.02221   0.02223   0.02250   0.02344   0.02383
     Eigenvalues ---    0.02582   0.02698   0.02893   0.03126   0.03374
     Eigenvalues ---    0.03392   0.03476   0.03528   0.03789   0.03878
     Eigenvalues ---    0.04029   0.04057   0.04148   0.04613   0.04725
     Eigenvalues ---    0.04874   0.05156   0.05174   0.05384   0.05399
     Eigenvalues ---    0.05406   0.05421   0.05433   0.05447   0.05487
     Eigenvalues ---    0.05494   0.05526   0.05528   0.05718   0.05979
     Eigenvalues ---    0.06059   0.06758   0.06904   0.07044   0.07210
     Eigenvalues ---    0.07492   0.07524   0.07670   0.07753   0.08269
     Eigenvalues ---    0.08329   0.08573   0.08669   0.09309   0.09364
     Eigenvalues ---    0.09402   0.09472   0.09659   0.09867   0.09958
     Eigenvalues ---    0.10186   0.10448   0.10874   0.12128   0.12203
     Eigenvalues ---    0.12497   0.12776   0.12826   0.12886   0.13192
     Eigenvalues ---    0.13267   0.13689   0.14074   0.14736   0.14915
     Eigenvalues ---    0.15699   0.15793   0.15853   0.15950   0.15967
     Eigenvalues ---    0.15985   0.15990   0.15993   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16008   0.16010   0.16013   0.16019
     Eigenvalues ---    0.16025   0.16039   0.16070   0.16143   0.16165
     Eigenvalues ---    0.16228   0.16351   0.16604   0.17361   0.19010
     Eigenvalues ---    0.20334   0.21135   0.21302   0.21807   0.21891
     Eigenvalues ---    0.22081   0.22227   0.22456   0.22648   0.22890
     Eigenvalues ---    0.22942   0.23344   0.23504   0.23603   0.24160
     Eigenvalues ---    0.24803   0.24877   0.25040   0.25225   0.26517
     Eigenvalues ---    0.27766   0.27912   0.28066   0.28217   0.28266
     Eigenvalues ---    0.28532   0.29033   0.29446   0.29675   0.30593
     Eigenvalues ---    0.30750   0.31550   0.31787   0.32334   0.33583
     Eigenvalues ---    0.33631   0.33663   0.33672   0.33754   0.33761
     Eigenvalues ---    0.33769   0.33843   0.33874   0.33965   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34052   0.34068   0.34094
     Eigenvalues ---    0.34114   0.34118   0.34165   0.34171   0.34277
     Eigenvalues ---    0.34287   0.34300   0.34303   0.34350   0.34716
     Eigenvalues ---    0.35140   0.35763   0.36285   0.36304   0.36325
     Eigenvalues ---    0.36348   0.37127   0.37198   0.37241   0.37252
     Eigenvalues ---    0.37334   0.37829   0.38361   0.39317   0.39492
     Eigenvalues ---    0.40679   0.42418   0.42726   0.45163   0.45241
     Eigenvalues ---    0.45473   0.45605   0.45622   0.45630   0.47835
     Eigenvalues ---    0.48197   0.48754   0.49027   0.49206   0.49987
     Eigenvalues ---    0.53357   0.54901   0.55424   0.56408   0.56806
     Eigenvalues ---    0.71506   0.72893   0.74969   0.791911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-7.14503252D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.53585   -0.15452   -0.79476    0.15193    0.26150
 Iteration  1 RMS(Cart)=  0.01258163 RMS(Int)=  0.00004603
 Iteration  2 RMS(Cart)=  0.00010343 RMS(Int)=  0.00002620
 Iteration  3 RMS(Cart)=  0.00000033 RMS(Int)=  0.00002620
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00003   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00005   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00009   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00004   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00003   0.00000   0.00000   0.00000  -2.60749
    R1        2.91660   0.00002  -0.00026   0.00007  -0.00021   2.91639
    R2        2.07461  -0.00002  -0.00003   0.00004   0.00004   2.07465
    R3        2.07967  -0.00001   0.00004  -0.00006  -0.00005   2.07962
    R4        2.07419   0.00001   0.00008  -0.00003   0.00007   2.07425
    R5        2.91609   0.00001   0.00027  -0.00016   0.00009   2.91618
    R6        2.07771  -0.00001   0.00001  -0.00003  -0.00002   2.07769
    R7        2.07256   0.00000  -0.00001   0.00000  -0.00002   2.07255
    R8        2.88739   0.00007  -0.00012  -0.00016  -0.00027   2.88712
    R9        2.07371   0.00004   0.00003   0.00001   0.00004   2.07376
   R10        2.08094  -0.00003  -0.00005  -0.00003  -0.00008   2.08087
   R11        2.39500   0.00014  -0.00010  -0.00063  -0.00071   2.39428
   R12        2.54098  -0.00014   0.00007   0.00072   0.00074   2.54172
   R13        4.44453   0.00002   0.00696   0.01304   0.02005   4.46457
   R14        2.34044  -0.00015  -0.00388  -0.01050  -0.01441   2.32603
   R15        2.91705  -0.00007   0.00011  -0.00012  -0.00006   2.91699
   R16        2.07131   0.00002   0.00001   0.00004   0.00007   2.07138
   R17        2.07048   0.00000  -0.00002   0.00000  -0.00004   2.07043
   R18        2.07320   0.00000  -0.00003  -0.00002  -0.00003   2.07316
   R19        2.84466  -0.00006   0.00011   0.00002   0.00015   2.84481
   R20        2.07927   0.00002   0.00002  -0.00001   0.00001   2.07929
   R21        2.07988   0.00002  -0.00005   0.00008   0.00004   2.07992
   R22        2.61830  -0.00007  -0.00003   0.00000   0.00002   2.61832
   R23        2.65790  -0.00002  -0.00001  -0.00005  -0.00009   2.65781
   R24        2.65292   0.00008   0.00017   0.00023   0.00045   2.65337
   R25        2.03468   0.00001  -0.00002   0.00003   0.00000   2.03468
   R26        2.59410  -0.00001   0.00002  -0.00012  -0.00013   2.59397
   R27        1.91283   0.00000  -0.00001   0.00000  -0.00001   1.91282
   R28        2.53174   0.00000  -0.00011  -0.00004  -0.00014   2.53160
   R29        2.03640   0.00002   0.00005   0.00003   0.00008   2.03648
   R30        3.96025   0.00011  -0.00026  -0.00037  -0.00059   3.95966
   R31        2.91582   0.00004   0.00002   0.00000   0.00002   2.91583
   R32        2.07290   0.00001   0.00005   0.00001   0.00006   2.07297
   R33        2.07241   0.00001  -0.00003   0.00001  -0.00002   2.07239
   R34        2.07021   0.00000   0.00003   0.00000   0.00003   2.07025
   R35        2.84521   0.00005  -0.00001   0.00004   0.00003   2.84524
   R36        2.07969   0.00000   0.00002   0.00001   0.00003   2.07972
   R37        2.07973   0.00000  -0.00001   0.00000   0.00000   2.07972
   R38        2.61982  -0.00005   0.00004  -0.00004   0.00001   2.61983
   R39        2.65546   0.00006  -0.00019   0.00009  -0.00010   2.65536
   R40        2.65133   0.00003  -0.00019   0.00015  -0.00004   2.65129
   R41        2.03509   0.00002   0.00004   0.00002   0.00006   2.03516
   R42        2.59888  -0.00001   0.00003  -0.00008  -0.00005   2.59883
   R43        1.91263   0.00000  -0.00001   0.00001   0.00000   1.91262
   R44        2.52760   0.00006   0.00022   0.00010   0.00032   2.52792
   R45        2.03626  -0.00006  -0.00013   0.00001  -0.00012   2.03614
   R46        4.00495   0.00004   0.00280   0.00011   0.00291   4.00786
   R47        1.85602   0.00002   0.00005  -0.00012  -0.00006   1.85596
   R48        2.25085   0.00048   0.00534   0.00864   0.01396   2.26481
   R49        3.79798  -0.00005  -0.00201  -0.00164  -0.00365   3.79433
   R50        2.39933  -0.00005  -0.00001  -0.00002  -0.00006   2.39927
   R51        2.57759   0.00017   0.00039   0.00001   0.00038   2.57797
   R52        2.86530   0.00002  -0.00005   0.00017   0.00013   2.86542
   R53        4.17733   0.00024   0.00052   0.00003   0.00054   4.17787
   R54        2.76868  -0.00008  -0.00036  -0.00010  -0.00044   2.76824
   R55        1.91487   0.00000   0.00001   0.00000   0.00001   1.91488
   R56        2.90039  -0.00002   0.00025   0.00005   0.00029   2.90068
   R57        2.07716  -0.00006   0.00001   0.00005   0.00005   2.07721
   R58        2.07032   0.00002   0.00011   0.00006   0.00017   2.07049
   R59        2.41364  -0.00010  -0.00009  -0.00046  -0.00055   2.41309
   R60        2.55314   0.00016  -0.00005   0.00045   0.00040   2.55354
   R61        5.18694  -0.00008   0.01456   0.02430   0.03889   5.22583
   R62        1.91651   0.00000  -0.00008   0.00001  -0.00007   1.91644
   R63        2.79019  -0.00017  -0.00028  -0.00025  -0.00053   2.78966
   R64        2.06658   0.00001  -0.00010   0.00007  -0.00002   2.06656
   R65        2.06867   0.00002   0.00024  -0.00007   0.00016   2.06884
   R66        2.07308  -0.00001  -0.00004  -0.00005  -0.00010   2.07299
   R67        2.07173   0.00000  -0.00001   0.00000  -0.00001   2.07172
   R68        2.06867   0.00000   0.00001   0.00002   0.00003   2.06870
   R69        2.06865   0.00000   0.00000   0.00000   0.00000   2.06865
   R70        4.05038  -0.00016  -0.00038  -0.00030  -0.00068   4.04971
   R71        2.08085   0.00028   0.00027   0.00026   0.00053   2.08138
   R72        2.07493   0.00004   0.00011   0.00001   0.00012   2.07506
   R73        2.92193   0.00011   0.00029   0.00021   0.00050   2.92243
   R74        2.91775   0.00004   0.00034   0.00010   0.00044   2.91820
   R75        2.07884   0.00008  -0.00018   0.00014  -0.00004   2.07881
   R76        2.07044   0.00002  -0.00021   0.00017  -0.00005   2.07039
   R77        2.87808   0.00017   0.00048   0.00033   0.00081   2.87889
   R78        2.41237  -0.00023  -0.00006  -0.00011  -0.00018   2.41219
   R79        2.56041  -0.00004  -0.00008  -0.00038  -0.00046   2.55995
   R80        1.90967   0.00011   0.00016   0.00012   0.00027   1.90994
   R81        1.93650   0.00039   0.00039   0.00023   0.00062   1.93712
   R82        2.07410   0.00018   0.00014   0.00021   0.00035   2.07444
   R83        2.07261   0.00008   0.00014   0.00006   0.00020   2.07281
   R84        2.07488   0.00005  -0.00003   0.00005   0.00002   2.07489
    A1        1.92936  -0.00006   0.00020  -0.00006   0.00013   1.92949
    A2        1.93941   0.00000   0.00010   0.00006   0.00017   1.93958
    A3        1.93732   0.00003  -0.00009   0.00004  -0.00005   1.93727
    A4        1.89608   0.00004   0.00022   0.00002   0.00023   1.89631
    A5        1.88166   0.00001  -0.00013  -0.00013  -0.00029   1.88138
    A6        1.87805  -0.00002  -0.00030   0.00007  -0.00022   1.87784
    A7        1.97419   0.00002   0.00052  -0.00028   0.00022   1.97441
    A8        1.91164  -0.00001  -0.00019   0.00023   0.00003   1.91167
    A9        1.90693  -0.00001   0.00007  -0.00006   0.00003   1.90696
   A10        1.89920   0.00000  -0.00040   0.00023  -0.00016   1.89905
   A11        1.89435   0.00001   0.00005  -0.00011  -0.00006   1.89429
   A12        1.87490   0.00000  -0.00007   0.00000  -0.00007   1.87482
   A13        1.97923   0.00010   0.00016  -0.00016   0.00007   1.97930
   A14        1.94474   0.00000   0.00002   0.00006   0.00005   1.94479
   A15        1.91264  -0.00001  -0.00060   0.00035  -0.00026   1.91238
   A16        1.89410  -0.00005   0.00044  -0.00014   0.00029   1.89439
   A17        1.86643  -0.00005  -0.00013   0.00000  -0.00016   1.86627
   A18        1.86143  -0.00001   0.00011  -0.00012   0.00000   1.86143
   A19        2.13417   0.00000  -0.00006   0.00084   0.00085   2.13502
   A20        2.01414  -0.00001   0.00013  -0.00072  -0.00064   2.01350
   A21        2.13477   0.00001  -0.00008  -0.00010  -0.00021   2.13456
   A22        1.77055   0.00016  -0.00005  -0.00151  -0.00157   1.76899
   A23        1.89315  -0.00023   0.00016   0.00145   0.00159   1.89474
   A24        1.93879   0.00002  -0.00019   0.00025   0.00007   1.93886
   A25        1.92318  -0.00004  -0.00009  -0.00017  -0.00023   1.92295
   A26        1.94088   0.00000   0.00003  -0.00004  -0.00001   1.94087
   A27        1.88843   0.00000   0.00002   0.00004   0.00006   1.88850
   A28        1.89017   0.00000   0.00007  -0.00005   0.00000   1.89017
   A29        1.88051   0.00002   0.00016  -0.00005   0.00012   1.88063
   A30        1.96447  -0.00003  -0.00006   0.00038   0.00039   1.96487
   A31        1.90465   0.00002  -0.00017   0.00014  -0.00005   1.90459
   A32        1.90828   0.00001   0.00006  -0.00010  -0.00006   1.90822
   A33        1.90846  -0.00001   0.00006  -0.00021  -0.00017   1.90829
   A34        1.91632   0.00001   0.00008  -0.00013  -0.00007   1.91626
   A35        1.85862   0.00000   0.00003  -0.00011  -0.00007   1.85854
   A36        2.30739  -0.00001  -0.00032   0.00040   0.00017   2.30756
   A37        2.14668  -0.00002   0.00027  -0.00048  -0.00030   2.14638
   A38        1.82905   0.00003   0.00003   0.00008   0.00011   1.82916
   A39        1.91340   0.00000   0.00000  -0.00015  -0.00016   1.91324
   A40        2.26091   0.00007   0.00036   0.00035   0.00072   2.26162
   A41        2.10851  -0.00007  -0.00033  -0.00020  -0.00052   2.10799
   A42        1.90126  -0.00001  -0.00005   0.00003  -0.00002   1.90124
   A43        2.18846   0.00001   0.00015  -0.00001   0.00014   2.18860
   A44        2.19327   0.00000  -0.00013  -0.00002  -0.00015   2.19311
   A45        1.91305   0.00002   0.00011   0.00002   0.00017   1.91322
   A46        2.18139  -0.00004  -0.00015  -0.00019  -0.00036   2.18102
   A47        2.18852   0.00002   0.00002   0.00016   0.00016   2.18868
   A48        1.86799  -0.00004  -0.00008   0.00002  -0.00010   1.86789
   A49        2.14122  -0.00022  -0.00253  -0.00045  -0.00291   2.13831
   A50        2.25214   0.00027   0.00478   0.00059   0.00519   2.25734
   A51        1.94138   0.00002   0.00023   0.00007   0.00030   1.94168
   A52        1.94079  -0.00001  -0.00012   0.00000  -0.00011   1.94068
   A53        1.92317   0.00003   0.00001   0.00002   0.00004   1.92320
   A54        1.89076  -0.00001  -0.00003  -0.00005  -0.00008   1.89068
   A55        1.88174  -0.00003  -0.00023  -0.00013  -0.00037   1.88138
   A56        1.88397   0.00000   0.00012   0.00008   0.00021   1.88418
   A57        1.96937   0.00003   0.00019   0.00017   0.00036   1.96972
   A58        1.90419   0.00001  -0.00008   0.00010   0.00002   1.90421
   A59        1.90640  -0.00002  -0.00003  -0.00012  -0.00014   1.90625
   A60        1.90948  -0.00002  -0.00025  -0.00005  -0.00030   1.90919
   A61        1.91417   0.00000   0.00021  -0.00006   0.00014   1.91431
   A62        1.85681   0.00000  -0.00006  -0.00005  -0.00010   1.85671
   A63        2.31132   0.00012   0.00037   0.00029   0.00066   2.31198
   A64        2.14477  -0.00006  -0.00025  -0.00024  -0.00050   2.14427
   A65        1.82706  -0.00006  -0.00012  -0.00004  -0.00016   1.82690
   A66        1.91676   0.00008   0.00018   0.00000   0.00018   1.91694
   A67        2.24852  -0.00003  -0.00031  -0.00004  -0.00035   2.24817
   A68        2.11781  -0.00004   0.00012   0.00005   0.00017   2.11799
   A69        1.90018   0.00004   0.00013   0.00011   0.00024   1.90043
   A70        2.18984  -0.00002  -0.00002   0.00002   0.00000   2.18984
   A71        2.19300  -0.00002  -0.00013  -0.00010  -0.00023   2.19277
   A72        1.91516  -0.00001  -0.00009  -0.00006  -0.00015   1.91501
   A73        2.18566   0.00003   0.00000   0.00029   0.00029   2.18595
   A74        2.18209  -0.00001   0.00008  -0.00026  -0.00019   2.18190
   A75        1.86560  -0.00005  -0.00011   0.00001  -0.00010   1.86550
   A76        2.14597   0.00012   0.00168  -0.00010   0.00160   2.14757
   A77        2.26707  -0.00007  -0.00151   0.00040  -0.00111   2.26596
   A78        1.76754   0.00011   0.00043   0.00014   0.00056   1.76810
   A79        2.03070   0.00014  -0.00174  -0.00143  -0.00310   2.02760
   A80        2.08773  -0.00034  -0.00316   0.00138  -0.00179   2.08594
   A81        2.00517  -0.00026  -0.00232  -0.00321  -0.00557   1.99960
   A82        2.13021  -0.00001   0.00064   0.00020   0.00086   2.13107
   A83        2.10777   0.00007  -0.00030  -0.00006  -0.00036   2.10740
   A84        2.04508  -0.00006  -0.00034  -0.00016  -0.00051   2.04457
   A85        2.40009  -0.00009  -0.00207   0.00041  -0.00167   2.39842
   A86        2.15035  -0.00009   0.00071   0.00052   0.00131   2.15165
   A87        2.06603   0.00004  -0.00047  -0.00039  -0.00089   2.06514
   A88        2.06558   0.00005  -0.00028  -0.00011  -0.00042   2.06516
   A89        1.99496   0.00008   0.00051   0.00032   0.00085   1.99582
   A90        1.90660  -0.00008  -0.00001  -0.00011  -0.00009   1.90652
   A91        1.89865   0.00006   0.00006   0.00014   0.00016   1.89881
   A92        1.81157  -0.00001   0.00001  -0.00052  -0.00053   1.81103
   A93        1.94318  -0.00009  -0.00030  -0.00029  -0.00059   1.94259
   A94        1.90581   0.00004  -0.00031   0.00046   0.00015   1.90597
   A95        2.10825   0.00010   0.00046   0.00023   0.00073   2.10897
   A96        2.02026  -0.00013  -0.00009  -0.00056  -0.00067   2.01960
   A97        2.15248   0.00003  -0.00040   0.00043   0.00002   2.15249
   A98        1.92884  -0.00014  -0.00439  -0.00597  -0.01033   1.91852
   A99        2.06250   0.00008   0.00013   0.00022   0.00035   2.06285
   A100       2.15798  -0.00011  -0.00045  -0.00034  -0.00079   2.15718
   A101       2.04590   0.00002   0.00083   0.00000   0.00082   2.04673
   A102       1.89822   0.00008   0.00007   0.00004   0.00011   1.89834
   A103       1.91137   0.00002   0.00032   0.00007   0.00039   1.91175
   A104       1.91053   0.00001   0.00030   0.00021   0.00051   1.91104
   A105       1.89719  -0.00007  -0.00028  -0.00011  -0.00039   1.89679
   A106       1.92016  -0.00012  -0.00075  -0.00051  -0.00126   1.91890
   A107       1.92609   0.00008   0.00033   0.00030   0.00063   1.92672
   A108       1.90247   0.00001  -0.00023   0.00005  -0.00019   1.90228
   A109       1.90519   0.00001   0.00002  -0.00002   0.00000   1.90519
   A110       1.97706   0.00001   0.00014   0.00007   0.00021   1.97727
   A111       1.87422   0.00000   0.00004  -0.00002   0.00002   1.87424
   A112       1.89465  -0.00002   0.00000  -0.00002  -0.00002   1.89463
   A113       1.90749  -0.00001   0.00003  -0.00006  -0.00003   1.90747
   A114       1.82591  -0.00016  -0.00024   0.00097   0.00071   1.82662
   A115       1.72797   0.00031   0.00418   0.00423   0.00848   1.73646
   A116       1.61299   0.00002   0.00055   0.00162   0.00210   1.61509
   A117       1.64262  -0.00014  -0.00099   0.00050  -0.00045   1.64217
   A118       1.50637  -0.00001  -0.00163  -0.00048  -0.00206   1.50431
   A119       1.41555   0.00017  -0.00319  -0.00289  -0.00609   1.40946
   A120       1.50357   0.00021  -0.00021   0.00019   0.00000   1.50357
   A121       1.65316  -0.00004   0.00071  -0.00188  -0.00111   1.65205
   A122       1.31967  -0.00033  -0.00091  -0.00243  -0.00338   1.31629
   A123       1.57561  -0.00014   0.00063   0.00066   0.00135   1.57695
   A124       1.43135   0.00007   0.00118  -0.00198  -0.00077   1.43059
   A125       1.60732   0.00003  -0.00095  -0.00039  -0.00134   1.60597
   A126       1.83645  -0.00001   0.00009  -0.00025  -0.00017   1.83629
   A127       1.93333  -0.00003  -0.00024  -0.00001  -0.00025   1.93308
   A128       1.92265   0.00002  -0.00014   0.00022   0.00009   1.92273
   A129       1.87709   0.00001  -0.00061   0.00027  -0.00034   1.87675
   A130       1.90399   0.00002   0.00021  -0.00011   0.00010   1.90409
   A131       1.98367  -0.00003   0.00065  -0.00014   0.00051   1.98418
   A132       1.92098  -0.00005  -0.00087   0.00019  -0.00069   1.92030
   A133       1.92087   0.00008   0.00006   0.00021   0.00027   1.92114
   A134       2.04203  -0.00001   0.00045   0.00056   0.00101   2.04304
   A135       1.86030  -0.00008   0.00060  -0.00093  -0.00033   1.85996
   A136       1.84965   0.00008  -0.00026   0.00018  -0.00008   1.84956
   A137       1.86038  -0.00003   0.00007  -0.00036  -0.00029   1.86009
   A138       2.37558   0.00056  -0.00090   0.00175   0.00086   2.37644
   A139       2.08839  -0.00016  -0.00059  -0.00026  -0.00085   2.08754
   A140       2.07727   0.00025   0.00025   0.00038   0.00063   2.07789
   A141       2.11713  -0.00010   0.00034  -0.00008   0.00026   2.11739
   A142       2.09613   0.00009   0.00002   0.00024   0.00025   2.09638
   A143       2.09173   0.00001   0.00109   0.00063   0.00172   2.09345
   A144       2.07802  -0.00008  -0.00068  -0.00062  -0.00130   2.07672
   A145       1.93059   0.00010   0.00046  -0.00004   0.00042   1.93100
   A146       1.93537  -0.00002  -0.00035   0.00022  -0.00013   1.93524
   A147       1.95031  -0.00015  -0.00048  -0.00017  -0.00065   1.94966
   A148       1.88068  -0.00005  -0.00006  -0.00019  -0.00025   1.88043
   A149       1.88185   0.00001   0.00046  -0.00012   0.00034   1.88219
   A150       1.88248   0.00011   0.00000   0.00030   0.00030   1.88278
   A151       2.98289   0.00021   0.00154   0.00266   0.00428   2.98716
   A152       3.24146   0.00001  -0.00343  -0.00191  -0.00537   3.23608
   A153       3.55388   0.00015   0.00394   0.00520   0.00919   3.56308
   A154       3.25561  -0.00012  -0.00044   0.00212   0.00165   3.25726
   A155       3.13607  -0.00008  -0.00023  -0.00056  -0.00075   3.13532
   A156       3.24599  -0.00009  -0.00174   0.00031  -0.00141   3.24457
   A157       3.17617  -0.00003  -0.00042  -0.00146  -0.00185   3.17432
   A158       3.24807  -0.00016   0.00199  -0.00034   0.00164   3.24971
    D1        1.07068   0.00000   0.00072  -0.00089  -0.00015   1.07053
    D2       -3.09080   0.00001   0.00042  -0.00061  -0.00018  -3.09098
    D3       -1.04148  -0.00001   0.00027  -0.00051  -0.00024  -1.04171
    D4       -1.03602   0.00000   0.00025  -0.00091  -0.00065  -1.03666
    D5        1.08570   0.00000  -0.00005  -0.00063  -0.00068   1.08501
    D6        3.13502  -0.00002  -0.00020  -0.00054  -0.00074   3.13428
    D7       -3.12530   0.00000   0.00062  -0.00107  -0.00045  -3.12576
    D8       -1.00359   0.00000   0.00033  -0.00079  -0.00049  -1.00408
    D9        1.04573  -0.00002   0.00017  -0.00069  -0.00054   1.04519
   D10       -1.18167  -0.00002  -0.00420   0.00169  -0.00254  -1.18420
   D11        0.96158  -0.00001  -0.00349   0.00144  -0.00207   0.95952
   D12        3.01755  -0.00002  -0.00372   0.00156  -0.00220   3.01536
   D13        2.97282  -0.00002  -0.00402   0.00142  -0.00260   2.97022
   D14       -1.16711   0.00000  -0.00331   0.00117  -0.00213  -1.16925
   D15        0.88886  -0.00002  -0.00354   0.00128  -0.00227   0.88659
   D16        0.93759  -0.00002  -0.00374   0.00136  -0.00240   0.93519
   D17        3.08084   0.00000  -0.00303   0.00110  -0.00193   3.07891
   D18       -1.14638  -0.00002  -0.00327   0.00122  -0.00206  -1.14844
   D19       -0.50465   0.00002  -0.00120   0.00202   0.00079  -0.50385
   D20        2.65235   0.00004  -0.00041   0.00061   0.00019   2.65253
   D21       -2.67561  -0.00001  -0.00167   0.00215   0.00046  -2.67515
   D22        0.48138   0.00001  -0.00088   0.00075  -0.00014   0.48124
   D23        1.60557   0.00004  -0.00194   0.00235   0.00040   1.60598
   D24       -1.52062   0.00006  -0.00115   0.00095  -0.00020  -1.52082
   D25       -3.09508  -0.00002   0.00489  -0.00082   0.00413  -3.09095
   D26        0.03006  -0.00004   0.00405   0.00068   0.00477   0.03483
   D27       -3.13738  -0.00002  -0.00463   0.00158  -0.00306  -3.14044
   D28        0.01961   0.00000  -0.00384   0.00017  -0.00368   0.01594
   D29       -0.15499   0.00006  -0.00372  -0.00332  -0.00706  -0.16205
   D30       -0.13112  -0.00001   0.00006  -0.00322  -0.00317  -0.13429
   D31        2.08221   0.00010  -0.00342  -0.00347  -0.00693   2.07528
   D32       -1.03607   0.00000  -0.00065   0.00073   0.00009  -1.03598
   D33        1.08597  -0.00002  -0.00074   0.00081   0.00010   1.08607
   D34        3.11250   0.00000  -0.00076   0.00070  -0.00005   3.11245
   D35       -3.12865   0.00001  -0.00050   0.00062   0.00012  -3.12854
   D36       -1.00661  -0.00001  -0.00059   0.00070   0.00012  -1.00649
   D37        1.01991   0.00001  -0.00061   0.00059  -0.00002   1.01989
   D38        1.07051   0.00001  -0.00067   0.00081   0.00013   1.07064
   D39       -3.09063  -0.00001  -0.00075   0.00090   0.00013  -3.09050
   D40       -1.06411   0.00001  -0.00077   0.00078  -0.00001  -1.06412
   D41       -0.16803   0.00006   0.00071   0.00094   0.00165  -0.16638
   D42        2.95904   0.00003  -0.00016   0.00064   0.00048   2.95952
   D43       -2.28790   0.00006   0.00092   0.00065   0.00157  -2.28632
   D44        0.83917   0.00003   0.00006   0.00035   0.00040   0.83957
   D45        1.96205   0.00006   0.00080   0.00099   0.00180   1.96384
   D46       -1.19407   0.00003  -0.00006   0.00069   0.00063  -1.19345
   D47        3.12299  -0.00001  -0.00072   0.00000  -0.00070   3.12229
   D48        0.01111  -0.00005  -0.00220  -0.00013  -0.00230   0.00880
   D49       -0.00600   0.00001   0.00004   0.00026   0.00032  -0.00568
   D50       -3.11788  -0.00003  -0.00145   0.00014  -0.00128  -3.11917
   D51       -3.12321   0.00001   0.00064  -0.00011   0.00053  -3.12268
   D52       -0.00192   0.00000  -0.00108  -0.00003  -0.00111  -0.00303
   D53        0.00725  -0.00001  -0.00002  -0.00033  -0.00037   0.00688
   D54        3.12854  -0.00002  -0.00174  -0.00026  -0.00200   3.12654
   D55        0.00258  -0.00001  -0.00004  -0.00010  -0.00016   0.00243
   D56       -2.93427  -0.00009  -0.01036  -0.00097  -0.01123  -2.94550
   D57        3.11750   0.00003   0.00131   0.00002   0.00131   3.11881
   D58        0.18065  -0.00005  -0.00901  -0.00084  -0.00977   0.17089
   D59       -0.00598   0.00000   0.00000   0.00028   0.00029  -0.00569
   D60        3.11354  -0.00003  -0.00076  -0.00041  -0.00113   3.11240
   D61       -3.12719   0.00001   0.00172   0.00021   0.00192  -3.12527
   D62       -0.00768  -0.00002   0.00097  -0.00049   0.00050  -0.00718
   D63        0.00211   0.00001   0.00002  -0.00011  -0.00008   0.00203
   D64        2.92157   0.00001   0.00989   0.00066   0.01065   2.93222
   D65       -3.11729   0.00004   0.00078   0.00059   0.00135  -3.11594
   D66       -0.19783   0.00004   0.01065   0.00136   0.01209  -0.18574
   D67       -1.93917  -0.00003   0.00100   0.00167   0.00269  -1.93648
   D68        1.16785   0.00001   0.00142   0.00313   0.00455   1.17239
   D69        2.82883  -0.00001   0.00253   0.00172   0.00426   2.83309
   D70       -0.41923   0.00014   0.00054   0.00206   0.00262  -0.41661
   D71        1.45539  -0.00006  -0.01076   0.00072  -0.01004   1.44535
   D72       -1.72078  -0.00003  -0.01034   0.00217  -0.00819  -1.72896
   D73       -0.05979  -0.00005  -0.00923   0.00077  -0.00847  -0.06827
   D74        2.97533   0.00010  -0.01122   0.00110  -0.01011   2.96521
   D75       -1.06026   0.00000  -0.00105   0.00009  -0.00096  -1.06122
   D76        3.09664   0.00000  -0.00081  -0.00003  -0.00083   3.09581
   D77        1.07358   0.00000  -0.00068   0.00004  -0.00064   1.07294
   D78        1.04878   0.00000  -0.00101   0.00007  -0.00094   1.04784
   D79       -1.07751  -0.00001  -0.00077  -0.00004  -0.00081  -1.07831
   D80       -3.10057   0.00000  -0.00064   0.00003  -0.00061  -3.10118
   D81        3.13705   0.00000  -0.00092   0.00020  -0.00072   3.13633
   D82        1.01077   0.00000  -0.00068   0.00008  -0.00060   1.01018
   D83       -1.01229   0.00001  -0.00055   0.00015  -0.00040  -1.01269
   D84        0.05045   0.00003   0.00777   0.00548   0.01326   0.06370
   D85       -3.08013   0.00003   0.00779   0.00517   0.01297  -3.06716
   D86        2.17374   0.00005   0.00763   0.00568   0.01330   2.18705
   D87       -0.95683   0.00005   0.00765   0.00537   0.01302  -0.94382
   D88       -2.07902   0.00004   0.00754   0.00556   0.01309  -2.06593
   D89        1.07359   0.00004   0.00756   0.00525   0.01280   1.08639
   D90       -3.12988  -0.00003   0.00031  -0.00038  -0.00006  -3.12994
   D91       -0.00279   0.00000   0.00020  -0.00025  -0.00005  -0.00284
   D92        0.00215  -0.00003   0.00029  -0.00011   0.00019   0.00234
   D93        3.12924   0.00000   0.00019   0.00001   0.00020   3.12944
   D94        3.12901   0.00005  -0.00038   0.00158   0.00119   3.13020
   D95        0.00558   0.00002   0.00027   0.00023   0.00050   0.00608
   D96       -0.00418   0.00005  -0.00037   0.00134   0.00097  -0.00321
   D97       -3.12760   0.00002   0.00028  -0.00001   0.00027  -3.12733
   D98        0.00069   0.00000  -0.00011  -0.00118  -0.00129  -0.00061
   D99        3.04912   0.00004   0.00063   0.00205   0.00266   3.05178
   D100      -3.12768  -0.00003  -0.00001  -0.00129  -0.00129  -3.12897
   D101      -0.07925   0.00001   0.00073   0.00194   0.00266  -0.07659
   D102       0.00483  -0.00005   0.00032  -0.00215  -0.00183   0.00300
   D103      -3.11268  -0.00001   0.00096  -0.00077   0.00019  -3.11250
   D104       3.12822  -0.00002  -0.00033  -0.00080  -0.00114   3.12708
   D105       0.01070   0.00002   0.00031   0.00058   0.00089   0.01159
   D106      -0.00337   0.00003  -0.00013   0.00203   0.00190  -0.00147
   D107      -3.04305  -0.00002  -0.00114  -0.00147  -0.00262  -3.04567
   D108       3.11421  -0.00001  -0.00077   0.00066  -0.00011   3.11410
   D109       0.07453  -0.00007  -0.00178  -0.00284  -0.00463   0.06990
   D110       0.34847  -0.00009  -0.00337  -0.00185  -0.00519   0.34329
   D111       1.94613  -0.00007  -0.00321  -0.00036  -0.00359   1.94254
   D112      -2.89751   0.00000  -0.00163  -0.00217  -0.00377  -2.90129
   D113      -1.27912  -0.00001  -0.00229  -0.00238  -0.00468  -1.28381
   D114      -2.90940  -0.00004  -0.00232   0.00215  -0.00014  -2.90954
   D115      -1.31174  -0.00001  -0.00216   0.00364   0.00146  -1.31028
   D116       0.12780   0.00006  -0.00058   0.00183   0.00127   0.12907
   D117       1.74619   0.00004  -0.00125   0.00163   0.00036   1.74655
   D118       0.13846   0.00000   0.00155   0.00296   0.00447   0.14293
   D119      -2.15462   0.00027   0.00657   0.00203   0.00852  -2.14610
   D120      -0.01005   0.00004   0.00295   0.00550   0.00837  -0.00168
   D121      -1.63682   0.00000   0.00187   0.00377   0.00564  -1.63117
   D122      -3.04169  -0.00005   0.00097   0.00563   0.00656  -3.03513
   D123       1.63423  -0.00012   0.00211   0.00618   0.00829   1.64251
   D124      -2.14242   0.00007   0.00695   0.00539   0.01225  -2.13018
   D125       2.51400   0.00003   0.00586   0.00367   0.00952   2.52352
   D126       1.10912  -0.00002   0.00497   0.00552   0.01044   1.11956
   D127      -0.49814  -0.00009   0.00611   0.00608   0.01216  -0.48598
   D128       0.87213   0.00005  -0.00111   0.00176   0.00070   0.87284
   D129      -2.28722   0.00002  -0.00072   0.00063  -0.00004  -2.28726
   D130       0.09966   0.00001   0.00187  -0.00122   0.00068   0.10034
   D131      -3.09599  -0.00002   0.00140  -0.00095   0.00048  -3.09551
   D132      -3.02478   0.00003   0.00150  -0.00013   0.00140  -3.02338
   D133       0.06276   0.00000   0.00103   0.00014   0.00119   0.06395
   D134      -1.12621   0.00001   0.00036   0.00210   0.00246  -1.12375
   D135       0.91606   0.00001   0.00028   0.00209   0.00237   0.91844
   D136       3.04570   0.00002   0.00043   0.00205   0.00247   3.04818
   D137       1.99846  -0.00002   0.00073   0.00103   0.00177   2.00023
   D138      -2.24245  -0.00001   0.00066   0.00102   0.00168  -2.24077
   D139      -0.11281  -0.00001   0.00080   0.00098   0.00179  -0.11102
   D140       3.06678  -0.00009  -0.00358  -0.00191  -0.00550   3.06128
   D141       1.24291   0.00007  -0.00326  -0.00279  -0.00604   1.23687
   D142      -1.48422   0.00022   0.00073   0.00238   0.00315  -1.48107
   D143      -0.17994  -0.00010  -0.00021  -0.00002  -0.00019  -0.18013
   D144      -0.11389   0.00003   0.00260  -0.00222   0.00033  -0.11356
   D145      -1.56699  -0.00001  -0.00343  -0.00144  -0.00486  -1.57185
   D146       0.45354  -0.00003  -0.00311  -0.00197  -0.00507   0.44847
   D147       2.53247   0.00000  -0.00346  -0.00139  -0.00484   2.52763
   D148       1.62865   0.00002  -0.00296  -0.00170  -0.00465   1.62400
   D149      -2.63401   0.00000  -0.00264  -0.00223  -0.00486  -2.63886
   D150      -0.55508   0.00003  -0.00299  -0.00165  -0.00462  -0.55970
   D151       0.72627  -0.00012  -0.00451  -0.00594  -0.01039   0.71589
   D152      -2.48424  -0.00009  -0.00490  -0.00431  -0.00914  -2.49338
   D153      -1.34882  -0.00006  -0.00478  -0.00563  -0.01039  -1.35920
   D154       1.72386  -0.00003  -0.00516  -0.00400  -0.00914   1.71471
   D155       2.88629  -0.00006  -0.00427  -0.00574  -0.00998   2.87630
   D156      -0.32422  -0.00003  -0.00466  -0.00411  -0.00874  -0.33297
   D157       0.84839   0.00015   0.00174   0.00440   0.00624   0.85464
   D158      -2.21890   0.00013   0.00214   0.00268   0.00493  -2.21397
   D159       0.00378   0.00000   0.00185  -0.00184   0.00001   0.00379
   D160      -2.93611   0.00007  -0.00125  -0.00111  -0.00237  -2.93848
   D161       3.07451   0.00003   0.00149  -0.00017   0.00132   3.07583
   D162       0.13462   0.00010  -0.00161   0.00055  -0.00106   0.13356
   D163      -2.64638   0.00010   0.00119  -0.00311  -0.00190  -2.64829
   D164       0.57344   0.00005   0.00049  -0.00392  -0.00345   0.56999
   D165      -1.11944   0.00005  -0.00014  -0.00291  -0.00308  -1.12252
   D166       2.13983  -0.00011   0.00137  -0.00322  -0.00183   2.13800
   D167      -2.89898  -0.00007  -0.00640   0.00141  -0.00500  -2.90398
   D168      -0.82797  -0.00010  -0.00651   0.00133  -0.00518  -0.83315
   D169       1.28580   0.00002  -0.00571   0.00187  -0.00384   1.28196
   D170       0.44254  -0.00001  -0.00940   0.00210  -0.00730   0.43524
   D171       2.51355  -0.00003  -0.00951   0.00203  -0.00749   2.50606
   D172      -1.65586   0.00008  -0.00871   0.00257  -0.00614  -1.66201
   D173       3.09787   0.00004   0.00609  -0.00080   0.00533   3.10320
   D174      -1.36315  -0.00010   0.00586   0.00016   0.00607  -1.35708
   D175       1.36913  -0.00026   0.00187  -0.00510  -0.00327   1.36586
   D176       0.04945   0.00008   0.00275  -0.00269   0.00006   0.04951
   D177       1.07906   0.00004  -0.00329   0.00260  -0.00068   1.07838
   D178       3.12436  -0.00004  -0.00304   0.00170  -0.00134   3.12302
   D179      -1.03271  -0.00003  -0.00256   0.00180  -0.00076  -1.03347
   D180      -0.91907   0.00005  -0.00292   0.00275  -0.00017  -0.91924
   D181       1.12623  -0.00003  -0.00268   0.00185  -0.00083   1.12540
   D182      -3.03085  -0.00001  -0.00219   0.00195  -0.00024  -3.03109
   D183      -3.02858   0.00003  -0.00317   0.00279  -0.00038  -3.02895
   D184      -0.98327  -0.00005  -0.00292   0.00189  -0.00103  -0.98431
   D185       1.14284  -0.00004  -0.00244   0.00199  -0.00045   1.14239
   D186      -3.05656  -0.00003  -0.00999   0.00215  -0.00784  -3.06440
   D187      -0.97105  -0.00004  -0.01000   0.00203  -0.00797  -0.97902
   D188       1.12982  -0.00001  -0.01057   0.00245  -0.00812   1.12170
   D189      -1.04900  -0.00001  -0.00985   0.00191  -0.00794  -1.05693
   D190       1.03651  -0.00001  -0.00986   0.00180  -0.00806   1.02845
   D191       3.13739   0.00001  -0.01042   0.00221  -0.00821   3.12917
   D192       1.04534   0.00001  -0.01006   0.00209  -0.00797   1.03738
   D193       3.13085   0.00000  -0.01006   0.00197  -0.00809   3.12276
   D194      -1.05146   0.00002  -0.01063   0.00238  -0.00824  -1.05970
   D195      -2.62260  -0.00003  -0.00573  -0.00322  -0.00895  -2.63156
   D196       0.54897  -0.00006  -0.00583  -0.00453  -0.01036   0.53861
   D197       1.51174  -0.00002  -0.00469  -0.00398  -0.00867   1.50307
   D198      -1.59988  -0.00006  -0.00478  -0.00530  -0.01008  -1.60995
   D199      -0.46529   0.00004  -0.00528  -0.00285  -0.00813  -0.47342
   D200       2.70628   0.00001  -0.00537  -0.00416  -0.00953   2.69674
   D201      -2.99514  -0.00011  -0.00617  -0.00242  -0.00859  -3.00373
   D202       0.11578  -0.00007  -0.00608  -0.00107  -0.00715   0.10863
   D203       0.02061   0.00005   0.00301   0.00142   0.00442   0.02504
   D204       2.96154   0.00014   0.00536   0.00283   0.00819   2.96974
   D205      -3.09049   0.00002   0.00293   0.00008   0.00301  -3.08748
   D206      -0.14956   0.00010   0.00529   0.00150   0.00678  -0.14278
         Item               Value     Threshold  Converged?
 Maximum Force            0.000560     0.000450     NO 
 RMS     Force            0.000085     0.000300     YES
 Maximum Displacement     0.060776     0.001800     NO 
 RMS     Displacement     0.012590     0.001200     NO 
 Predicted change in Energy=-1.567639D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.599678   -1.280651    0.908386
      2          6           0        6.123176   -0.099571    0.064145
      3          6           0        5.196816    1.133874    0.107389
      4          6           0        3.854293    0.909213   -0.586391
      5          8           0        3.717694    0.100729   -1.552301
      6          8           0        2.831011    1.642290   -0.112495
      7          6           0        2.462468   -4.929839   -1.653732
      8          6           0        1.189365   -4.922211   -2.526586
      9          6           0        0.345025   -3.695458   -2.306522
     10          6           0        0.405878   -2.679885   -1.365953
     11          7           0       -0.743397   -3.357293   -3.130589
     12          6           0       -1.289145   -2.178745   -2.686286
     13          7           0       -0.612096   -1.745326   -1.614629
     14          6           0       -4.539761   -3.404529    2.473992
     15          6           0       -4.847143   -1.913689    2.726458
     16          6           0       -3.935637   -0.990971    1.961810
     17          6           0       -2.929639   -1.223972    1.036789
     18          7           0       -3.972663    0.406585    2.102974
     19          6           0       -3.014544    0.961909    1.287556
     20          7           0       -2.367348   -0.005326    0.627947
     21          1           0        4.625771   -1.620965    0.532914
     22          1           0        5.488961   -0.994506    1.965238
     23          1           0        6.291606   -2.131683    0.865841
     24          1           0        7.120835    0.193729    0.421186
     25          1           0        6.228958   -0.419718   -0.979486
     26          1           0        5.006848    1.456625    1.138891
     27          1           0        5.684047    1.979190   -0.403074
     28          1           0        3.089687   -4.055704   -1.863452
     29          1           0        3.052819   -5.830744   -1.854355
     30          1           0        2.211398   -4.925391   -0.585787
     31          1           0        1.478683   -4.980026   -3.586604
     32          1           0        0.596948   -5.825321   -2.314791
     33          1           0        1.101861   -2.534437   -0.557403
     34          1           0       -1.058277   -3.887799   -3.933088
     35          1           0       -2.120694   -1.670946   -3.146737
     36          1           0       -4.663397   -3.662165    1.414900
     37          1           0       -3.514286   -3.653897    2.772122
     38          1           0       -5.222806   -4.034915    3.053855
     39          1           0       -4.758461   -1.705003    3.803388
     40          1           0       -5.893994   -1.708712    2.455752
     41          1           0       -2.569608   -2.163795    0.653449
     42          1           0       -4.592844    0.918563    2.717494
     43          1           0       -2.798433    2.014619    1.209728
     44          8           0        0.940675    0.970848   -1.469870
     45          1           0        1.444366    0.421684   -2.109629
     46          1           0        1.818760    1.363458   -0.754893
     47          6           0       -2.737166    2.015643   -2.343959
     48          8           0       -2.085705    0.941060   -2.162721
     49          7           0       -2.146636    3.243047   -2.267816
     50          6           0       -0.704291    3.431813   -2.094869
     51          6           0       -0.246945    3.508395   -0.631614
     52          8           0       -0.742089    2.729137    0.250540
     53          7           0        0.751403    4.381923   -0.374335
     54          1           0       -0.174254    2.553142   -2.488906
     55          1           0       -0.394891    4.320781   -2.655643
     56          1           0       -2.728742    4.064554   -2.382169
     57          1           0        1.125539    4.922843   -1.146284
     58          6           0        1.491737    4.423474    0.902148
     59          1           0        2.063526    5.354571    0.947083
     60          1           0        0.783522    4.406319    1.736825
     61          1           0        2.171042    3.564047    0.959499
     62          6           0       -4.215154    1.978707   -2.680713
     63          1           0       -4.346985    1.494814   -3.655577
     64          1           0       -4.737583    1.366743   -1.938446
     65          1           0       -4.675158    2.971289   -2.719468
     66         30           0       -0.687390    0.118741   -0.660628
     67          6           0        1.874408   -0.436005    4.485552
     68          1           0        2.123299    0.623775    4.653017
     69          1           0        2.690231   -1.001268    4.955313
     70          6           0        1.885736   -0.769680    2.975537
     71          1           0        2.891038   -0.604119    2.560706
     72          1           0        1.655527   -1.829906    2.822977
     73          8           0        0.470485   -0.524827    1.023904
     74          6           0        0.930426    0.014962    2.085258
     75          7           0        0.612940    1.288062    2.422209
     76          1           0        1.024224    1.713317    3.241668
     77          1           0        0.096873    1.878563    1.762083
     78          6           0        0.545449   -0.788253    5.188740
     79          1           0        0.329499   -1.860308    5.093288
     80          1           0        0.594375   -0.551123    6.258567
     81          1           0       -0.300277   -0.235189    4.759278
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932204      0.0764915      0.0698518
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.9966386752 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33015 LenP2D=  118803.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002112   -0.001094   -0.000310 Ang=   0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98555101     A.U. after   10 cycles
            NFock= 10  Conv=0.61D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33015 LenP2D=  118803.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010032    0.000126349    0.000022519
      3        6          -0.000110677   -0.000077191    0.000051009
      4        6          -0.000001935   -0.000213074    0.000043845
      5        8           0.000021876    0.000066849   -0.000058539
      6        8           0.000158742    0.000168320    0.000085585
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000033534    0.000027631   -0.000018567
      9        6          -0.000042410   -0.000022783   -0.000137402
     10        6          -0.000077850   -0.000041501    0.000147363
     11        7           0.000024277   -0.000026155    0.000023996
     12        6           0.000038973    0.000060779   -0.000051605
     13        7           0.000000564   -0.000100535   -0.000016955
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000034102    0.000012382   -0.000033093
     16        6          -0.000083702   -0.000119309    0.000041138
     17        6           0.000088398    0.000006602   -0.000065877
     18        7           0.000018534    0.000084203    0.000034281
     19        6           0.000020879   -0.000009079   -0.000087278
     20        7          -0.000068335   -0.000001610    0.000188772
     21        1          -0.000012123    0.000037201   -0.000000141
     22        1          -0.000006685    0.000007657    0.000003408
     23        1           0.000011274    0.000002081   -0.000003518
     24        1           0.000004940   -0.000006205    0.000018648
     25        1          -0.000015298   -0.000026438    0.000002865
     26        1           0.000037690    0.000008847   -0.000014458
     27        1           0.000035792    0.000042913   -0.000066086
     28        1          -0.000016260   -0.000013178    0.000000946
     29        1          -0.000007095    0.000003131    0.000017382
     30        1           0.000002799    0.000007783   -0.000002545
     31        1          -0.000030978    0.000040801    0.000002143
     32        1           0.000028682   -0.000005245    0.000049985
     33        1           0.000012194   -0.000004779   -0.000030264
     34        1           0.000014196   -0.000021991   -0.000017835
     35        1          -0.000003487   -0.000001446    0.000025210
     36        1          -0.000000448   -0.000004286   -0.000002503
     37        1          -0.000004237    0.000002118    0.000006342
     38        1           0.000000951   -0.000004765    0.000014795
     39        1           0.000036828    0.000030170    0.000006613
     40        1          -0.000002471   -0.000017474    0.000037674
     41        1          -0.000039132   -0.000002004   -0.000010261
     42        1          -0.000000581   -0.000001268   -0.000011189
     43        1          -0.000062844   -0.000018255   -0.000018683
     44        8           0.000213789    0.000077789    0.000305137
     45        1           0.000021913    0.000036534    0.000068697
     46        1          -0.000408021   -0.000033944   -0.000372336
     47        6          -0.000048723   -0.000061154    0.000039526
     48        8           0.000055164    0.000101737    0.000148700
     49        7          -0.000002637    0.000048436   -0.000068902
     50        6          -0.000031496    0.000040074    0.000114582
     51        6           0.000158425   -0.000240536    0.000081486
     52        8          -0.000127137    0.000059202    0.000056969
     53        7          -0.000009879    0.000171698   -0.000062739
     54        1           0.000044684    0.000012936   -0.000040751
     55        1           0.000033105    0.000031123   -0.000073392
     56        1          -0.000003057    0.000007138    0.000038710
     57        1          -0.000046212   -0.000009404   -0.000004936
     58        6           0.000093261   -0.000192908    0.000081274
     59        1          -0.000067267   -0.000004241   -0.000024270
     60        1          -0.000008835    0.000062608    0.000007297
     61        1          -0.000063748    0.000080959    0.000008140
     62        6          -0.000001165    0.000018017   -0.000025689
     63        1           0.000003247    0.000006427    0.000000451
     64        1           0.000014114    0.000001612    0.000002368
     65        1           0.000004396   -0.000001076   -0.000001532
     66       30           0.000048967   -0.000297949   -0.000521289
     67        6           0.000055513   -0.000139148   -0.000007835
     68        1          -0.000015208    0.000112970   -0.000000267
     69        1          -0.000002039   -0.000002861    0.000003239
     70        6           0.000191673    0.000182191   -0.000112881
     71        1          -0.000122434   -0.000124093    0.000059261
     72        1          -0.000063231   -0.000058220    0.000093318
     73        8           0.000039607    0.000311061    0.000169488
     74        6          -0.000066173   -0.000085673   -0.000110326
     75        7          -0.000075712   -0.000158169   -0.000109887
     76        1           0.000034409    0.000027311    0.000001846
     77        1           0.000102986    0.000112557    0.000096016
     78        6          -0.000051385    0.000135043   -0.000005440
     79        1           0.000030313   -0.000058629    0.000006614
     80        1          -0.000041067   -0.000026020   -0.000009441
     81        1           0.000015393   -0.000032368    0.000083373
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000521289 RMS     0.000088611

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000356642 RMS     0.000050074
 Search for a local minimum.
 Step number  39 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39
 DE= -3.10D-05 DEPred=-1.57D-05 R= 1.98D+00
 TightC=F SS=  1.41D+00  RLast= 9.23D-02 DXNew= 2.1213D+00 2.7687D-01
 Trust test= 1.98D+00 RLast= 9.23D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1
 ITU=  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00095   0.00168   0.00192   0.00229   0.00230
     Eigenvalues ---    0.00231   0.00242   0.00264   0.00295   0.00374
     Eigenvalues ---    0.00427   0.00497   0.00547   0.00559   0.00657
     Eigenvalues ---    0.00760   0.00932   0.00943   0.01036   0.01052
     Eigenvalues ---    0.01232   0.01326   0.01370   0.01402   0.01497
     Eigenvalues ---    0.01530   0.01632   0.01762   0.01810   0.01865
     Eigenvalues ---    0.01891   0.01954   0.01997   0.02074   0.02142
     Eigenvalues ---    0.02201   0.02232   0.02248   0.02383   0.02410
     Eigenvalues ---    0.02630   0.02738   0.02905   0.03150   0.03385
     Eigenvalues ---    0.03407   0.03479   0.03515   0.03798   0.03885
     Eigenvalues ---    0.04028   0.04088   0.04149   0.04610   0.04725
     Eigenvalues ---    0.04875   0.05153   0.05162   0.05383   0.05399
     Eigenvalues ---    0.05407   0.05421   0.05432   0.05467   0.05486
     Eigenvalues ---    0.05495   0.05525   0.05528   0.05705   0.06008
     Eigenvalues ---    0.06080   0.06738   0.06903   0.07109   0.07339
     Eigenvalues ---    0.07487   0.07504   0.07577   0.07739   0.08326
     Eigenvalues ---    0.08383   0.08569   0.08717   0.09276   0.09367
     Eigenvalues ---    0.09407   0.09479   0.09612   0.09682   0.09947
     Eigenvalues ---    0.10156   0.10434   0.10806   0.12133   0.12206
     Eigenvalues ---    0.12513   0.12790   0.12842   0.12888   0.13231
     Eigenvalues ---    0.13276   0.13898   0.14088   0.14610   0.14844
     Eigenvalues ---    0.15660   0.15807   0.15870   0.15946   0.15956
     Eigenvalues ---    0.15982   0.15989   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16006   0.16009   0.16010   0.16017
     Eigenvalues ---    0.16035   0.16040   0.16080   0.16144   0.16164
     Eigenvalues ---    0.16194   0.16262   0.16604   0.17240   0.18862
     Eigenvalues ---    0.20299   0.21172   0.21271   0.21688   0.21932
     Eigenvalues ---    0.22025   0.22272   0.22461   0.22609   0.22890
     Eigenvalues ---    0.23012   0.23205   0.23523   0.23627   0.24211
     Eigenvalues ---    0.24769   0.24852   0.25030   0.25178   0.26162
     Eigenvalues ---    0.27771   0.27867   0.28028   0.28217   0.28260
     Eigenvalues ---    0.28459   0.28556   0.29474   0.29625   0.30214
     Eigenvalues ---    0.30743   0.31583   0.31783   0.32439   0.33584
     Eigenvalues ---    0.33631   0.33654   0.33672   0.33730   0.33755
     Eigenvalues ---    0.33768   0.33793   0.33858   0.33970   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34049   0.34067   0.34093
     Eigenvalues ---    0.34104   0.34118   0.34165   0.34171   0.34259
     Eigenvalues ---    0.34287   0.34299   0.34302   0.34358   0.34719
     Eigenvalues ---    0.35139   0.35673   0.36292   0.36304   0.36325
     Eigenvalues ---    0.36346   0.36951   0.37142   0.37232   0.37244
     Eigenvalues ---    0.37304   0.37346   0.37864   0.39269   0.39506
     Eigenvalues ---    0.40293   0.42416   0.42667   0.45162   0.45226
     Eigenvalues ---    0.45473   0.45580   0.45605   0.45622   0.47964
     Eigenvalues ---    0.48185   0.48741   0.49035   0.49210   0.49844
     Eigenvalues ---    0.51693   0.54902   0.55422   0.56297   0.56556
     Eigenvalues ---    0.71502   0.72903   0.74969   0.792191000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-3.17519505D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02169    0.46893   -0.75748    0.08736    0.17951
 Iteration  1 RMS(Cart)=  0.00729705 RMS(Int)=  0.00002203
 Iteration  2 RMS(Cart)=  0.00004459 RMS(Int)=  0.00001779
 Iteration  3 RMS(Cart)=  0.00000039 RMS(Int)=  0.00001779
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00011   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00004   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00009   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00003   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00003   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00003   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00003   0.00000   0.00000   0.00000  -2.60749
    R1        2.91639   0.00007  -0.00008   0.00012   0.00002   2.91642
    R2        2.07465  -0.00002   0.00001  -0.00005  -0.00003   2.07462
    R3        2.07962   0.00000  -0.00002   0.00002  -0.00002   2.07960
    R4        2.07425  -0.00001   0.00005  -0.00004   0.00002   2.07427
    R5        2.91618  -0.00002  -0.00008  -0.00001  -0.00010   2.91609
    R6        2.07769  -0.00001   0.00002  -0.00006  -0.00004   2.07765
    R7        2.07255   0.00001  -0.00002   0.00004   0.00002   2.07257
    R8        2.88712   0.00004   0.00014  -0.00012   0.00004   2.88716
    R9        2.07376   0.00002   0.00011   0.00001   0.00011   2.07387
   R10        2.08087   0.00000  -0.00004   0.00001  -0.00003   2.08084
   R11        2.39428  -0.00004   0.00019  -0.00053  -0.00033   2.39396
   R12        2.54172   0.00006  -0.00033   0.00066   0.00031   2.54203
   R13        4.46457   0.00003  -0.00111   0.00867   0.00759   4.47216
   R14        2.32603  -0.00018   0.00230  -0.00768  -0.00539   2.32064
   R15        2.91699  -0.00006  -0.00002  -0.00018  -0.00023   2.91677
   R16        2.07138   0.00000   0.00004  -0.00002   0.00004   2.07143
   R17        2.07043   0.00001  -0.00002   0.00003   0.00000   2.07043
   R18        2.07316   0.00000  -0.00002   0.00000  -0.00001   2.07315
   R19        2.84481  -0.00008   0.00011  -0.00020  -0.00008   2.84473
   R20        2.07929   0.00002   0.00003   0.00002   0.00005   2.07933
   R21        2.07992   0.00002   0.00000   0.00006   0.00006   2.07998
   R22        2.61832  -0.00011   0.00004  -0.00017  -0.00009   2.61823
   R23        2.65781   0.00003  -0.00004   0.00004  -0.00002   2.65779
   R24        2.65337   0.00002   0.00024   0.00006   0.00032   2.65370
   R25        2.03468   0.00001  -0.00002   0.00004   0.00002   2.03471
   R26        2.59397   0.00002  -0.00002  -0.00001  -0.00006   2.59391
   R27        1.91282   0.00000  -0.00001   0.00000  -0.00001   1.91281
   R28        2.53160  -0.00002  -0.00006  -0.00003  -0.00009   2.53151
   R29        2.03648   0.00000   0.00003   0.00001   0.00004   2.03652
   R30        3.95966   0.00003   0.00063  -0.00039   0.00026   3.95991
   R31        2.91583   0.00003  -0.00001   0.00002   0.00001   2.91584
   R32        2.07297   0.00000   0.00003  -0.00001   0.00003   2.07299
   R33        2.07239   0.00000   0.00000  -0.00001  -0.00001   2.07238
   R34        2.07025   0.00000   0.00001   0.00000   0.00001   2.07025
   R35        2.84524   0.00005   0.00001   0.00004   0.00005   2.84529
   R36        2.07972  -0.00001   0.00001  -0.00002  -0.00001   2.07971
   R37        2.07972   0.00000  -0.00001   0.00002   0.00001   2.07974
   R38        2.61983  -0.00002   0.00002  -0.00008  -0.00006   2.61978
   R39        2.65536   0.00008   0.00000   0.00007   0.00007   2.65542
   R40        2.65129   0.00006  -0.00004   0.00011   0.00006   2.65136
   R41        2.03516   0.00001   0.00004   0.00000   0.00005   2.03520
   R42        2.59883  -0.00001  -0.00007  -0.00003  -0.00010   2.59873
   R43        1.91262   0.00001   0.00000   0.00000   0.00001   1.91263
   R44        2.52792   0.00001   0.00014   0.00002   0.00016   2.52808
   R45        2.03614   0.00000  -0.00009   0.00005  -0.00004   2.03609
   R46        4.00786  -0.00007   0.00114  -0.00066   0.00048   4.00834
   R47        1.85596   0.00001   0.00011  -0.00007   0.00005   1.85600
   R48        2.26481   0.00036  -0.00042   0.00613   0.00569   2.27050
   R49        3.79433   0.00009   0.00058  -0.00093  -0.00034   3.79399
   R50        2.39927   0.00004  -0.00010   0.00006  -0.00007   2.39920
   R51        2.57797   0.00005   0.00030  -0.00007   0.00023   2.57819
   R52        2.86542   0.00001   0.00000   0.00010   0.00010   2.86552
   R53        4.17787   0.00022   0.00114   0.00115   0.00228   4.18015
   R54        2.76824  -0.00006  -0.00009  -0.00023  -0.00030   2.76794
   R55        1.91488   0.00000   0.00000   0.00000   0.00000   1.91488
   R56        2.90068  -0.00002   0.00014   0.00003   0.00016   2.90084
   R57        2.07721  -0.00005  -0.00005  -0.00001  -0.00007   2.07714
   R58        2.07049  -0.00001   0.00004   0.00001   0.00004   2.07053
   R59        2.41309  -0.00004   0.00002  -0.00030  -0.00028   2.41281
   R60        2.55354   0.00014   0.00000   0.00032   0.00033   2.55386
   R61        5.22583  -0.00007  -0.00272   0.01556   0.01287   5.23870
   R62        1.91644   0.00001  -0.00005   0.00003  -0.00001   1.91643
   R63        2.78966  -0.00003  -0.00017  -0.00003  -0.00020   2.78945
   R64        2.06656   0.00004  -0.00001   0.00008   0.00007   2.06663
   R65        2.06884  -0.00002   0.00016  -0.00010   0.00005   2.06889
   R66        2.07299  -0.00002  -0.00002  -0.00011  -0.00013   2.07286
   R67        2.07172   0.00000   0.00001  -0.00001   0.00000   2.07172
   R68        2.06870   0.00000   0.00000   0.00002   0.00002   2.06872
   R69        2.06865   0.00000   0.00001   0.00000   0.00001   2.06865
   R70        4.04971  -0.00021  -0.00136  -0.00186  -0.00322   4.04649
   R71        2.08138   0.00011   0.00034   0.00004   0.00038   2.08176
   R72        2.07506   0.00000   0.00009  -0.00004   0.00005   2.07511
   R73        2.92243  -0.00007   0.00017  -0.00018  -0.00001   2.92242
   R74        2.91820  -0.00008   0.00015  -0.00011   0.00003   2.91823
   R75        2.07881   0.00010   0.00005   0.00006   0.00011   2.07892
   R76        2.07039   0.00007  -0.00002   0.00008   0.00006   2.07045
   R77        2.87889  -0.00004   0.00018  -0.00013   0.00005   2.87894
   R78        2.41219  -0.00002   0.00003   0.00003   0.00006   2.41225
   R79        2.55995   0.00000  -0.00003   0.00002  -0.00001   2.55993
   R80        1.90994  -0.00001   0.00015  -0.00004   0.00011   1.91005
   R81        1.93712   0.00018   0.00046   0.00003   0.00049   1.93761
   R82        2.07444   0.00006   0.00021   0.00000   0.00021   2.07465
   R83        2.07281   0.00001   0.00012  -0.00004   0.00008   2.07289
   R84        2.07489   0.00002   0.00001   0.00001   0.00002   2.07491
    A1        1.92949  -0.00005  -0.00007  -0.00015  -0.00022   1.92927
    A2        1.93958  -0.00001   0.00003  -0.00005  -0.00001   1.93957
    A3        1.93727   0.00002   0.00000   0.00015   0.00016   1.93742
    A4        1.89631   0.00002   0.00024  -0.00006   0.00017   1.89648
    A5        1.88138   0.00002  -0.00006   0.00004  -0.00004   1.88134
    A6        1.87784   0.00000  -0.00014   0.00009  -0.00005   1.87779
    A7        1.97441  -0.00003   0.00001  -0.00008  -0.00007   1.97434
    A8        1.91167   0.00001   0.00005  -0.00016  -0.00013   1.91154
    A9        1.90696   0.00000  -0.00010   0.00009   0.00000   1.90696
   A10        1.89905   0.00002   0.00006  -0.00004   0.00003   1.89907
   A11        1.89429   0.00003  -0.00001   0.00029   0.00028   1.89457
   A12        1.87482  -0.00001  -0.00001  -0.00010  -0.00011   1.87472
   A13        1.97930   0.00003   0.00035   0.00010   0.00050   1.97980
   A14        1.94479   0.00002  -0.00012   0.00020   0.00007   1.94485
   A15        1.91238   0.00003   0.00008   0.00032   0.00039   1.91278
   A16        1.89439  -0.00004  -0.00011  -0.00014  -0.00026   1.89413
   A17        1.86627  -0.00002   0.00002  -0.00028  -0.00029   1.86598
   A18        1.86143  -0.00002  -0.00025  -0.00025  -0.00049   1.86094
   A19        2.13502   0.00006  -0.00010   0.00069   0.00064   2.13566
   A20        2.01350  -0.00005   0.00011  -0.00053  -0.00046   2.01304
   A21        2.13456   0.00000  -0.00002  -0.00015  -0.00019   2.13437
   A22        1.76899   0.00009   0.00081  -0.00126  -0.00045   1.76854
   A23        1.89474  -0.00007  -0.00101   0.00148   0.00048   1.89522
   A24        1.93886   0.00002  -0.00007   0.00022   0.00015   1.93901
   A25        1.92295  -0.00001  -0.00007  -0.00010  -0.00015   1.92280
   A26        1.94087   0.00000   0.00002  -0.00003   0.00000   1.94087
   A27        1.88850  -0.00001  -0.00008  -0.00007  -0.00016   1.88834
   A28        1.89017  -0.00001   0.00007  -0.00005   0.00000   1.89016
   A29        1.88063   0.00001   0.00013   0.00002   0.00015   1.88078
   A30        1.96487  -0.00006   0.00022  -0.00014   0.00012   1.96499
   A31        1.90459   0.00003  -0.00018   0.00019   0.00001   1.90460
   A32        1.90822   0.00002   0.00005   0.00005   0.00008   1.90830
   A33        1.90829   0.00000  -0.00013  -0.00008  -0.00022   1.90807
   A34        1.91626   0.00002   0.00005  -0.00003   0.00001   1.91627
   A35        1.85854  -0.00001  -0.00004   0.00002  -0.00001   1.85853
   A36        2.30756   0.00000   0.00004   0.00013   0.00023   2.30779
   A37        2.14638  -0.00002  -0.00007  -0.00022  -0.00035   2.14604
   A38        1.82916   0.00002   0.00001   0.00009   0.00010   1.82926
   A39        1.91324   0.00000  -0.00002  -0.00009  -0.00012   1.91312
   A40        2.26162   0.00002   0.00043   0.00000   0.00043   2.26206
   A41        2.10799  -0.00001  -0.00039   0.00008  -0.00030   2.10769
   A42        1.90124  -0.00001   0.00000  -0.00002  -0.00002   1.90122
   A43        2.18860   0.00000   0.00008  -0.00002   0.00006   2.18866
   A44        2.19311   0.00001  -0.00009   0.00004  -0.00004   2.19307
   A45        1.91322  -0.00004   0.00011  -0.00007   0.00006   1.91328
   A46        2.18102   0.00000  -0.00018  -0.00009  -0.00028   2.18074
   A47        2.18868   0.00004   0.00006   0.00014   0.00020   2.18888
   A48        1.86789   0.00002  -0.00010   0.00009  -0.00003   1.86786
   A49        2.13831   0.00001  -0.00142   0.00021  -0.00113   2.13718
   A50        2.25734  -0.00004   0.00227  -0.00024   0.00194   2.25928
   A51        1.94168   0.00000   0.00013  -0.00005   0.00009   1.94177
   A52        1.94068   0.00000  -0.00006   0.00002  -0.00005   1.94063
   A53        1.92320   0.00002   0.00006   0.00002   0.00007   1.92328
   A54        1.89068   0.00000  -0.00004  -0.00004  -0.00008   1.89060
   A55        1.88138  -0.00001  -0.00013  -0.00008  -0.00021   1.88116
   A56        1.88418   0.00000   0.00003   0.00014   0.00018   1.88435
   A57        1.96972   0.00003   0.00015   0.00002   0.00017   1.96989
   A58        1.90421   0.00000  -0.00002   0.00016   0.00014   1.90435
   A59        1.90625  -0.00002  -0.00002  -0.00013  -0.00015   1.90611
   A60        1.90919  -0.00001  -0.00013   0.00007  -0.00006   1.90913
   A61        1.91431  -0.00001   0.00005  -0.00013  -0.00009   1.91422
   A62        1.85671   0.00000  -0.00004   0.00002  -0.00002   1.85668
   A63        2.31198   0.00008   0.00040   0.00017   0.00057   2.31255
   A64        2.14427  -0.00005  -0.00034  -0.00010  -0.00044   2.14383
   A65        1.82690  -0.00003  -0.00006  -0.00006  -0.00012   1.82678
   A66        1.91694   0.00003   0.00008   0.00007   0.00015   1.91709
   A67        2.24817   0.00000  -0.00009  -0.00001  -0.00010   2.24807
   A68        2.11799  -0.00004   0.00001  -0.00004  -0.00004   2.11795
   A69        1.90043   0.00001   0.00005   0.00006   0.00011   1.90053
   A70        2.18984  -0.00001   0.00000  -0.00004  -0.00005   2.18979
   A71        2.19277   0.00000  -0.00005  -0.00002  -0.00007   2.19270
   A72        1.91501   0.00001   0.00000  -0.00001  -0.00001   1.91501
   A73        2.18595   0.00003   0.00001   0.00026   0.00027   2.18622
   A74        2.18190  -0.00004  -0.00001  -0.00024  -0.00025   2.18165
   A75        1.86550  -0.00003  -0.00008  -0.00005  -0.00013   1.86537
   A76        2.14757   0.00005   0.00118  -0.00019   0.00099   2.14855
   A77        2.26596  -0.00002  -0.00098   0.00034  -0.00064   2.26532
   A78        1.76810   0.00005   0.00018   0.00006   0.00019   1.76829
   A79        2.02760   0.00006  -0.00066  -0.00105  -0.00169   2.02592
   A80        2.08594  -0.00017  -0.00299   0.00030  -0.00268   2.08326
   A81        1.99960  -0.00009  -0.00058  -0.00193  -0.00253   1.99707
   A82        2.13107   0.00003   0.00032   0.00015   0.00048   2.13155
   A83        2.10740   0.00004  -0.00002  -0.00001  -0.00003   2.10737
   A84        2.04457  -0.00007  -0.00030  -0.00013  -0.00044   2.04413
   A85        2.39842  -0.00003  -0.00142   0.00029  -0.00112   2.39730
   A86        2.15165  -0.00007   0.00045  -0.00002   0.00049   2.15215
   A87        2.06514   0.00004  -0.00031  -0.00003  -0.00036   2.06477
   A88        2.06516   0.00004  -0.00021   0.00003  -0.00021   2.06496
   A89        1.99582   0.00004   0.00034   0.00021   0.00057   1.99639
   A90        1.90652  -0.00004  -0.00001  -0.00013  -0.00011   1.90640
   A91        1.89881   0.00001  -0.00014   0.00001  -0.00016   1.89865
   A92        1.81103  -0.00002   0.00022  -0.00023  -0.00002   1.81101
   A93        1.94259  -0.00004  -0.00039  -0.00031  -0.00069   1.94189
   A94        1.90597   0.00004  -0.00001   0.00046   0.00045   1.90642
   A95        2.10897   0.00006   0.00036   0.00058   0.00095   2.10993
   A96        2.01960  -0.00009   0.00009  -0.00069  -0.00061   2.01899
   A97        2.15249   0.00002  -0.00046   0.00016  -0.00030   2.15219
   A98        1.91852   0.00000   0.00077  -0.00402  -0.00323   1.91528
   A99        2.06285   0.00004   0.00011   0.00006   0.00017   2.06302
   A100       2.15718  -0.00002  -0.00046  -0.00001  -0.00047   2.15671
   A101       2.04673  -0.00003   0.00039  -0.00018   0.00021   2.04694
   A102       1.89834   0.00004   0.00001  -0.00007  -0.00006   1.89828
   A103       1.91175   0.00000   0.00037   0.00003   0.00040   1.91216
   A104       1.91104   0.00003  -0.00003   0.00052   0.00048   1.91152
   A105       1.89679  -0.00003  -0.00035  -0.00005  -0.00039   1.89640
   A106       1.91890  -0.00008  -0.00067  -0.00049  -0.00115   1.91775
   A107       1.92672   0.00004   0.00066   0.00004   0.00070   1.92742
   A108       1.90228   0.00000  -0.00007  -0.00004  -0.00011   1.90217
   A109       1.90519   0.00002   0.00006   0.00009   0.00014   1.90534
   A110       1.97727   0.00000   0.00006   0.00001   0.00008   1.97734
   A111       1.87424  -0.00001   0.00002  -0.00001   0.00001   1.87425
   A112       1.89463  -0.00001  -0.00007   0.00001  -0.00006   1.89457
   A113       1.90747  -0.00001  -0.00001  -0.00006  -0.00007   1.90740
   A114       1.82662  -0.00008  -0.00028  -0.00003  -0.00034   1.82629
   A115       1.73646   0.00006   0.00117   0.00213   0.00336   1.73981
   A116       1.61509   0.00002  -0.00024   0.00086   0.00059   1.61568
   A117       1.64217  -0.00002  -0.00172   0.00154  -0.00016   1.64200
   A118       1.50431   0.00000  -0.00020  -0.00066  -0.00083   1.50348
   A119       1.40946   0.00017  -0.00068  -0.00082  -0.00150   1.40796
   A120       1.50357   0.00009   0.00060   0.00033   0.00094   1.50451
   A121       1.65205  -0.00003  -0.00040  -0.00047  -0.00083   1.65122
   A122       1.31629  -0.00015  -0.00036  -0.00131  -0.00169   1.31460
   A123       1.57695  -0.00006   0.00055  -0.00048   0.00012   1.57707
   A124       1.43059  -0.00001   0.00149  -0.00138   0.00014   1.43073
   A125       1.60597   0.00001   0.00034  -0.00112  -0.00078   1.60519
   A126       1.83629   0.00000   0.00009   0.00003   0.00012   1.83641
   A127       1.93308  -0.00002  -0.00035  -0.00011  -0.00046   1.93262
   A128       1.92273   0.00005  -0.00003   0.00006   0.00003   1.92276
   A129       1.87675   0.00004  -0.00024   0.00016  -0.00008   1.87667
   A130       1.90409   0.00002   0.00011   0.00012   0.00023   1.90432
   A131       1.98418  -0.00008   0.00041  -0.00024   0.00017   1.98435
   A132       1.92030   0.00003  -0.00039   0.00017  -0.00022   1.92008
   A133       1.92114   0.00007   0.00026   0.00012   0.00038   1.92152
   A134       2.04304  -0.00013   0.00022  -0.00020   0.00002   2.04306
   A135       1.85996  -0.00009  -0.00025  -0.00045  -0.00070   1.85926
   A136       1.84956   0.00009   0.00035   0.00024   0.00059   1.85016
   A137       1.86009   0.00002  -0.00023   0.00008  -0.00015   1.85994
   A138       2.37644   0.00030  -0.00026   0.00084   0.00058   2.37702
   A139       2.08754  -0.00007  -0.00047   0.00019  -0.00028   2.08726
   A140       2.07789   0.00011   0.00048   0.00010   0.00058   2.07847
   A141       2.11739  -0.00004  -0.00001  -0.00029  -0.00030   2.11710
   A142       2.09638   0.00006   0.00046   0.00002   0.00047   2.09685
   A143       2.09345  -0.00004   0.00031   0.00022   0.00052   2.09397
   A144       2.07672  -0.00002  -0.00019  -0.00052  -0.00072   2.07600
   A145       1.93100   0.00003   0.00028  -0.00007   0.00021   1.93121
   A146       1.93524  -0.00003  -0.00017   0.00003  -0.00014   1.93510
   A147       1.94966  -0.00002  -0.00030   0.00007  -0.00023   1.94943
   A148       1.88043  -0.00001  -0.00014  -0.00006  -0.00019   1.88024
   A149       1.88219  -0.00003   0.00011  -0.00015  -0.00003   1.88215
   A150       1.88278   0.00006   0.00022   0.00018   0.00040   1.88318
   A151       2.98716   0.00003   0.00034   0.00111   0.00150   2.98867
   A152       3.23608   0.00009  -0.00097  -0.00084  -0.00184   3.23424
   A153       3.56308  -0.00002   0.00089   0.00211   0.00302   3.56610
   A154       3.25726   0.00000  -0.00197   0.00240   0.00042   3.25768
   A155       3.13532   0.00001   0.00007   0.00100   0.00110   3.13642
   A156       3.24457  -0.00001  -0.00129   0.00054  -0.00075   3.24382
   A157       3.17432  -0.00003  -0.00060  -0.00066  -0.00125   3.17306
   A158       3.24971  -0.00009   0.00011  -0.00027  -0.00019   3.24951
    D1        1.07053  -0.00001  -0.00050  -0.00077  -0.00126   1.06927
    D2       -3.09098   0.00000  -0.00038  -0.00099  -0.00137  -3.09234
    D3       -1.04171  -0.00002  -0.00043  -0.00115  -0.00157  -1.04328
    D4       -1.03666   0.00001  -0.00078  -0.00055  -0.00132  -1.03798
    D5        1.08501   0.00001  -0.00066  -0.00077  -0.00143   1.08359
    D6        3.13428   0.00000  -0.00071  -0.00093  -0.00163   3.13265
    D7       -3.12576   0.00000  -0.00063  -0.00072  -0.00136  -3.12711
    D8       -1.00408   0.00000  -0.00050  -0.00094  -0.00146  -1.00554
    D9        1.04519  -0.00001  -0.00055  -0.00110  -0.00167   1.04352
   D10       -1.18420   0.00000  -0.00196  -0.00330  -0.00528  -1.18949
   D11        0.95952  -0.00001  -0.00194  -0.00325  -0.00520   0.95432
   D12        3.01536  -0.00001  -0.00227  -0.00323  -0.00552   3.00984
   D13        2.97022   0.00001  -0.00207  -0.00301  -0.00509   2.96513
   D14       -1.16925  -0.00001  -0.00205  -0.00297  -0.00501  -1.17426
   D15        0.88659  -0.00001  -0.00238  -0.00294  -0.00533   0.88126
   D16        0.93519   0.00000  -0.00209  -0.00303  -0.00513   0.93006
   D17        3.07891  -0.00002  -0.00207  -0.00298  -0.00505   3.07386
   D18       -1.14844  -0.00002  -0.00240  -0.00296  -0.00537  -1.15380
   D19       -0.50385  -0.00001   0.00300   0.00116   0.00414  -0.49971
   D20        2.65253   0.00003   0.00423   0.00095   0.00518   2.65772
   D21       -2.67515  -0.00002   0.00299   0.00093   0.00390  -2.67124
   D22        0.48124   0.00002   0.00422   0.00072   0.00494   0.48618
   D23        1.60598   0.00004   0.00333   0.00143   0.00475   1.61072
   D24       -1.52082   0.00007   0.00456   0.00122   0.00578  -1.51504
   D25       -3.09095   0.00000   0.00164   0.00157   0.00327  -3.08768
   D26        0.03483  -0.00004   0.00032   0.00179   0.00216   0.03699
   D27       -3.14044   0.00002  -0.00097   0.00044  -0.00053  -3.14097
   D28        0.01594   0.00006   0.00027   0.00022   0.00050   0.01644
   D29       -0.16205   0.00002  -0.00172  -0.00506  -0.00679  -0.16885
   D30       -0.13429  -0.00004  -0.00148  -0.00373  -0.00521  -0.13950
   D31        2.07528   0.00000  -0.00406  -0.00440  -0.00847   2.06681
   D32       -1.03598   0.00000  -0.00020  -0.00016  -0.00035  -1.03633
   D33        1.08607  -0.00002  -0.00034  -0.00021  -0.00054   1.08553
   D34        3.11245   0.00000  -0.00046  -0.00005  -0.00051   3.11194
   D35       -3.12854   0.00001  -0.00001  -0.00014  -0.00016  -3.12869
   D36       -1.00649  -0.00001  -0.00015  -0.00020  -0.00035  -1.00683
   D37        1.01989   0.00001  -0.00027  -0.00004  -0.00031   1.01958
   D38        1.07064   0.00000  -0.00015  -0.00009  -0.00025   1.07039
   D39       -3.09050  -0.00001  -0.00029  -0.00014  -0.00044  -3.09094
   D40       -1.06412   0.00001  -0.00041   0.00002  -0.00041  -1.06453
   D41       -0.16638   0.00005   0.00545   0.00337   0.00883  -0.15754
   D42        2.95952   0.00004   0.00412   0.00316   0.00729   2.96680
   D43       -2.28632   0.00005   0.00562   0.00327   0.00889  -2.27743
   D44        0.83957   0.00004   0.00429   0.00306   0.00735   0.84692
   D45        1.96384   0.00005   0.00571   0.00331   0.00903   1.97287
   D46       -1.19345   0.00004   0.00438   0.00310   0.00748  -1.18597
   D47        3.12229  -0.00002  -0.00129   0.00009  -0.00119   3.12110
   D48        0.00880  -0.00001  -0.00232   0.00031  -0.00200   0.00681
   D49       -0.00568  -0.00001  -0.00013   0.00027   0.00015  -0.00552
   D50       -3.11917   0.00000  -0.00116   0.00050  -0.00065  -3.11982
   D51       -3.12268   0.00002   0.00116  -0.00009   0.00106  -3.12162
   D52       -0.00303   0.00002   0.00042   0.00023   0.00065  -0.00238
   D53        0.00688   0.00001   0.00014  -0.00025  -0.00012   0.00676
   D54        3.12654   0.00001  -0.00060   0.00007  -0.00053   3.12601
   D55        0.00243   0.00001   0.00008  -0.00020  -0.00013   0.00230
   D56       -2.94550   0.00003  -0.00379  -0.00047  -0.00422  -2.94972
   D57        3.11881   0.00000   0.00102  -0.00041   0.00060   3.11941
   D58        0.17089   0.00002  -0.00285  -0.00067  -0.00349   0.16740
   D59       -0.00569   0.00000  -0.00010   0.00013   0.00004  -0.00565
   D60        3.11240  -0.00001  -0.00056  -0.00035  -0.00089   3.11151
   D61       -3.12527   0.00000   0.00064  -0.00018   0.00045  -3.12482
   D62       -0.00718  -0.00001   0.00018  -0.00066  -0.00048  -0.00766
   D63        0.00203  -0.00001   0.00001   0.00004   0.00006   0.00208
   D64        2.93222  -0.00001   0.00359   0.00040   0.00404   2.93626
   D65       -3.11594   0.00000   0.00049   0.00052   0.00100  -3.11494
   D66       -0.18574   0.00000   0.00406   0.00089   0.00499  -0.18075
   D67       -1.93648  -0.00003   0.00056  -0.00174  -0.00117  -1.93765
   D68        1.17239  -0.00001   0.00116  -0.00108   0.00008   1.17248
   D69        2.83309  -0.00003   0.00083  -0.00128  -0.00045   2.83264
   D70       -0.41661   0.00005   0.00072  -0.00100  -0.00026  -0.41687
   D71        1.44535  -0.00002  -0.00376  -0.00213  -0.00589   1.43946
   D72       -1.72896   0.00000  -0.00317  -0.00147  -0.00464  -1.73360
   D73       -0.06827  -0.00003  -0.00349  -0.00167  -0.00517  -0.07344
   D74        2.96521   0.00006  -0.00360  -0.00139  -0.00498   2.96023
   D75       -1.06122   0.00001  -0.00029   0.00017  -0.00012  -1.06134
   D76        3.09581   0.00000  -0.00021  -0.00004  -0.00025   3.09556
   D77        1.07294   0.00000  -0.00014  -0.00008  -0.00022   1.07272
   D78        1.04784   0.00000  -0.00029   0.00010  -0.00019   1.04765
   D79       -1.07831  -0.00001  -0.00021  -0.00012  -0.00033  -1.07864
   D80       -3.10118  -0.00001  -0.00014  -0.00015  -0.00030  -3.10148
   D81        3.13633   0.00001  -0.00025   0.00030   0.00004   3.13638
   D82        1.01018   0.00000  -0.00017   0.00008  -0.00009   1.01009
   D83       -1.01269   0.00000  -0.00010   0.00004  -0.00006  -1.01275
   D84        0.06370   0.00003   0.00404   0.00620   0.01025   0.07395
   D85       -3.06716   0.00001   0.00377   0.00538   0.00916  -3.05801
   D86        2.18705   0.00005   0.00403   0.00647   0.01050   2.19754
   D87       -0.94382   0.00003   0.00376   0.00564   0.00940  -0.93442
   D88       -2.06593   0.00004   0.00393   0.00646   0.01038  -2.05555
   D89        1.08639   0.00002   0.00366   0.00563   0.00929   1.09568
   D90       -3.12994  -0.00005   0.00007  -0.00194  -0.00187  -3.13181
   D91       -0.00284  -0.00001   0.00021  -0.00101  -0.00079  -0.00364
   D92        0.00234  -0.00004   0.00030  -0.00122  -0.00092   0.00142
   D93        3.12944   0.00000   0.00045  -0.00029   0.00015   3.12959
   D94        3.13020   0.00002  -0.00032   0.00105   0.00073   3.13093
   D95        0.00608   0.00003   0.00030   0.00112   0.00142   0.00750
   D96       -0.00321   0.00000  -0.00053   0.00042  -0.00011  -0.00332
   D97       -3.12733   0.00001   0.00009   0.00049   0.00058  -3.12675
   D98       -0.00061   0.00006   0.00004   0.00159   0.00164   0.00103
   D99        3.05178   0.00007   0.00137   0.00257   0.00394   3.05572
   D100      -3.12897   0.00002  -0.00009   0.00075   0.00066  -3.12832
   D101      -0.07659   0.00003   0.00124   0.00172   0.00296  -0.07363
   D102       0.00300   0.00004   0.00058   0.00057   0.00115   0.00415
   D103      -3.11250   0.00001   0.00077  -0.00007   0.00069  -3.11180
   D104       3.12708   0.00003  -0.00003   0.00049   0.00046   3.12754
   D105       0.01159   0.00000   0.00015  -0.00015   0.00000   0.01159
   D106      -0.00147  -0.00006  -0.00038  -0.00130  -0.00169  -0.00316
   D107      -3.04567  -0.00007  -0.00199  -0.00233  -0.00432  -3.04999
   D108       3.11410  -0.00004  -0.00056  -0.00066  -0.00122   3.11287
   D109       0.06990  -0.00005  -0.00217  -0.00168  -0.00385   0.06605
   D110       0.34329  -0.00003  -0.00390  -0.00192  -0.00580   0.33748
   D111       1.94254   0.00000  -0.00419  -0.00120  -0.00539   1.93715
   D112      -2.90129  -0.00002  -0.00261  -0.00246  -0.00505  -2.90634
   D113      -1.28381  -0.00004  -0.00228  -0.00360  -0.00589  -1.28970
   D114      -2.90954  -0.00002  -0.00215  -0.00074  -0.00287  -2.91241
   D115      -1.31028   0.00000  -0.00244  -0.00001  -0.00246  -1.31274
   D116       0.12907  -0.00001  -0.00086  -0.00128  -0.00212   0.12695
   D117       1.74655  -0.00003  -0.00053  -0.00241  -0.00296   1.74359
   D118       0.14293   0.00000   0.00144   0.00337   0.00478   0.14771
   D119      -2.14610   0.00014   0.00570   0.00366   0.00931  -2.13679
   D120      -0.00168   0.00001  -0.00276   0.00459   0.00179   0.00010
   D121      -1.63117  -0.00001  -0.00259   0.00360   0.00103  -1.63015
   D122      -3.03513   0.00000  -0.00419   0.00507   0.00087  -3.03427
   D123       1.64251  -0.00003  -0.00440   0.00611   0.00170   1.64421
   D124      -2.13018   0.00004   0.00044   0.00525   0.00563  -2.12455
   D125       2.52352   0.00002   0.00061   0.00426   0.00487   2.52838
   D126       1.11956   0.00003  -0.00099   0.00573   0.00471   1.12426
   D127      -0.48598   0.00000  -0.00120   0.00677   0.00554  -0.48044
   D128       0.87284   0.00005  -0.00080   0.00142   0.00067   0.87350
   D129      -2.28726   0.00006  -0.00095   0.00196   0.00105  -2.28620
   D130       0.10034   0.00004   0.00150   0.00028   0.00181   0.10215
   D131      -3.09551   0.00001   0.00020  -0.00014   0.00008  -3.09543
   D132      -3.02338   0.00003   0.00164  -0.00024   0.00143  -3.02195
   D133       0.06395   0.00000   0.00034  -0.00066  -0.00030   0.06365
   D134      -1.12375  -0.00001  -0.00043   0.00033  -0.00009  -1.12385
   D135       0.91844  -0.00001  -0.00041   0.00035  -0.00006   0.91838
   D136       3.04818  -0.00001  -0.00033   0.00034   0.00001   3.04819
   D137       2.00023   0.00000  -0.00056   0.00085   0.00029   2.00052
   D138      -2.24077   0.00000  -0.00054   0.00086   0.00032  -2.24045
   D139      -0.11102   0.00000  -0.00046   0.00086   0.00039  -0.11063
   D140       3.06128  -0.00001  -0.00199  -0.00179  -0.00379   3.05749
   D141       1.23687   0.00007  -0.00171  -0.00170  -0.00339   1.23348
   D142      -1.48107   0.00004  -0.00084   0.00040  -0.00041  -1.48148
   D143      -0.18013  -0.00010  -0.00099  -0.00103  -0.00198  -0.18210
   D144      -0.11356   0.00008   0.00519   0.00020   0.00537  -0.10819
   D145      -1.57185   0.00001  -0.00068  -0.00128  -0.00197  -1.57382
   D146       0.44847  -0.00002  -0.00021  -0.00153  -0.00173   0.44675
   D147       2.52763   0.00002  -0.00031  -0.00104  -0.00134   2.52628
   D148       1.62400   0.00004   0.00062  -0.00086  -0.00024   1.62376
   D149      -2.63886   0.00001   0.00110  -0.00111   0.00001  -2.63885
   D150      -0.55970   0.00004   0.00100  -0.00062   0.00039  -0.55931
   D151       0.71589  -0.00005  -0.00039  -0.00464  -0.00498   0.71090
   D152      -2.49338  -0.00005  -0.00052  -0.00387  -0.00434  -2.49772
   D153      -1.35920  -0.00001  -0.00070  -0.00445  -0.00514  -1.36434
   D154       1.71471   0.00000  -0.00084  -0.00367  -0.00449   1.71022
   D155       2.87630  -0.00003  -0.00062  -0.00472  -0.00532   2.87098
   D156      -0.33297  -0.00003  -0.00076  -0.00394  -0.00467  -0.33764
   D157       0.85464   0.00009  -0.00097   0.00359   0.00271   0.85735
   D158      -2.21397   0.00009  -0.00084   0.00278   0.00202  -2.21195
   D159       0.00379   0.00001   0.00049  -0.00091  -0.00042   0.00337
   D160      -2.93848   0.00007   0.00017  -0.00008   0.00009  -2.93839
   D161       3.07583   0.00001   0.00038  -0.00009   0.00030   3.07612
   D162       0.13356   0.00007   0.00007   0.00073   0.00080   0.13437
   D163      -2.64829   0.00011   0.00214  -0.00092   0.00123  -2.64706
   D164       0.56999   0.00007   0.00110  -0.00115  -0.00005   0.56994
   D165      -1.12252   0.00008   0.00184  -0.00127   0.00056  -1.12196
   D166       2.13800   0.00001   0.00159  -0.00140   0.00022   2.13821
   D167      -2.90398  -0.00004  -0.00710   0.00198  -0.00513  -2.90911
   D168      -0.83315  -0.00005  -0.00730   0.00190  -0.00540  -0.83856
   D169       1.28196   0.00002  -0.00628   0.00230  -0.00398   1.27798
   D170       0.43524   0.00001  -0.00739   0.00277  -0.00462   0.43061
   D171       2.50606   0.00000  -0.00759   0.00269  -0.00490   2.50117
   D172      -1.66201   0.00007  -0.00657   0.00309  -0.00347  -1.66548
   D173       3.10320   0.00005   0.00734   0.00179   0.00916   3.11236
   D174      -1.35708  -0.00002   0.00716   0.00171   0.00889  -1.34819
   D175       1.36586   0.00000   0.00615  -0.00034   0.00579   1.37166
   D176       0.04951   0.00015   0.00650   0.00099   0.00748   0.05699
   D177       1.07838   0.00005  -0.00075   0.00059  -0.00015   1.07823
   D178       3.12302   0.00000  -0.00114   0.00022  -0.00092   3.12211
   D179      -1.03347  -0.00001  -0.00107   0.00028  -0.00078  -1.03425
   D180      -0.91924   0.00004  -0.00053   0.00052  -0.00001  -0.91925
   D181       1.12540  -0.00001  -0.00092   0.00015  -0.00077   1.12463
   D182      -3.03109  -0.00002  -0.00085   0.00021  -0.00064  -3.03173
   D183      -3.02895   0.00004  -0.00076   0.00040  -0.00036  -3.02931
   D184      -0.98431  -0.00001  -0.00115   0.00003  -0.00112  -0.98543
   D185       1.14239  -0.00002  -0.00108   0.00009  -0.00099   1.14140
   D186      -3.06440  -0.00002  -0.00446   0.00212  -0.00233  -3.06674
   D187      -0.97902  -0.00003  -0.00455   0.00202  -0.00253  -0.98155
   D188       1.12170   0.00001  -0.00459   0.00231  -0.00227   1.11943
   D189      -1.05693   0.00001  -0.00431   0.00227  -0.00204  -1.05898
   D190       1.02845   0.00000  -0.00441   0.00217  -0.00224   1.02621
   D191       3.12917   0.00004  -0.00444   0.00246  -0.00198   3.12719
   D192       1.03738   0.00002  -0.00427   0.00240  -0.00187   1.03551
   D193       3.12276   0.00001  -0.00437   0.00231  -0.00206   3.12070
   D194      -1.05970   0.00005  -0.00440   0.00259  -0.00181  -1.06151
   D195      -2.63156   0.00002  -0.00476   0.00300  -0.00176  -2.63332
   D196       0.53861  -0.00001  -0.00479   0.00275  -0.00204   0.53656
   D197       1.50307  -0.00001  -0.00468   0.00272  -0.00196   1.50111
   D198      -1.60995  -0.00004  -0.00471   0.00247  -0.00224  -1.61220
   D199      -0.47342   0.00005  -0.00445   0.00309  -0.00136  -0.47478
   D200       2.69674   0.00001  -0.00448   0.00283  -0.00165   2.69509
   D201      -3.00373   0.00003  -0.00744  -0.00070  -0.00814  -3.01187
   D202       0.10863   0.00007  -0.00740  -0.00044  -0.00783   0.10080
   D203       0.02504   0.00001  -0.00007   0.00106   0.00099   0.02603
   D204       2.96974   0.00003   0.00313  -0.00065   0.00249   2.97222
   D205      -3.08748  -0.00003  -0.00009   0.00080   0.00070  -3.08678
   D206      -0.14278  -0.00001   0.00311  -0.00091   0.00220  -0.14058
         Item               Value     Threshold  Converged?
 Maximum Force            0.000357     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.035856     0.001800     NO 
 RMS     Displacement     0.007297     0.001200     NO 
 Predicted change in Energy=-8.891937D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.603446   -1.275304    0.909556
      2          6           0        6.121492   -0.093643    0.062746
      3          6           0        5.192455    1.137642    0.108231
      4          6           0        3.850813    0.912524   -0.587149
      5          8           0        3.714623    0.103440   -1.552388
      6          8           0        2.827537    1.647468   -0.115677
      7          6           0        2.469531   -4.928916   -1.650288
      8          6           0        1.196743   -4.923090   -2.523400
      9          6           0        0.350046   -3.698076   -2.303007
     10          6           0        0.413862   -2.678014   -1.367579
     11          7           0       -0.743892   -3.366489   -3.122415
     12          6           0       -1.290076   -2.187295   -2.680461
     13          7           0       -0.608083   -1.747143   -1.614758
     14          6           0       -4.533547   -3.408804    2.477913
     15          6           0       -4.846539   -1.917841    2.722669
     16          6           0       -3.931889   -0.995372    1.961432
     17          6           0       -2.925407   -1.227661    1.036802
     18          7           0       -3.966862    0.401949    2.105762
     19          6           0       -3.007116    0.957741    1.292669
     20          7           0       -2.361618   -0.008878    0.630324
     21          1           0        4.628504   -1.617081    0.538165
     22          1           0        5.496847   -0.989031    1.966788
     23          1           0        6.296376   -2.125394    0.864334
     24          1           0        7.119583    0.202130    0.416449
     25          1           0        6.224860   -0.414393   -0.980951
     26          1           0        5.000881    1.457527    1.140393
     27          1           0        5.678062    1.985588   -0.399380
     28          1           0        3.095529   -4.053759   -1.859509
     29          1           0        3.061361   -5.828776   -1.851249
     30          1           0        2.218183   -4.925254   -0.582409
     31          1           0        1.486443   -4.979602   -3.583409
     32          1           0        0.605894   -5.827458   -2.312428
     33          1           0        1.113605   -2.527017   -0.563286
     34          1           0       -1.061808   -3.901288   -3.920852
     35          1           0       -2.125057   -1.683529   -3.139179
     36          1           0       -4.648857   -3.670725    1.418918
     37          1           0       -3.509592   -3.654373    2.784286
     38          1           0       -5.219227   -4.038888    3.054996
     39          1           0       -4.766454   -1.704898    3.799431
     40          1           0       -5.891886   -1.716654    2.443413
     41          1           0       -2.566556   -2.167170    0.651523
     42          1           0       -4.586496    0.913425    2.721257
     43          1           0       -2.788744    2.010175    1.217803
     44          8           0        0.936998    0.978738   -1.474645
     45          1           0        1.439998    0.431948   -2.117016
     46          1           0        1.817945    1.369919   -0.757354
     47          6           0       -2.746378    2.009456   -2.338076
     48          8           0       -2.090280    0.937008   -2.161215
     49          7           0       -2.160898    3.239342   -2.260845
     50          6           0       -0.718893    3.434678   -2.093809
     51          6           0       -0.254875    3.512027   -0.632607
     52          8           0       -0.745291    2.733882    0.252949
     53          7           0        0.744299    4.386516   -0.380958
     54          1           0       -0.186525    2.558993   -2.491238
     55          1           0       -0.416311    4.326069   -2.654501
     56          1           0       -2.747184    4.058358   -2.371663
     57          1           0        1.114567    4.926900   -1.155133
     58          6           0        1.490624    4.428919    0.891879
     59          1           0        2.066257    5.357939    0.931361
     60          1           0        0.786518    4.417312    1.730158
     61          1           0        2.167796    3.567855    0.948603
     62          6           0       -4.225324    1.967557   -2.670241
     63          1           0       -4.358264    1.485311   -3.645770
     64          1           0       -4.743178    1.351981   -1.927741
     65          1           0       -4.689324    2.958412   -2.705446
     66         30           0       -0.684716    0.117855   -0.662385
     67          6           0        1.875326   -0.433449    4.482723
     68          1           0        2.123470    0.626587    4.651003
     69          1           0        2.690665   -0.998608    4.953513
     70          6           0        1.889696   -0.765960    2.972482
     71          1           0        2.895797   -0.599361    2.559858
     72          1           0        1.661246   -1.826364    2.818309
     73          8           0        0.479230   -0.521026    1.017576
     74          6           0        0.934942    0.018155    2.081100
     75          7           0        0.612926    1.289833    2.419097
     76          1           0        1.021014    1.715647    3.239934
     77          1           0        0.095176    1.879787    1.759392
     78          6           0        0.545185   -0.786541    5.183285
     79          1           0        0.328518   -1.858324    5.085162
     80          1           0        0.593001   -0.552045    6.253785
     81          1           0       -0.299485   -0.231905    4.753742
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932454      0.0765514      0.0698184
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4792.2310354546 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33018 LenP2D=  118808.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000268   -0.000367   -0.000742 Ang=   0.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98556362     A.U. after    9 cycles
            NFock=  9  Conv=0.81D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33018 LenP2D=  118808.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000016695    0.000115729   -0.000003579
      3        6          -0.000065867   -0.000066288    0.000022233
      4        6          -0.000081437   -0.000205679    0.000164045
      5        8          -0.000038622    0.000033909   -0.000101742
      6        8           0.000203704    0.000100111    0.000085987
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000007075    0.000005499   -0.000008795
      9        6          -0.000093216   -0.000001604   -0.000091710
     10        6           0.000037853    0.000003735    0.000110327
     11        7           0.000025547   -0.000004890    0.000032811
     12        6           0.000047976    0.000148494   -0.000003005
     13        7          -0.000073751   -0.000139804   -0.000087511
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000018290   -0.000005810   -0.000023670
     16        6          -0.000073487   -0.000044714   -0.000031260
     17        6           0.000151480   -0.000034205    0.000120776
     18        7          -0.000026101    0.000066865   -0.000034903
     19        6           0.000107324   -0.000011941    0.000055845
     20        7          -0.000147711    0.000007673   -0.000004907
     21        1           0.000014514    0.000004549   -0.000008060
     22        1           0.000013019    0.000007589    0.000012315
     23        1           0.000013577    0.000017271    0.000002684
     24        1          -0.000004529   -0.000004644    0.000009148
     25        1           0.000001782    0.000002943   -0.000001757
     26        1           0.000014506    0.000000268   -0.000000472
     27        1           0.000029540    0.000040518   -0.000036608
     28        1          -0.000003348   -0.000016877    0.000006100
     29        1          -0.000014651    0.000004483    0.000005477
     30        1           0.000002970    0.000004884   -0.000004255
     31        1          -0.000036694    0.000028194   -0.000002493
     32        1           0.000016758    0.000006944    0.000043277
     33        1          -0.000007756   -0.000024909   -0.000001904
     34        1           0.000013568   -0.000029638   -0.000019476
     35        1           0.000011983   -0.000018001   -0.000010164
     36        1           0.000001968    0.000002166   -0.000004763
     37        1           0.000002494    0.000001413    0.000004253
     38        1          -0.000000776    0.000001828    0.000008921
     39        1           0.000032878    0.000017300    0.000010213
     40        1          -0.000005879   -0.000010836    0.000033816
     41        1          -0.000035594    0.000007437   -0.000012669
     42        1          -0.000010119   -0.000006591   -0.000021738
     43        1          -0.000020903    0.000020045    0.000020853
     44        8           0.000165488    0.000032414    0.000274642
     45        1           0.000052555    0.000062543    0.000015947
     46        1          -0.000331295    0.000016739   -0.000293358
     47        6           0.000020388    0.000013518   -0.000040056
     48        8          -0.000013164    0.000094748    0.000101683
     49        7           0.000043214   -0.000004854   -0.000008856
     50        6          -0.000072372   -0.000007661    0.000054251
     51        6           0.000103101   -0.000069014    0.000006698
     52        8          -0.000054882   -0.000009593    0.000121946
     53        7           0.000044938    0.000055897    0.000000551
     54        1           0.000022008   -0.000004774   -0.000031250
     55        1           0.000014752    0.000003850   -0.000035673
     56        1          -0.000005072    0.000003287    0.000027425
     57        1          -0.000036747   -0.000008432   -0.000000625
     58        6          -0.000011049   -0.000042025   -0.000037667
     59        1          -0.000025296    0.000026773   -0.000008817
     60        1          -0.000020019   -0.000000334    0.000036908
     61        1          -0.000005851   -0.000000736   -0.000011716
     62        6           0.000006702   -0.000000230   -0.000009889
     63        1           0.000007998    0.000002783    0.000003581
     64        1           0.000001017    0.000002706    0.000002680
     65        1          -0.000001661    0.000000195   -0.000003703
     66       30           0.000051105   -0.000267116   -0.000351687
     67        6           0.000022015   -0.000035911   -0.000003524
     68        1           0.000008155   -0.000011824    0.000008569
     69        1           0.000023036    0.000007302   -0.000003272
     70        6           0.000121535    0.000190334   -0.000081430
     71        1          -0.000069978   -0.000076952    0.000055293
     72        1          -0.000024524   -0.000050659    0.000054435
     73        8           0.000051738    0.000203133    0.000013887
     74        6          -0.000051840   -0.000007981   -0.000032868
     75        7           0.000006513   -0.000048127   -0.000144861
     76        1           0.000035395   -0.000039412    0.000023656
     77        1          -0.000079673    0.000018941    0.000066782
     78        6          -0.000068258    0.000075393   -0.000008340
     79        1           0.000000551    0.000003946    0.000002380
     80        1          -0.000011831    0.000001705    0.000019557
     81        1           0.000018785   -0.000054665    0.000044351
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000351687 RMS     0.000068501

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000350615 RMS     0.000039053
 Search for a local minimum.
 Step number  40 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39   40
 DE= -1.26D-05 DEPred=-8.89D-06 R= 1.42D+00
 TightC=F SS=  1.41D+00  RLast= 5.83D-02 DXNew= 2.1213D+00 1.7487D-01
 Trust test= 1.42D+00 RLast= 5.83D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0
 ITU= -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00084   0.00172   0.00181   0.00208   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00263   0.00294   0.00372
     Eigenvalues ---    0.00421   0.00485   0.00545   0.00558   0.00647
     Eigenvalues ---    0.00678   0.00929   0.00949   0.01039   0.01051
     Eigenvalues ---    0.01266   0.01327   0.01369   0.01401   0.01500
     Eigenvalues ---    0.01541   0.01633   0.01762   0.01807   0.01865
     Eigenvalues ---    0.01897   0.01969   0.01994   0.02088   0.02162
     Eigenvalues ---    0.02220   0.02246   0.02264   0.02380   0.02557
     Eigenvalues ---    0.02650   0.02779   0.02897   0.03142   0.03386
     Eigenvalues ---    0.03410   0.03479   0.03505   0.03809   0.03890
     Eigenvalues ---    0.04047   0.04098   0.04151   0.04610   0.04725
     Eigenvalues ---    0.04874   0.05118   0.05161   0.05383   0.05399
     Eigenvalues ---    0.05408   0.05421   0.05431   0.05460   0.05486
     Eigenvalues ---    0.05497   0.05522   0.05529   0.05708   0.05994
     Eigenvalues ---    0.06374   0.06751   0.06884   0.06908   0.07355
     Eigenvalues ---    0.07492   0.07517   0.07624   0.07734   0.08289
     Eigenvalues ---    0.08336   0.08571   0.08707   0.09194   0.09369
     Eigenvalues ---    0.09408   0.09481   0.09557   0.09667   0.09980
     Eigenvalues ---    0.10146   0.10428   0.10852   0.12140   0.12223
     Eigenvalues ---    0.12526   0.12755   0.12835   0.12889   0.13166
     Eigenvalues ---    0.13295   0.13815   0.14138   0.14665   0.14832
     Eigenvalues ---    0.15657   0.15812   0.15849   0.15944   0.15960
     Eigenvalues ---    0.15985   0.15988   0.15992   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16009   0.16013   0.16019
     Eigenvalues ---    0.16035   0.16041   0.16077   0.16140   0.16153
     Eigenvalues ---    0.16177   0.16296   0.16827   0.17153   0.18892
     Eigenvalues ---    0.20227   0.21050   0.21314   0.21773   0.21948
     Eigenvalues ---    0.22096   0.22357   0.22468   0.22695   0.22862
     Eigenvalues ---    0.22905   0.23201   0.23511   0.23617   0.24238
     Eigenvalues ---    0.24781   0.24979   0.25017   0.25137   0.26322
     Eigenvalues ---    0.27715   0.27867   0.28000   0.28163   0.28243
     Eigenvalues ---    0.28275   0.28564   0.29475   0.29611   0.30052
     Eigenvalues ---    0.30743   0.31587   0.31808   0.32471   0.33584
     Eigenvalues ---    0.33630   0.33652   0.33673   0.33725   0.33755
     Eigenvalues ---    0.33769   0.33799   0.33866   0.33969   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34051   0.34067   0.34094
     Eigenvalues ---    0.34107   0.34120   0.34165   0.34171   0.34260
     Eigenvalues ---    0.34287   0.34298   0.34302   0.34383   0.34717
     Eigenvalues ---    0.35157   0.35805   0.36294   0.36304   0.36333
     Eigenvalues ---    0.36352   0.36940   0.37145   0.37238   0.37252
     Eigenvalues ---    0.37292   0.37367   0.37876   0.39271   0.39504
     Eigenvalues ---    0.40215   0.42423   0.42622   0.45162   0.45205
     Eigenvalues ---    0.45473   0.45550   0.45605   0.45622   0.47901
     Eigenvalues ---    0.48654   0.48841   0.49104   0.49268   0.50244
     Eigenvalues ---    0.51169   0.54905   0.55424   0.56242   0.56727
     Eigenvalues ---    0.71695   0.72914   0.74962   0.792231000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-2.09754601D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43595   -0.18304   -0.36860    0.06055    0.05513
 Iteration  1 RMS(Cart)=  0.00896899 RMS(Int)=  0.00002409
 Iteration  2 RMS(Cart)=  0.00005414 RMS(Int)=  0.00000424
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000424
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00009   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00003   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00004   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00002   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00003   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91642   0.00007   0.00002   0.00016   0.00017   2.91659
    R2        2.07462   0.00001  -0.00002   0.00005   0.00003   2.07465
    R3        2.07960  -0.00001  -0.00002  -0.00002  -0.00004   2.07957
    R4        2.07427  -0.00002   0.00002  -0.00005  -0.00003   2.07424
    R5        2.91609  -0.00007  -0.00011  -0.00019  -0.00029   2.91579
    R6        2.07765   0.00000  -0.00002  -0.00001  -0.00003   2.07761
    R7        2.07257   0.00000   0.00000  -0.00001   0.00000   2.07256
    R8        2.88716   0.00001   0.00008  -0.00006   0.00002   2.88718
    R9        2.07387   0.00000   0.00010  -0.00001   0.00009   2.07396
   R10        2.08084   0.00001  -0.00003   0.00004   0.00001   2.08085
   R11        2.39396  -0.00010  -0.00011  -0.00051  -0.00062   2.39334
   R12        2.54203   0.00011   0.00004   0.00067   0.00071   2.54274
   R13        4.47216   0.00006   0.00341   0.00932   0.01274   4.48490
   R14        2.32064  -0.00020  -0.00208  -0.00748  -0.00956   2.31108
   R15        2.91677  -0.00002  -0.00016  -0.00011  -0.00029   2.91648
   R16        2.07143  -0.00001   0.00005  -0.00004   0.00001   2.07144
   R17        2.07043   0.00001  -0.00001   0.00002   0.00001   2.07045
   R18        2.07315   0.00000  -0.00001   0.00002   0.00001   2.07316
   R19        2.84473  -0.00004  -0.00002  -0.00014  -0.00016   2.84457
   R20        2.07933   0.00001   0.00003   0.00003   0.00007   2.07940
   R21        2.07998   0.00000   0.00005  -0.00001   0.00003   2.08001
   R22        2.61823  -0.00008  -0.00003  -0.00017  -0.00019   2.61803
   R23        2.65779   0.00005  -0.00003   0.00009   0.00006   2.65785
   R24        2.65370  -0.00003   0.00027  -0.00010   0.00018   2.65387
   R25        2.03471   0.00001   0.00001   0.00002   0.00003   2.03474
   R26        2.59391   0.00003  -0.00006   0.00006  -0.00001   2.59391
   R27        1.91281   0.00000  -0.00001   0.00000  -0.00001   1.91280
   R28        2.53151  -0.00001  -0.00006   0.00000  -0.00006   2.53144
   R29        2.03652   0.00000   0.00003   0.00000   0.00003   2.03655
   R30        3.95991  -0.00002   0.00045  -0.00072  -0.00027   3.95965
   R31        2.91584   0.00002   0.00000   0.00012   0.00012   2.91597
   R32        2.07299   0.00000   0.00002   0.00000   0.00002   2.07301
   R33        2.07238   0.00000   0.00000  -0.00002  -0.00002   2.07236
   R34        2.07025  -0.00001   0.00001  -0.00001   0.00000   2.07026
   R35        2.84529   0.00004   0.00004   0.00007   0.00011   2.84539
   R36        2.07971  -0.00001   0.00000  -0.00004  -0.00004   2.07967
   R37        2.07974   0.00000   0.00001   0.00000   0.00001   2.07975
   R38        2.61978   0.00001  -0.00003  -0.00004  -0.00008   2.61970
   R39        2.65542   0.00007   0.00006   0.00014   0.00021   2.65563
   R40        2.65136   0.00005   0.00005   0.00004   0.00008   2.65144
   R41        2.03520   0.00000   0.00004   0.00001   0.00004   2.03525
   R42        2.59873   0.00000  -0.00008   0.00000  -0.00008   2.59865
   R43        1.91263   0.00001   0.00001   0.00001   0.00001   1.91264
   R44        2.52808   0.00000   0.00012   0.00001   0.00013   2.52821
   R45        2.03609   0.00002  -0.00005   0.00006   0.00001   2.03610
   R46        4.00834  -0.00007   0.00049  -0.00104  -0.00056   4.00778
   R47        1.85600  -0.00001   0.00006  -0.00011  -0.00005   1.85595
   R48        2.27050   0.00023   0.00261   0.00600   0.00861   2.27911
   R49        3.79399   0.00009   0.00012  -0.00071  -0.00060   3.79340
   R50        2.39920   0.00003  -0.00009   0.00008  -0.00001   2.39919
   R51        2.57819  -0.00002   0.00020  -0.00005   0.00015   2.57834
   R52        2.86552   0.00001   0.00008   0.00003   0.00012   2.86563
   R53        4.18015   0.00012   0.00162   0.00139   0.00301   4.18315
   R54        2.76794   0.00002  -0.00013  -0.00012  -0.00024   2.76770
   R55        1.91488   0.00000   0.00000  -0.00001  -0.00001   1.91487
   R56        2.90084  -0.00003   0.00009   0.00011   0.00020   2.90104
   R57        2.07714  -0.00002  -0.00004  -0.00005  -0.00009   2.07705
   R58        2.07053  -0.00001   0.00003   0.00000   0.00003   2.07056
   R59        2.41281  -0.00006  -0.00016  -0.00033  -0.00050   2.41231
   R60        2.55386   0.00006   0.00022   0.00028   0.00050   2.55436
   R61        5.23870  -0.00008   0.00512   0.01389   0.01902   5.25772
   R62        1.91643   0.00001  -0.00001   0.00000  -0.00001   1.91642
   R63        2.78945   0.00005  -0.00017   0.00000  -0.00017   2.78928
   R64        2.06663   0.00004   0.00005   0.00008   0.00013   2.06676
   R65        2.06889  -0.00004   0.00005  -0.00009  -0.00004   2.06885
   R66        2.07286   0.00000  -0.00006  -0.00003  -0.00009   2.07277
   R67        2.07172   0.00000   0.00001   0.00000   0.00001   2.07173
   R68        2.06872   0.00000   0.00001   0.00000   0.00001   2.06873
   R69        2.06865   0.00000   0.00000   0.00000   0.00000   2.06865
   R70        4.04649  -0.00008  -0.00200  -0.00162  -0.00362   4.04287
   R71        2.08176  -0.00002   0.00034   0.00000   0.00034   2.08210
   R72        2.07511  -0.00002   0.00005   0.00002   0.00006   2.07517
   R73        2.92242  -0.00006   0.00006   0.00003   0.00009   2.92252
   R74        2.91823  -0.00008   0.00007  -0.00011  -0.00004   2.91819
   R75        2.07892   0.00006   0.00010   0.00010   0.00020   2.07912
   R76        2.07045   0.00006   0.00006   0.00011   0.00017   2.07062
   R77        2.87894  -0.00008   0.00014  -0.00020  -0.00005   2.87888
   R78        2.41225   0.00002  -0.00001  -0.00034  -0.00034   2.41191
   R79        2.55993  -0.00005  -0.00013   0.00001  -0.00012   2.55981
   R80        1.91005  -0.00005   0.00010   0.00001   0.00012   1.91017
   R81        1.93761   0.00001   0.00036   0.00009   0.00045   1.93806
   R82        2.07465   0.00000   0.00021   0.00004   0.00025   2.07490
   R83        2.07289  -0.00002   0.00008   0.00006   0.00014   2.07303
   R84        2.07491   0.00000   0.00003   0.00005   0.00008   2.07499
    A1        1.92927   0.00000  -0.00019   0.00011  -0.00008   1.92919
    A2        1.93957  -0.00001   0.00001  -0.00003  -0.00002   1.93955
    A3        1.93742   0.00000   0.00011   0.00000   0.00011   1.93753
    A4        1.89648  -0.00001   0.00018  -0.00015   0.00003   1.89652
    A5        1.88134   0.00000  -0.00005   0.00000  -0.00005   1.88128
    A6        1.87779   0.00001  -0.00005   0.00006   0.00002   1.87780
    A7        1.97434  -0.00006  -0.00007  -0.00015  -0.00022   1.97411
    A8        1.91154   0.00002  -0.00003   0.00004   0.00001   1.91155
    A9        1.90696   0.00001  -0.00005   0.00007   0.00002   1.90698
   A10        1.89907   0.00002   0.00008   0.00008   0.00016   1.89923
   A11        1.89457   0.00001   0.00014  -0.00001   0.00013   1.89470
   A12        1.87472  -0.00001  -0.00006  -0.00003  -0.00009   1.87463
   A13        1.97980  -0.00001   0.00038   0.00015   0.00054   1.98035
   A14        1.94485   0.00001   0.00003  -0.00003  -0.00001   1.94485
   A15        1.91278   0.00004   0.00031   0.00030   0.00061   1.91339
   A16        1.89413  -0.00002  -0.00020  -0.00021  -0.00042   1.89371
   A17        1.86598   0.00000  -0.00019  -0.00001  -0.00021   1.86577
   A18        1.86094  -0.00002  -0.00038  -0.00023  -0.00061   1.86034
   A19        2.13566   0.00008   0.00034   0.00085   0.00120   2.13686
   A20        2.01304  -0.00009  -0.00024  -0.00074  -0.00099   2.01205
   A21        2.13437   0.00001  -0.00009  -0.00014  -0.00024   2.13413
   A22        1.76854   0.00001   0.00001  -0.00141  -0.00140   1.76714
   A23        1.89522   0.00000  -0.00013   0.00149   0.00136   1.89658
   A24        1.93901   0.00000   0.00011  -0.00006   0.00005   1.93906
   A25        1.92280   0.00001  -0.00012   0.00007  -0.00005   1.92275
   A26        1.94087   0.00000   0.00000   0.00002   0.00003   1.94090
   A27        1.88834  -0.00001  -0.00011  -0.00012  -0.00024   1.88811
   A28        1.89016   0.00000   0.00001   0.00001   0.00002   1.89018
   A29        1.88078   0.00000   0.00011   0.00008   0.00019   1.88097
   A30        1.96499  -0.00005   0.00020  -0.00037  -0.00017   1.96482
   A31        1.90460   0.00001  -0.00004   0.00003   0.00000   1.90460
   A32        1.90830   0.00002   0.00006   0.00012   0.00018   1.90848
   A33        1.90807   0.00001  -0.00021   0.00008  -0.00013   1.90794
   A34        1.91627   0.00001   0.00000   0.00009   0.00008   1.91635
   A35        1.85853  -0.00001  -0.00003   0.00009   0.00006   1.85859
   A36        2.30779  -0.00001   0.00023  -0.00010   0.00013   2.30792
   A37        2.14604   0.00000  -0.00031   0.00007  -0.00025   2.14578
   A38        1.82926   0.00000   0.00007   0.00004   0.00011   1.82937
   A39        1.91312   0.00001  -0.00009   0.00000  -0.00009   1.91303
   A40        2.26206  -0.00003   0.00039  -0.00015   0.00024   2.26230
   A41        2.10769   0.00002  -0.00028   0.00014  -0.00014   2.10754
   A42        1.90122  -0.00001  -0.00001  -0.00004  -0.00006   1.90117
   A43        2.18866  -0.00001   0.00005  -0.00002   0.00003   2.18868
   A44        2.19307   0.00001  -0.00004   0.00006   0.00002   2.19309
   A45        1.91328  -0.00005   0.00008  -0.00008  -0.00001   1.91327
   A46        2.18074   0.00002  -0.00022   0.00004  -0.00018   2.18056
   A47        2.18888   0.00003   0.00012   0.00005   0.00018   2.18906
   A48        1.86786   0.00004  -0.00005   0.00009   0.00004   1.86790
   A49        2.13718   0.00011  -0.00087   0.00049  -0.00036   2.13682
   A50        2.25928  -0.00016   0.00136  -0.00048   0.00088   2.26015
   A51        1.94177  -0.00001   0.00007   0.00000   0.00007   1.94183
   A52        1.94063   0.00000  -0.00003   0.00000  -0.00003   1.94059
   A53        1.92328   0.00001   0.00006   0.00002   0.00008   1.92336
   A54        1.89060   0.00000  -0.00006  -0.00001  -0.00006   1.89054
   A55        1.88116   0.00000  -0.00015  -0.00011  -0.00026   1.88090
   A56        1.88435   0.00000   0.00010   0.00011   0.00021   1.88457
   A57        1.96989   0.00002   0.00014  -0.00001   0.00012   1.97001
   A58        1.90435   0.00000   0.00009   0.00012   0.00021   1.90456
   A59        1.90611  -0.00001  -0.00010  -0.00011  -0.00020   1.90590
   A60        1.90913   0.00000  -0.00006   0.00013   0.00008   1.90920
   A61        1.91422  -0.00002  -0.00005  -0.00015  -0.00020   1.91403
   A62        1.85668   0.00000  -0.00003   0.00002  -0.00001   1.85667
   A63        2.31255   0.00001   0.00044  -0.00007   0.00036   2.31290
   A64        2.14383   0.00000  -0.00035   0.00009  -0.00025   2.14358
   A65        1.82678  -0.00001  -0.00009   0.00000  -0.00009   1.82668
   A66        1.91709  -0.00001   0.00010  -0.00006   0.00005   1.91713
   A67        2.24807   0.00002  -0.00006   0.00010   0.00003   2.24811
   A68        2.11795  -0.00002  -0.00003  -0.00007  -0.00010   2.11785
   A69        1.90053   0.00000   0.00008   0.00004   0.00012   1.90065
   A70        2.18979   0.00000  -0.00003  -0.00003  -0.00005   2.18974
   A71        2.19270   0.00001  -0.00005  -0.00002  -0.00007   2.19263
   A72        1.91501   0.00001  -0.00001  -0.00009  -0.00010   1.91491
   A73        2.18622   0.00002   0.00017   0.00026   0.00043   2.18665
   A74        2.18165  -0.00004  -0.00017  -0.00019  -0.00036   2.18129
   A75        1.86537   0.00000  -0.00009   0.00012   0.00003   1.86540
   A76        2.14855   0.00000   0.00084  -0.00030   0.00052   2.14907
   A77        2.26532   0.00000  -0.00053   0.00047  -0.00006   2.26526
   A78        1.76829   0.00001   0.00011  -0.00020  -0.00011   1.76818
   A79        2.02592   0.00002  -0.00097  -0.00088  -0.00184   2.02408
   A80        2.08326  -0.00006  -0.00209   0.00017  -0.00193   2.08133
   A81        1.99707   0.00001  -0.00147  -0.00181  -0.00329   1.99378
   A82        2.13155  -0.00002   0.00028   0.00000   0.00029   2.13184
   A83        2.10737   0.00003   0.00002   0.00002   0.00004   2.10742
   A84        2.04413  -0.00001  -0.00030  -0.00003  -0.00033   2.04379
   A85        2.39730   0.00000  -0.00089   0.00017  -0.00071   2.39659
   A86        2.15215  -0.00003   0.00040  -0.00007   0.00034   2.15249
   A87        2.06477   0.00001  -0.00030   0.00004  -0.00026   2.06451
   A88        2.06496   0.00001  -0.00017   0.00005  -0.00012   2.06484
   A89        1.99639   0.00000   0.00039  -0.00001   0.00038   1.99677
   A90        1.90640   0.00000  -0.00005  -0.00006  -0.00011   1.90630
   A91        1.89865   0.00000  -0.00011   0.00008  -0.00003   1.89863
   A92        1.81101  -0.00001  -0.00001  -0.00023  -0.00025   1.81076
   A93        1.94189  -0.00001  -0.00049  -0.00014  -0.00063   1.94127
   A94        1.90642   0.00002   0.00029   0.00037   0.00066   1.90708
   A95        2.10993   0.00002   0.00051   0.00037   0.00087   2.11080
   A96        2.01899   0.00000  -0.00033  -0.00034  -0.00067   2.01832
   A97        2.15219  -0.00002  -0.00013  -0.00007  -0.00020   2.15199
   A98        1.91528   0.00001  -0.00127  -0.00380  -0.00507   1.91022
   A99        2.06302   0.00002   0.00014   0.00001   0.00015   2.06317
   A100       2.15671   0.00000  -0.00036   0.00002  -0.00034   2.15637
   A101       2.04694  -0.00003   0.00016  -0.00011   0.00005   2.04699
   A102       1.89828   0.00001  -0.00003   0.00014   0.00011   1.89838
   A103       1.91216  -0.00002   0.00032  -0.00023   0.00009   1.91225
   A104       1.91152   0.00002   0.00019   0.00041   0.00061   1.91213
   A105       1.89640   0.00001  -0.00031  -0.00003  -0.00035   1.89605
   A106       1.91775  -0.00001  -0.00079  -0.00004  -0.00082   1.91692
   A107       1.92742  -0.00001   0.00061  -0.00025   0.00036   1.92778
   A108       1.90217   0.00001  -0.00005   0.00005   0.00000   1.90217
   A109       1.90534   0.00000   0.00009  -0.00001   0.00008   1.90542
   A110       1.97734  -0.00001   0.00006  -0.00004   0.00002   1.97736
   A111       1.87425   0.00000   0.00001   0.00001   0.00002   1.87427
   A112       1.89457   0.00000  -0.00007   0.00003  -0.00004   1.89453
   A113       1.90740   0.00000  -0.00004  -0.00004  -0.00008   1.90732
   A114       1.82629  -0.00003  -0.00019  -0.00045  -0.00065   1.82564
   A115       1.73981  -0.00005   0.00206   0.00184   0.00392   1.74373
   A116       1.61568   0.00001   0.00016   0.00070   0.00086   1.61654
   A117       1.64200   0.00003  -0.00070   0.00206   0.00136   1.64337
   A118       1.50348  -0.00004  -0.00034  -0.00082  -0.00115   1.50233
   A119       1.40796   0.00009  -0.00092  -0.00058  -0.00150   1.40646
   A120       1.50451   0.00009   0.00081   0.00057   0.00139   1.50590
   A121       1.65122  -0.00005  -0.00093  -0.00077  -0.00169   1.64953
   A122       1.31460  -0.00002  -0.00111  -0.00088  -0.00199   1.31261
   A123       1.57707  -0.00001   0.00038  -0.00036   0.00004   1.57711
   A124       1.43073  -0.00002   0.00037  -0.00143  -0.00105   1.42967
   A125       1.60519  -0.00001   0.00000  -0.00147  -0.00147   1.60372
   A126       1.83641  -0.00001   0.00000   0.00016   0.00016   1.83657
   A127       1.93262   0.00000  -0.00030  -0.00016  -0.00045   1.93217
   A128       1.92276   0.00003   0.00007  -0.00009  -0.00002   1.92274
   A129       1.87667   0.00004  -0.00004   0.00009   0.00005   1.87672
   A130       1.90432  -0.00001   0.00011  -0.00005   0.00006   1.90438
   A131       1.98435  -0.00006   0.00015   0.00006   0.00021   1.98456
   A132       1.92008   0.00004  -0.00017   0.00005  -0.00012   1.91995
   A133       1.92152   0.00004   0.00030   0.00008   0.00038   1.92190
   A134       2.04306  -0.00008   0.00023  -0.00018   0.00005   2.04311
   A135       1.85926  -0.00006  -0.00066  -0.00023  -0.00089   1.85837
   A136       1.85016   0.00004   0.00038   0.00021   0.00058   1.85074
   A137       1.85994   0.00002  -0.00017   0.00007  -0.00010   1.85984
   A138       2.37702   0.00035   0.00082   0.00120   0.00202   2.37904
   A139       2.08726  -0.00008  -0.00026   0.00010  -0.00016   2.08710
   A140       2.07847  -0.00005   0.00054  -0.00024   0.00030   2.07877
   A141       2.11710   0.00012  -0.00026   0.00014  -0.00012   2.11697
   A142       2.09685   0.00000   0.00042   0.00010   0.00052   2.09737
   A143       2.09397  -0.00005   0.00020   0.00013   0.00033   2.09429
   A144       2.07600   0.00003  -0.00043   0.00000  -0.00044   2.07557
   A145       1.93121  -0.00001   0.00017  -0.00003   0.00013   1.93134
   A146       1.93510  -0.00001  -0.00005  -0.00004  -0.00009   1.93501
   A147       1.94943   0.00003  -0.00024   0.00014  -0.00009   1.94933
   A148       1.88024   0.00001  -0.00018   0.00000  -0.00017   1.88006
   A149       1.88215  -0.00003  -0.00002  -0.00014  -0.00016   1.88200
   A150       1.88318   0.00002   0.00032   0.00006   0.00038   1.88356
   A151       2.98867  -0.00003   0.00099   0.00142   0.00241   2.99108
   A152       3.23424   0.00006  -0.00110  -0.00103  -0.00215   3.23209
   A153       3.56610  -0.00008   0.00187   0.00139   0.00327   3.56937
   A154       3.25768   0.00004  -0.00054   0.00276   0.00222   3.25990
   A155       3.13642   0.00000   0.00013   0.00130   0.00142   3.13784
   A156       3.24382   0.00002  -0.00056   0.00075   0.00019   3.24401
   A157       3.17306  -0.00009  -0.00109  -0.00122  -0.00231   3.17075
   A158       3.24951  -0.00006  -0.00034  -0.00042  -0.00076   3.24875
    D1        1.06927  -0.00001  -0.00085  -0.00051  -0.00135   1.06792
    D2       -3.09234  -0.00001  -0.00082  -0.00048  -0.00130  -3.09364
    D3       -1.04328   0.00000  -0.00094  -0.00045  -0.00138  -1.04466
    D4       -1.03798   0.00000  -0.00095  -0.00038  -0.00133  -1.03931
    D5        1.08359   0.00001  -0.00092  -0.00035  -0.00127   1.08231
    D6        3.13265   0.00001  -0.00104  -0.00032  -0.00136   3.13129
    D7       -3.12711  -0.00001  -0.00096  -0.00044  -0.00141  -3.12852
    D8       -1.00554   0.00000  -0.00094  -0.00041  -0.00135  -1.00689
    D9        1.04352   0.00000  -0.00106  -0.00038  -0.00144   1.04209
   D10       -1.18949   0.00002  -0.00292  -0.00130  -0.00423  -1.19372
   D11        0.95432   0.00000  -0.00289  -0.00149  -0.00438   0.94994
   D12        3.00984   0.00001  -0.00314  -0.00160  -0.00474   3.00509
   D13        2.96513   0.00002  -0.00289  -0.00131  -0.00420   2.96092
   D14       -1.17426  -0.00001  -0.00285  -0.00150  -0.00435  -1.17861
   D15        0.88126   0.00000  -0.00311  -0.00161  -0.00472   0.87655
   D16        0.93006   0.00001  -0.00294  -0.00132  -0.00426   0.92580
   D17        3.07386  -0.00001  -0.00291  -0.00150  -0.00441   3.06945
   D18       -1.15380   0.00000  -0.00316  -0.00161  -0.00477  -1.15857
   D19       -0.49971   0.00000   0.00419   0.00075   0.00494  -0.49477
   D20        2.65772   0.00001   0.00431   0.00296   0.00727   2.66499
   D21       -2.67124   0.00000   0.00404   0.00084   0.00488  -2.66636
   D22        0.48618   0.00001   0.00416   0.00305   0.00721   0.49339
   D23        1.61072   0.00003   0.00468   0.00121   0.00590   1.61662
   D24       -1.51504   0.00004   0.00480   0.00342   0.00823  -1.50681
   D25       -3.08768  -0.00001   0.00115   0.00328   0.00444  -3.08324
   D26        0.03699  -0.00002   0.00103   0.00091   0.00195   0.03893
   D27       -3.14097   0.00002   0.00007  -0.00098  -0.00091   3.14130
   D28        0.01644   0.00003   0.00018   0.00122   0.00140   0.01784
   D29       -0.16885   0.00000  -0.00363  -0.00437  -0.00799  -0.17684
   D30       -0.13950  -0.00002  -0.00292  -0.00393  -0.00686  -0.14636
   D31        2.06681  -0.00003  -0.00522  -0.00452  -0.00974   2.05707
   D32       -1.03633   0.00000  -0.00012  -0.00086  -0.00099  -1.03732
   D33        1.08553  -0.00001  -0.00028  -0.00099  -0.00127   1.08426
   D34        3.11194   0.00000  -0.00030  -0.00080  -0.00110   3.11084
   D35       -3.12869   0.00001   0.00003  -0.00072  -0.00069  -3.12938
   D36       -1.00683   0.00000  -0.00012  -0.00085  -0.00097  -1.00780
   D37        1.01958   0.00001  -0.00015  -0.00066  -0.00080   1.01877
   D38        1.07039   0.00000  -0.00003  -0.00088  -0.00091   1.06948
   D39       -3.09094  -0.00001  -0.00019  -0.00100  -0.00119  -3.09213
   D40       -1.06453   0.00000  -0.00021  -0.00082  -0.00103  -1.06555
   D41       -0.15754   0.00003   0.00706   0.00353   0.01059  -0.14695
   D42        2.96680   0.00003   0.00567   0.00405   0.00972   2.97652
   D43       -2.27743   0.00004   0.00712   0.00368   0.01080  -2.26663
   D44        0.84692   0.00004   0.00572   0.00420   0.00993   0.85685
   D45        1.97287   0.00004   0.00728   0.00348   0.01076   1.98363
   D46       -1.18597   0.00003   0.00588   0.00400   0.00989  -1.17608
   D47        3.12110  -0.00003  -0.00103  -0.00043  -0.00145   3.11965
   D48        0.00681   0.00001  -0.00175   0.00020  -0.00155   0.00526
   D49       -0.00552  -0.00002   0.00018  -0.00088  -0.00069  -0.00622
   D50       -3.11982   0.00001  -0.00054  -0.00025  -0.00079  -3.12061
   D51       -3.12162   0.00002   0.00089   0.00046   0.00135  -3.12027
   D52       -0.00238   0.00002   0.00065   0.00049   0.00113  -0.00124
   D53        0.00676   0.00002  -0.00017   0.00086   0.00069   0.00745
   D54        3.12601   0.00002  -0.00042   0.00089   0.00047   3.12647
   D55        0.00230   0.00002  -0.00013   0.00058   0.00045   0.00275
   D56       -2.94972   0.00007  -0.00258   0.00013  -0.00246  -2.95218
   D57        3.11941  -0.00001   0.00053   0.00001   0.00054   3.11996
   D58        0.16740   0.00004  -0.00193  -0.00044  -0.00237   0.16503
   D59       -0.00565   0.00000   0.00010  -0.00053  -0.00043  -0.00608
   D60        3.11151   0.00000  -0.00060  -0.00027  -0.00086   3.11065
   D61       -3.12482  -0.00001   0.00035  -0.00056  -0.00021  -3.12503
   D62       -0.00766   0.00000  -0.00035  -0.00029  -0.00064  -0.00830
   D63        0.00208  -0.00001   0.00002  -0.00002  -0.00001   0.00207
   D64        2.93626  -0.00002   0.00237   0.00062   0.00299   2.93926
   D65       -3.11494  -0.00001   0.00072  -0.00029   0.00043  -3.11451
   D66       -0.18075  -0.00003   0.00307   0.00035   0.00343  -0.17733
   D67       -1.93765  -0.00008  -0.00051  -0.00349  -0.00399  -1.94164
   D68        1.17248   0.00001   0.00058  -0.00226  -0.00168   1.17080
   D69        2.83264  -0.00004  -0.00019  -0.00281  -0.00300   2.82963
   D70       -0.41687   0.00002   0.00014  -0.00239  -0.00224  -0.41912
   D71        1.43946  -0.00005  -0.00332  -0.00415  -0.00746   1.43200
   D72       -1.73360   0.00004  -0.00222  -0.00293  -0.00515  -1.73875
   D73       -0.07344  -0.00001  -0.00300  -0.00348  -0.00648  -0.07992
   D74        2.96023   0.00005  -0.00266  -0.00306  -0.00572   2.95452
   D75       -1.06134   0.00001  -0.00006  -0.00005  -0.00011  -1.06145
   D76        3.09556  -0.00001  -0.00013  -0.00030  -0.00044   3.09512
   D77        1.07272   0.00000  -0.00010  -0.00033  -0.00043   1.07229
   D78        1.04765   0.00001  -0.00010  -0.00006  -0.00017   1.04748
   D79       -1.07864  -0.00001  -0.00018  -0.00031  -0.00049  -1.07913
   D80       -3.10148  -0.00001  -0.00015  -0.00034  -0.00048  -3.10196
   D81        3.13638   0.00001   0.00004   0.00009   0.00013   3.13650
   D82        1.01009   0.00000  -0.00004  -0.00017  -0.00020   1.00989
   D83       -1.01275   0.00000   0.00000  -0.00019  -0.00019  -1.01294
   D84        0.07395   0.00002   0.00638   0.00783   0.01421   0.08816
   D85       -3.05801   0.00001   0.00582   0.00566   0.01148  -3.04653
   D86        2.19754   0.00004   0.00654   0.00807   0.01461   2.21215
   D87       -0.93442   0.00002   0.00598   0.00591   0.01188  -0.92253
   D88       -2.05555   0.00004   0.00644   0.00809   0.01453  -2.04102
   D89        1.09568   0.00002   0.00588   0.00592   0.01180   1.10748
   D90       -3.13181  -0.00001  -0.00089   0.00006  -0.00083  -3.13264
   D91       -0.00364  -0.00003  -0.00033  -0.00177  -0.00210  -0.00573
   D92        0.00142   0.00001  -0.00040   0.00194   0.00154   0.00296
   D93        3.12959  -0.00001   0.00015   0.00012   0.00027   3.12986
   D94        3.13093   0.00003   0.00074   0.00093   0.00167   3.13260
   D95        0.00750   0.00002   0.00073   0.00129   0.00203   0.00953
   D96       -0.00332   0.00001   0.00031  -0.00072  -0.00041  -0.00373
   D97       -3.12675   0.00000   0.00030  -0.00036  -0.00005  -3.12680
   D98        0.00103  -0.00002   0.00035  -0.00249  -0.00214  -0.00111
   D99        3.05572   0.00001   0.00267   0.00069   0.00336   3.05908
   D100      -3.12832  -0.00001  -0.00015  -0.00082  -0.00098  -3.12929
   D101      -0.07363   0.00003   0.00216   0.00235   0.00452  -0.06911
   D102       0.00415  -0.00003  -0.00011  -0.00082  -0.00093   0.00322
   D103      -3.11180  -0.00001   0.00017   0.00010   0.00027  -3.11153
   D104       3.12754  -0.00002  -0.00010  -0.00118  -0.00128   3.12626
   D105       0.01159   0.00000   0.00018  -0.00026  -0.00008   0.01151
   D106      -0.00316   0.00003  -0.00014   0.00200   0.00185  -0.00131
   D107      -3.04999  -0.00001  -0.00277  -0.00141  -0.00418  -3.05416
   D108       3.11287   0.00002  -0.00042   0.00109   0.00067   3.11354
   D109       0.06605  -0.00002  -0.00305  -0.00232  -0.00536   0.06069
   D110       0.33748  -0.00001  -0.00374  -0.00179  -0.00553   0.33195
   D111       1.93715  -0.00001  -0.00365  -0.00125  -0.00490   1.93225
   D112      -2.90634  -0.00003  -0.00318  -0.00254  -0.00572  -2.91206
   D113      -1.28970  -0.00006  -0.00324  -0.00409  -0.00733  -1.29703
   D114      -2.91241   0.00004  -0.00080   0.00213   0.00133  -2.91108
   D115      -1.31274   0.00004  -0.00071   0.00267   0.00196  -1.31078
   D116       0.12695   0.00002  -0.00024   0.00138   0.00114   0.12809
   D117       1.74359  -0.00002  -0.00030  -0.00017  -0.00047   1.74312
   D118       0.14771   0.00001   0.00284   0.00296   0.00578   0.15349
   D119      -2.13679   0.00007   0.00616   0.00350   0.00965  -2.12714
   D120       0.00010   0.00000  -0.00026   0.00425   0.00398   0.00408
   D121      -1.63015   0.00000  -0.00046   0.00350   0.00305  -1.62709
   D122      -3.03427   0.00001  -0.00096   0.00488   0.00393  -3.03034
   D123       1.64421   0.00002  -0.00086   0.00631   0.00545   1.64966
   D124      -2.12455   0.00002   0.00246   0.00523   0.00768  -2.11687
   D125       2.52838   0.00002   0.00226   0.00449   0.00675   2.53513
   D126       1.12426   0.00003   0.00176   0.00587   0.00762   1.13188
   D127      -0.48044   0.00004   0.00186   0.00729   0.00914  -0.47130
   D128       0.87350   0.00004   0.00016   0.00149   0.00166   0.87516
   D129      -2.28620   0.00003   0.00009   0.00130   0.00140  -2.28480
   D130       0.10215   0.00000   0.00107  -0.00102   0.00006   0.10221
   D131      -3.09543  -0.00001  -0.00022  -0.00058  -0.00080  -3.09623
   D132      -3.02195   0.00000   0.00114  -0.00084   0.00030  -3.02165
   D133       0.06365  -0.00001  -0.00016  -0.00040  -0.00056   0.06309
   D134      -1.12385   0.00000  -0.00008   0.00060   0.00052  -1.12333
   D135       0.91838   0.00000  -0.00005   0.00063   0.00058   0.91896
   D136       3.04819   0.00000   0.00000   0.00055   0.00055   3.04875
   D137       2.00052  -0.00001  -0.00014   0.00042   0.00028   2.00080
   D138      -2.24045   0.00000  -0.00011   0.00045   0.00034  -2.24010
   D139      -0.11063  -0.00001  -0.00006   0.00037   0.00032  -0.11032
   D140       3.05749   0.00002  -0.00223  -0.00106  -0.00329   3.05420
   D141       1.23348   0.00005  -0.00202  -0.00054  -0.00256   1.23092
   D142      -1.48148  -0.00003  -0.00020   0.00081   0.00062  -1.48086
   D143      -0.18210  -0.00005  -0.00112  -0.00013  -0.00124  -0.18335
   D144      -0.10819   0.00003   0.00306  -0.00017   0.00288  -0.10531
   D145      -1.57382   0.00000  -0.00088  -0.00088  -0.00177  -1.57559
   D146       0.44675  -0.00001  -0.00069  -0.00122  -0.00192   0.44483
   D147       2.52628   0.00002  -0.00044  -0.00076  -0.00120   2.52509
   D148       1.62376   0.00001   0.00042  -0.00132  -0.00090   1.62287
   D149      -2.63885   0.00000   0.00061  -0.00166  -0.00105  -2.63990
   D150      -0.55931   0.00002   0.00086  -0.00120  -0.00033  -0.55965
   D151       0.71090   0.00001  -0.00256  -0.00328  -0.00584   0.70506
   D152      -2.49772   0.00000  -0.00174  -0.00404  -0.00577  -2.50349
   D153      -1.36434   0.00002  -0.00270  -0.00305  -0.00575  -1.37009
   D154       1.71022   0.00000  -0.00188  -0.00381  -0.00568   1.70454
   D155       2.87098   0.00000  -0.00280  -0.00329  -0.00609   2.86490
   D156      -0.33764  -0.00001  -0.00198  -0.00404  -0.00602  -0.34366
   D157       0.85735   0.00003   0.00122   0.00294   0.00418   0.86153
   D158      -2.21195   0.00005   0.00034   0.00377   0.00412  -2.20783
   D159       0.00337   0.00000  -0.00047  -0.00075  -0.00122   0.00214
   D160      -2.93839   0.00003  -0.00010  -0.00029  -0.00039  -2.93878
   D161       3.07612  -0.00001   0.00040  -0.00151  -0.00111   3.07502
   D162       0.13437   0.00001   0.00077  -0.00104  -0.00027   0.13409
   D163      -2.64706   0.00006   0.00085  -0.00131  -0.00046  -2.64751
   D164       0.56994  -0.00003  -0.00031  -0.00209  -0.00239   0.56755
   D165      -1.12196   0.00001   0.00057  -0.00184  -0.00126  -1.12322
   D166       2.13821  -0.00004   0.00006  -0.00210  -0.00204   2.13618
   D167      -2.90911  -0.00001  -0.00435   0.00231  -0.00204  -2.91115
   D168      -0.83856  -0.00001  -0.00457   0.00222  -0.00235  -0.84090
   D169       1.27798  -0.00001  -0.00349   0.00203  -0.00146   1.27652
   D170       0.43061   0.00001  -0.00398   0.00276  -0.00122   0.42939
   D171       2.50117   0.00001  -0.00420   0.00267  -0.00153   2.49964
   D172      -1.66548   0.00001  -0.00312   0.00247  -0.00065  -1.66613
   D173       3.11236  -0.00003   0.00522   0.00064   0.00587   3.11823
   D174      -1.34819  -0.00006   0.00511   0.00012   0.00523  -1.34296
   D175       1.37166   0.00001   0.00314  -0.00122   0.00191   1.37357
   D176       0.05699   0.00004   0.00423  -0.00034   0.00389   0.06088
   D177       1.07823   0.00003   0.00027   0.00150   0.00177   1.08000
   D178       3.12211   0.00001  -0.00045   0.00129   0.00084   3.12295
   D179      -1.03425   0.00001  -0.00026   0.00131   0.00105  -1.03320
   D180      -0.91925   0.00002   0.00046   0.00133   0.00179  -0.91746
   D181       1.12463   0.00000  -0.00027   0.00112   0.00086   1.12548
   D182      -3.03173  -0.00001  -0.00008   0.00115   0.00107  -3.03066
   D183      -3.02931   0.00003   0.00025   0.00129   0.00154  -3.02777
   D184      -0.98543   0.00001  -0.00048   0.00109   0.00061  -0.98482
   D185       1.14140   0.00000  -0.00029   0.00111   0.00082   1.14222
   D186      -3.06674   0.00000  -0.00165   0.00260   0.00095  -3.06578
   D187      -0.98155  -0.00001  -0.00179   0.00256   0.00077  -0.98078
   D188       1.11943   0.00002  -0.00158   0.00271   0.00112   1.12055
   D189      -1.05898   0.00001  -0.00155   0.00272   0.00117  -1.05781
   D190       1.02621   0.00000  -0.00169   0.00267   0.00098   1.02719
   D191       3.12719   0.00003  -0.00148   0.00282   0.00134   3.12853
   D192       1.03551   0.00002  -0.00142   0.00284   0.00142   1.03693
   D193       3.12070   0.00001  -0.00157   0.00280   0.00123   3.12192
   D194      -1.06151   0.00004  -0.00136   0.00294   0.00158  -1.05993
   D195      -2.63332   0.00002  -0.00241  -0.00164  -0.00406  -2.63737
   D196       0.53656   0.00001  -0.00304  -0.00154  -0.00457   0.53199
   D197       1.50111  -0.00001  -0.00264  -0.00175  -0.00439   1.49672
   D198      -1.61220  -0.00002  -0.00327  -0.00164  -0.00491  -1.61711
   D199      -0.47478   0.00002  -0.00200  -0.00161  -0.00360  -0.47839
   D200       2.69509   0.00001  -0.00262  -0.00150  -0.00412   2.69097
   D201      -3.01187  -0.00003  -0.00647   0.00135  -0.00512  -3.01699
   D202       0.10080  -0.00003  -0.00581   0.00123  -0.00458   0.09621
   D203       0.02603  -0.00002   0.00187  -0.00268  -0.00081   0.02521
   D204       2.97222  -0.00008   0.00291  -0.00133   0.00158   2.97381
   D205      -3.08678  -0.00003   0.00123  -0.00257  -0.00134  -3.08812
   D206      -0.14058  -0.00009   0.00228  -0.00122   0.00106  -0.13952
         Item               Value     Threshold  Converged?
 Maximum Force            0.000351     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.051733     0.001800     NO 
 RMS     Displacement     0.008949     0.001200     NO 
 Predicted change in Energy=-7.449824D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.609584   -1.271142    0.906982
      2          6           0        6.121010   -0.089273    0.056283
      3          6           0        5.187911    1.138707    0.102677
      4          6           0        3.846856    0.910399   -0.592819
      5          8           0        3.710380    0.098591   -1.555295
      6          8           0        2.823942    1.649041   -0.125283
      7          6           0        2.473382   -4.932874   -1.638419
      8          6           0        1.200842   -4.929862   -2.511636
      9          6           0        0.351587   -3.706743   -2.291154
     10          6           0        0.419461   -2.680996   -1.362403
     11          7           0       -0.749870   -3.383689   -3.103925
     12          6           0       -1.295902   -2.203197   -2.665271
     13          7           0       -0.606991   -1.754448   -1.607676
     14          6           0       -4.523461   -3.406573    2.498061
     15          6           0       -4.846366   -1.915026    2.726232
     16          6           0       -3.929443   -0.994614    1.965131
     17          6           0       -2.922798   -1.228741    1.041206
     18          7           0       -3.964241    0.403103    2.106712
     19          6           0       -3.003948    0.957246    1.293207
     20          7           0       -2.357398   -0.010900    0.633989
     21          1           0        4.633948   -1.615896    0.540138
     22          1           0        5.506713   -0.983632    1.964228
     23          1           0        6.304402   -2.119571    0.860037
     24          1           0        7.119247    0.210438    0.406186
     25          1           0        6.222142   -0.411606   -0.987145
     26          1           0        4.995043    1.457023    1.135134
     27          1           0        5.670379    1.989238   -0.403612
     28          1           0        3.097977   -4.056836   -1.848186
     29          1           0        3.066874   -5.831763   -1.838862
     30          1           0        2.221899   -4.928893   -0.570569
     31          1           0        1.490848   -4.985388   -3.571652
     32          1           0        0.611907   -5.835580   -2.301007
     33          1           0        1.124549   -2.523079   -0.564109
     34          1           0       -1.072509   -3.924516   -3.896380
     35          1           0       -2.135549   -1.704565   -3.121109
     36          1           0       -4.627632   -3.678834    1.440511
     37          1           0       -3.501114   -3.643930    2.816015
     38          1           0       -5.211303   -4.035001    3.074379
     39          1           0       -4.777809   -1.691720    3.801669
     40          1           0       -5.890011   -1.721986    2.435088
     41          1           0       -2.564053   -2.169004    0.657607
     42          1           0       -4.583992    0.915842    2.721048
     43          1           0       -2.784920    2.009407    1.216362
     44          8           0        0.930925    0.981687   -1.480983
     45          1           0        1.431652    0.436256   -2.126238
     46          1           0        1.817746    1.372263   -0.762956
     47          6           0       -2.756142    1.997562   -2.336081
     48          8           0       -2.096357    0.927225   -2.160193
     49          7           0       -2.174124    3.229435   -2.263058
     50          6           0       -0.732270    3.429949   -2.102090
     51          6           0       -0.262458    3.513717   -0.642983
     52          8           0       -0.750537    2.741915    0.249012
     53          7           0        0.739855    4.387600   -0.400456
     54          1           0       -0.198695    2.554593   -2.498487
     55          1           0       -0.434791    4.320798   -2.666396
     56          1           0       -2.763460    4.046294   -2.373579
     57          1           0        1.108769    4.922148   -1.179310
     58          6           0        1.491101    4.435398    0.869188
     59          1           0        2.070752    5.362313    0.900420
     60          1           0        0.790205    4.432587    1.710199
     61          1           0        2.165570    3.572516    0.929441
     62          6           0       -4.236244    1.951083   -2.662720
     63          1           0       -4.371481    1.466660   -3.636859
     64          1           0       -4.749797    1.335577   -1.917172
     65          1           0       -4.703038    2.940622   -2.698091
     66         30           0       -0.683644    0.114043   -0.662485
     67          6           0        1.887066   -0.411805    4.478896
     68          1           0        2.135126    0.649340    4.641385
     69          1           0        2.703918   -0.974407    4.950205
     70          6           0        1.897838   -0.751013    2.970063
     71          1           0        2.903397   -0.587373    2.554660
     72          1           0        1.668768   -1.812065    2.820693
     73          8           0        0.486790   -0.512622    1.015128
     74          6           0        0.941469    0.029558    2.077351
     75          7           0        0.616390    1.301023    2.412949
     76          1           0        1.022515    1.729520    3.233440
     77          1           0        0.096053    1.888482    1.752681
     78          6           0        0.558901   -0.762102    5.184549
     79          1           0        0.342860   -1.834738    5.093131
     80          1           0        0.609147   -0.521565    6.253672
     81          1           0       -0.287276   -0.210772    4.753607
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932714      0.0765747      0.0697684
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4792.1355168482 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33021 LenP2D=  118809.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001754   -0.000843   -0.000619 Ang=   0.23 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98557438     A.U. after    9 cycles
            NFock=  9  Conv=0.88D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33021 LenP2D=  118809.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012358    0.000055357   -0.000012303
      3        6           0.000005447   -0.000076014   -0.000040987
      4        6          -0.000172107    0.000016983    0.000310014
      5        8          -0.000099513   -0.000062550   -0.000158262
      6        8           0.000128186   -0.000024951    0.000003555
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000035164   -0.000014328   -0.000003120
      9        6          -0.000028948   -0.000069421   -0.000043063
     10        6           0.000069773    0.000128080    0.000080931
     11        7          -0.000021122    0.000059728    0.000047946
     12        6           0.000053565    0.000159012    0.000026510
     13        7          -0.000089135   -0.000162275   -0.000148209
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000015216   -0.000016665    0.000015995
     16        6           0.000054901    0.000079502   -0.000003598
     17        6          -0.000067699   -0.000093284   -0.000010160
     18        7           0.000011139    0.000025335   -0.000023321
     19        6          -0.000082335   -0.000112522   -0.000054425
     20        7           0.000139762    0.000093573    0.000198552
     21        1           0.000009505   -0.000010969   -0.000010506
     22        1           0.000019640    0.000007214    0.000012262
     23        1           0.000008138    0.000020102    0.000004779
     24        1          -0.000001655   -0.000007787   -0.000001352
     25        1           0.000000973    0.000008353    0.000003132
     26        1          -0.000007903   -0.000001293   -0.000000928
     27        1           0.000040520    0.000022716    0.000001288
     28        1          -0.000001423   -0.000009496    0.000005602
     29        1          -0.000014691    0.000008347   -0.000006885
     30        1           0.000002676   -0.000003114    0.000002728
     31        1          -0.000034041    0.000013628   -0.000014286
     32        1           0.000008386    0.000013823    0.000036078
     33        1          -0.000028509   -0.000032365    0.000026434
     34        1           0.000003602   -0.000021371   -0.000010954
     35        1           0.000018212   -0.000023850   -0.000029961
     36        1           0.000003586    0.000006913   -0.000004010
     37        1           0.000008586    0.000003996    0.000001897
     38        1           0.000002514    0.000008954    0.000001186
     39        1           0.000015846    0.000010671    0.000014096
     40        1          -0.000000651   -0.000012198    0.000018648
     41        1          -0.000045935    0.000007435   -0.000041822
     42        1          -0.000007429   -0.000009635   -0.000016672
     43        1          -0.000009370    0.000035466    0.000008091
     44        8           0.000160064   -0.000074050    0.000318158
     45        1           0.000097289    0.000055060   -0.000004635
     46        1          -0.000229016    0.000097809   -0.000238820
     47        6           0.000019609    0.000089588   -0.000019835
     48        8          -0.000026003    0.000054311    0.000025171
     49        7           0.000079856   -0.000037535    0.000015122
     50        6          -0.000054897    0.000005628   -0.000019098
     51        6          -0.000035485    0.000137712    0.000024832
     52        8           0.000016084   -0.000151318    0.000074250
     53        7           0.000095985   -0.000034748    0.000047524
     54        1          -0.000008093   -0.000024880   -0.000017892
     55        1           0.000006555   -0.000019423    0.000005546
     56        1          -0.000001490    0.000002467    0.000001296
     57        1          -0.000014151   -0.000005902    0.000004120
     58        6          -0.000076809    0.000066721   -0.000117595
     59        1           0.000015045    0.000029521    0.000020608
     60        1          -0.000015296   -0.000044961    0.000032574
     61        1           0.000032114   -0.000035725   -0.000015738
     62        6           0.000009795   -0.000011948   -0.000006691
     63        1           0.000002886   -0.000000296   -0.000000623
     64        1          -0.000003444    0.000000425    0.000000511
     65        1          -0.000004852    0.000000743   -0.000006696
     66       30           0.000024384   -0.000170685   -0.000197233
     67        6          -0.000020879    0.000055741    0.000015495
     68        1           0.000009332   -0.000129184    0.000020724
     69        1           0.000043617    0.000033414   -0.000005943
     70        6           0.000012259    0.000112451   -0.000088585
     71        1           0.000016757   -0.000017778    0.000037544
     72        1           0.000009153   -0.000027473    0.000007294
     73        8           0.000090055    0.000037077    0.000101647
     74        6          -0.000086557    0.000069204   -0.000167176
     75        7           0.000123669    0.000138617   -0.000146182
     76        1           0.000031138   -0.000081333    0.000084495
     77        1          -0.000173912   -0.000083265   -0.000001858
     78        6          -0.000032792   -0.000014251   -0.000002243
     79        1          -0.000027663    0.000084766   -0.000007461
     80        1           0.000014988    0.000018535    0.000070235
     81        1           0.000000561   -0.000072306   -0.000001658
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000318158 RMS     0.000068602

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000234860 RMS     0.000043977
 Search for a local minimum.
 Step number  41 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41
 DE= -1.08D-05 DEPred=-7.45D-06 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 6.88D-02 DXNew= 2.1213D+00 2.0635D-01
 Trust test= 1.44D+00 RLast= 6.88D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1
 ITU=  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00080   0.00138   0.00171   0.00207   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00263   0.00298   0.00366
     Eigenvalues ---    0.00415   0.00470   0.00544   0.00560   0.00601
     Eigenvalues ---    0.00663   0.00936   0.00973   0.01039   0.01055
     Eigenvalues ---    0.01262   0.01316   0.01371   0.01423   0.01510
     Eigenvalues ---    0.01543   0.01637   0.01777   0.01804   0.01869
     Eigenvalues ---    0.01926   0.01970   0.02006   0.02138   0.02211
     Eigenvalues ---    0.02234   0.02245   0.02266   0.02430   0.02539
     Eigenvalues ---    0.02668   0.02898   0.02951   0.03184   0.03398
     Eigenvalues ---    0.03409   0.03480   0.03494   0.03830   0.03859
     Eigenvalues ---    0.04031   0.04112   0.04149   0.04610   0.04725
     Eigenvalues ---    0.04876   0.05113   0.05160   0.05383   0.05398
     Eigenvalues ---    0.05400   0.05421   0.05435   0.05443   0.05486
     Eigenvalues ---    0.05497   0.05521   0.05529   0.05706   0.06007
     Eigenvalues ---    0.06153   0.06633   0.06773   0.06905   0.07337
     Eigenvalues ---    0.07490   0.07516   0.07684   0.07843   0.08298
     Eigenvalues ---    0.08337   0.08573   0.08660   0.09215   0.09368
     Eigenvalues ---    0.09410   0.09486   0.09639   0.09671   0.09993
     Eigenvalues ---    0.10149   0.10420   0.10774   0.12047   0.12199
     Eigenvalues ---    0.12502   0.12805   0.12839   0.12891   0.13163
     Eigenvalues ---    0.13311   0.13755   0.14129   0.14764   0.14824
     Eigenvalues ---    0.15673   0.15807   0.15854   0.15950   0.15966
     Eigenvalues ---    0.15982   0.15988   0.15991   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15998   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16008   0.16009   0.16015   0.16021
     Eigenvalues ---    0.16036   0.16051   0.16081   0.16137   0.16154
     Eigenvalues ---    0.16204   0.16369   0.16787   0.17264   0.19027
     Eigenvalues ---    0.20181   0.21021   0.21369   0.21798   0.21929
     Eigenvalues ---    0.22108   0.22302   0.22468   0.22727   0.22849
     Eigenvalues ---    0.22900   0.23330   0.23505   0.23617   0.24205
     Eigenvalues ---    0.24827   0.24928   0.25048   0.25278   0.26463
     Eigenvalues ---    0.27727   0.27876   0.28018   0.28126   0.28257
     Eigenvalues ---    0.28315   0.28627   0.29511   0.29665   0.30099
     Eigenvalues ---    0.30757   0.31579   0.31859   0.32487   0.33584
     Eigenvalues ---    0.33631   0.33662   0.33673   0.33753   0.33759
     Eigenvalues ---    0.33775   0.33845   0.33910   0.33977   0.33989
     Eigenvalues ---    0.34033   0.34040   0.34055   0.34068   0.34094
     Eigenvalues ---    0.34112   0.34130   0.34165   0.34171   0.34286
     Eigenvalues ---    0.34294   0.34301   0.34303   0.34401   0.34730
     Eigenvalues ---    0.35172   0.35855   0.36283   0.36304   0.36328
     Eigenvalues ---    0.36350   0.37137   0.37187   0.37242   0.37261
     Eigenvalues ---    0.37332   0.37833   0.38926   0.39256   0.39520
     Eigenvalues ---    0.40310   0.42448   0.42681   0.45163   0.45239
     Eigenvalues ---    0.45474   0.45604   0.45621   0.45629   0.47792
     Eigenvalues ---    0.48529   0.48833   0.49079   0.49226   0.50325
     Eigenvalues ---    0.52024   0.54906   0.55442   0.56322   0.57009
     Eigenvalues ---    0.71765   0.73018   0.75023   0.796401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-2.12708709D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12090    0.41748   -0.54731   -0.19247    0.20141
 Iteration  1 RMS(Cart)=  0.00712569 RMS(Int)=  0.00002281
 Iteration  2 RMS(Cart)=  0.00004111 RMS(Int)=  0.00000569
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000569
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00002   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00003   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00002   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00003   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00002   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00003   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91659   0.00003   0.00011   0.00005   0.00016   2.91675
    R2        2.07465   0.00001  -0.00003   0.00005   0.00002   2.07467
    R3        2.07957  -0.00001  -0.00001  -0.00003  -0.00004   2.07953
    R4        2.07424  -0.00002  -0.00001  -0.00004  -0.00006   2.07418
    R5        2.91579  -0.00006  -0.00017  -0.00016  -0.00033   2.91547
    R6        2.07761   0.00000  -0.00003   0.00000  -0.00003   2.07759
    R7        2.07256   0.00000   0.00001  -0.00001   0.00001   2.07257
    R8        2.88718  -0.00005   0.00015  -0.00017  -0.00002   2.88716
    R9        2.07396   0.00000   0.00011  -0.00002   0.00009   2.07405
   R10        2.08085   0.00000  -0.00001   0.00000  -0.00001   2.08084
   R11        2.39334  -0.00012  -0.00003  -0.00048  -0.00051   2.39283
   R12        2.54274   0.00013  -0.00003   0.00065   0.00062   2.54337
   R13        4.48490   0.00010  -0.00002   0.01090   0.01087   4.49578
   R14        2.31108  -0.00010   0.00021  -0.00725  -0.00703   2.30406
   R15        2.91648   0.00004  -0.00021   0.00005  -0.00015   2.91632
   R16        2.07144  -0.00001   0.00003  -0.00002   0.00001   2.07145
   R17        2.07045   0.00000   0.00001  -0.00001   0.00001   2.07045
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84457   0.00003  -0.00011   0.00007  -0.00004   2.84453
   R20        2.07940   0.00000   0.00004   0.00001   0.00005   2.07945
   R21        2.08001  -0.00001   0.00005  -0.00004   0.00001   2.08003
   R22        2.61803   0.00001  -0.00008   0.00000  -0.00008   2.61795
   R23        2.65785   0.00005   0.00001   0.00008   0.00009   2.65794
   R24        2.65387  -0.00005   0.00018  -0.00010   0.00007   2.65394
   R25        2.03474   0.00000   0.00002   0.00000   0.00002   2.03475
   R26        2.59391   0.00003  -0.00003   0.00004   0.00002   2.59392
   R27        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   R28        2.53144   0.00000  -0.00003   0.00001  -0.00002   2.53142
   R29        2.03655  -0.00001   0.00001   0.00000   0.00001   2.03657
   R30        3.95965  -0.00004   0.00058  -0.00071  -0.00013   3.95951
   R31        2.91597  -0.00001   0.00001   0.00007   0.00008   2.91605
   R32        2.07301   0.00000   0.00000   0.00001   0.00001   2.07302
   R33        2.07236  -0.00001   0.00000  -0.00003  -0.00003   2.07233
   R34        2.07026  -0.00001   0.00000   0.00000   0.00000   2.07025
   R35        2.84539   0.00000   0.00004   0.00005   0.00009   2.84548
   R36        2.07967  -0.00002  -0.00002  -0.00004  -0.00006   2.07961
   R37        2.07975   0.00000   0.00001   0.00000   0.00002   2.07977
   R38        2.61970   0.00003  -0.00006   0.00005  -0.00001   2.61969
   R39        2.65563   0.00000   0.00012   0.00002   0.00014   2.65577
   R40        2.65144   0.00000   0.00008   0.00000   0.00008   2.65152
   R41        2.03525  -0.00001   0.00003   0.00000   0.00002   2.03527
   R42        2.59865   0.00001  -0.00008   0.00000  -0.00007   2.59858
   R43        1.91264   0.00000   0.00001   0.00001   0.00002   1.91266
   R44        2.52821  -0.00003   0.00005   0.00000   0.00004   2.52825
   R45        2.03610   0.00004  -0.00001   0.00006   0.00005   2.03615
   R46        4.00778  -0.00005  -0.00046  -0.00039  -0.00085   4.00693
   R47        1.85595  -0.00001   0.00007  -0.00014  -0.00007   1.85588
   R48        2.27911   0.00023   0.00021   0.00631   0.00653   2.28564
   R49        3.79340   0.00008   0.00103  -0.00111  -0.00009   3.79331
   R50        2.39919   0.00004  -0.00007   0.00009   0.00001   2.39920
   R51        2.57834  -0.00007   0.00010  -0.00004   0.00006   2.57841
   R52        2.86563   0.00000   0.00007   0.00001   0.00008   2.86572
   R53        4.18315   0.00005   0.00201   0.00095   0.00295   4.18611
   R54        2.76770   0.00005  -0.00005  -0.00002  -0.00007   2.76763
   R55        1.91487   0.00000   0.00000   0.00000   0.00000   1.91487
   R56        2.90104  -0.00003   0.00004  -0.00001   0.00003   2.90107
   R57        2.07705   0.00001  -0.00007   0.00002  -0.00006   2.07699
   R58        2.07056  -0.00002  -0.00001   0.00001  -0.00001   2.07056
   R59        2.41231   0.00005  -0.00010  -0.00019  -0.00029   2.41202
   R60        2.55436  -0.00003   0.00020   0.00014   0.00035   2.55471
   R61        5.25772  -0.00006  -0.00242   0.01410   0.01168   5.26941
   R62        1.91642   0.00000   0.00001  -0.00001   0.00000   1.91642
   R63        2.78928   0.00009  -0.00004   0.00002  -0.00002   2.78926
   R64        2.06676   0.00001   0.00008   0.00002   0.00010   2.06686
   R65        2.06885  -0.00003  -0.00001  -0.00005  -0.00007   2.06879
   R66        2.07277   0.00001  -0.00006   0.00001  -0.00005   2.07272
   R67        2.07173   0.00000   0.00001   0.00000   0.00001   2.07174
   R68        2.06873   0.00000   0.00000   0.00000   0.00001   2.06874
   R69        2.06865   0.00000   0.00001   0.00000   0.00000   2.06866
   R70        4.04287   0.00000  -0.00248  -0.00074  -0.00322   4.03965
   R71        2.08210  -0.00013   0.00024  -0.00010   0.00014   2.08224
   R72        2.07517  -0.00005   0.00002  -0.00005  -0.00003   2.07514
   R73        2.92252  -0.00009  -0.00009   0.00004  -0.00006   2.92246
   R74        2.91819  -0.00007  -0.00007  -0.00001  -0.00007   2.91812
   R75        2.07912  -0.00001   0.00014   0.00001   0.00015   2.07926
   R76        2.07062   0.00003   0.00011   0.00007   0.00018   2.07080
   R77        2.87888  -0.00006  -0.00010   0.00012   0.00002   2.87890
   R78        2.41191   0.00022   0.00000   0.00007   0.00007   2.41198
   R79        2.55981   0.00000  -0.00003   0.00002  -0.00001   2.55980
   R80        1.91017  -0.00011   0.00004  -0.00004   0.00000   1.91017
   R81        1.93806  -0.00015   0.00024   0.00008   0.00032   1.93838
   R82        2.07490  -0.00009   0.00014  -0.00003   0.00012   2.07501
   R83        2.07303  -0.00007   0.00003  -0.00002   0.00002   2.07304
   R84        2.07499  -0.00004   0.00004  -0.00001   0.00003   2.07502
    A1        1.92919   0.00002  -0.00027   0.00022  -0.00005   1.92914
    A2        1.93955   0.00000  -0.00005   0.00000  -0.00006   1.93949
    A3        1.93753  -0.00002   0.00016  -0.00011   0.00005   1.93758
    A4        1.89652  -0.00002   0.00012  -0.00012   0.00000   1.89651
    A5        1.88128   0.00000   0.00003  -0.00005  -0.00001   1.88127
    A6        1.87780   0.00001   0.00002   0.00005   0.00007   1.87788
    A7        1.97411  -0.00005  -0.00016  -0.00013  -0.00028   1.97383
    A8        1.91155   0.00002  -0.00006   0.00009   0.00003   1.91158
    A9        1.90698   0.00001  -0.00005   0.00004  -0.00002   1.90696
   A10        1.89923   0.00002   0.00013   0.00007   0.00019   1.89942
   A11        1.89470   0.00001   0.00022  -0.00006   0.00015   1.89485
   A12        1.87463  -0.00001  -0.00006   0.00000  -0.00006   1.87457
   A13        1.98035  -0.00005   0.00046   0.00004   0.00050   1.98085
   A14        1.94485   0.00001   0.00004  -0.00005  -0.00001   1.94484
   A15        1.91339   0.00005   0.00050   0.00018   0.00067   1.91406
   A16        1.89371   0.00001  -0.00035  -0.00001  -0.00036   1.89335
   A17        1.86577   0.00000  -0.00023  -0.00013  -0.00036   1.86540
   A18        1.86034  -0.00001  -0.00049  -0.00003  -0.00053   1.85981
   A19        2.13686   0.00005   0.00031   0.00079   0.00109   2.13795
   A20        2.01205  -0.00009  -0.00023  -0.00078  -0.00100   2.01105
   A21        2.13413   0.00004  -0.00008   0.00001  -0.00007   2.13406
   A22        1.76714  -0.00003   0.00019  -0.00154  -0.00135   1.76579
   A23        1.89658   0.00005  -0.00031   0.00147   0.00117   1.89775
   A24        1.93906   0.00000   0.00012  -0.00012   0.00000   1.93906
   A25        1.92275   0.00002  -0.00008   0.00013   0.00005   1.92280
   A26        1.94090  -0.00001   0.00000   0.00000   0.00000   1.94090
   A27        1.88811  -0.00001  -0.00017  -0.00010  -0.00028   1.88782
   A28        1.89018   0.00000   0.00001   0.00005   0.00007   1.89026
   A29        1.88097  -0.00001   0.00011   0.00004   0.00015   1.88112
   A30        1.96482   0.00003   0.00006   0.00001   0.00005   1.96486
   A31        1.90460  -0.00002   0.00000  -0.00015  -0.00015   1.90446
   A32        1.90848   0.00000   0.00011   0.00006   0.00017   1.90865
   A33        1.90794   0.00000  -0.00019   0.00003  -0.00016   1.90778
   A34        1.91635  -0.00001   0.00002   0.00004   0.00007   1.91642
   A35        1.85859   0.00000   0.00000   0.00001   0.00001   1.85860
   A36        2.30792   0.00002   0.00022   0.00003   0.00022   2.30815
   A37        2.14578   0.00001  -0.00030   0.00003  -0.00025   2.14553
   A38        1.82937  -0.00003   0.00007  -0.00007   0.00000   1.82938
   A39        1.91303   0.00002  -0.00006   0.00008   0.00002   1.91305
   A40        2.26230  -0.00006   0.00022  -0.00027  -0.00005   2.26225
   A41        2.10754   0.00004  -0.00015   0.00020   0.00005   2.10759
   A42        1.90117   0.00001  -0.00002   0.00001  -0.00001   1.90116
   A43        2.18868  -0.00001   0.00001  -0.00004  -0.00003   2.18866
   A44        2.19309   0.00001   0.00001   0.00005   0.00006   2.19315
   A45        1.91327  -0.00003   0.00003  -0.00002   0.00000   1.91327
   A46        2.18056   0.00003  -0.00015   0.00004  -0.00010   2.18046
   A47        2.18906   0.00001   0.00011  -0.00003   0.00009   2.18915
   A48        1.86790   0.00004  -0.00001   0.00000   0.00000   1.86790
   A49        2.13682   0.00019  -0.00007   0.00052   0.00046   2.13729
   A50        2.26015  -0.00023  -0.00004  -0.00053  -0.00053   2.25962
   A51        1.94183  -0.00001  -0.00002   0.00002   0.00001   1.94184
   A52        1.94059   0.00000   0.00000  -0.00002  -0.00002   1.94057
   A53        1.92336  -0.00001   0.00007  -0.00003   0.00003   1.92339
   A54        1.89054   0.00001  -0.00005   0.00003  -0.00002   1.89052
   A55        1.88090   0.00001  -0.00008  -0.00010  -0.00019   1.88071
   A56        1.88457   0.00001   0.00008   0.00010   0.00019   1.88475
   A57        1.97001  -0.00002   0.00005   0.00001   0.00005   1.97006
   A58        1.90456   0.00001   0.00013   0.00005   0.00018   1.90474
   A59        1.90590   0.00000  -0.00010  -0.00009  -0.00018   1.90572
   A60        1.90920   0.00001   0.00004   0.00003   0.00007   1.90928
   A61        1.91403   0.00001  -0.00013   0.00001  -0.00012   1.91391
   A62        1.85667   0.00000   0.00000  -0.00001   0.00000   1.85667
   A63        2.31290  -0.00006   0.00033  -0.00014   0.00017   2.31308
   A64        2.14358   0.00004  -0.00026   0.00009  -0.00015   2.14343
   A65        1.82668   0.00002  -0.00006   0.00005  -0.00001   1.82667
   A66        1.91713  -0.00003   0.00007  -0.00006   0.00001   1.91714
   A67        2.24811   0.00003   0.00004   0.00010   0.00013   2.24824
   A68        2.11785   0.00000  -0.00010  -0.00003  -0.00013   2.11772
   A69        1.90065  -0.00003   0.00004  -0.00004  -0.00001   1.90064
   A70        2.18974   0.00001  -0.00004   0.00001  -0.00003   2.18971
   A71        2.19263   0.00002   0.00000   0.00003   0.00003   2.19267
   A72        1.91491   0.00003   0.00002   0.00002   0.00004   1.91495
   A73        2.18665   0.00000   0.00018   0.00014   0.00032   2.18697
   A74        2.18129  -0.00002  -0.00019  -0.00015  -0.00034   2.18095
   A75        1.86540   0.00001  -0.00006   0.00003  -0.00003   1.86537
   A76        2.14907  -0.00002   0.00046  -0.00006   0.00037   2.14944
   A77        2.26526   0.00001  -0.00021   0.00007  -0.00013   2.26513
   A78        1.76818  -0.00002  -0.00006  -0.00021  -0.00029   1.76790
   A79        2.02408  -0.00004  -0.00040  -0.00077  -0.00118   2.02290
   A80        2.08133   0.00006  -0.00185   0.00046  -0.00139   2.07994
   A81        1.99378   0.00009  -0.00046  -0.00204  -0.00251   1.99127
   A82        2.13184   0.00002   0.00009   0.00007   0.00016   2.13200
   A83        2.10742  -0.00002   0.00013  -0.00006   0.00007   2.10748
   A84        2.04379   0.00000  -0.00022  -0.00001  -0.00023   2.04357
   A85        2.39659   0.00000  -0.00049   0.00004  -0.00045   2.39614
   A86        2.15249   0.00003   0.00008   0.00003   0.00012   2.15261
   A87        2.06451  -0.00001  -0.00008  -0.00002  -0.00011   2.06440
   A88        2.06484  -0.00001  -0.00006   0.00003  -0.00004   2.06479
   A89        1.99677  -0.00003   0.00022  -0.00001   0.00022   1.99699
   A90        1.90630   0.00004  -0.00005  -0.00002  -0.00006   1.90624
   A91        1.89863  -0.00002  -0.00016   0.00021   0.00004   1.89867
   A92        1.81076  -0.00002   0.00009  -0.00051  -0.00042   1.81034
   A93        1.94127   0.00003  -0.00044   0.00009  -0.00035   1.94092
   A94        1.90708   0.00000   0.00038   0.00022   0.00060   1.90767
   A95        2.11080  -0.00004   0.00047   0.00005   0.00051   2.11131
   A96        2.01832   0.00005  -0.00030  -0.00009  -0.00039   2.01794
   A97        2.15199  -0.00001  -0.00013   0.00004  -0.00009   2.15190
   A98        1.91022   0.00009   0.00073  -0.00362  -0.00288   1.90733
   A99        2.06317  -0.00001   0.00006   0.00003   0.00010   2.06327
   A100       2.15637   0.00004  -0.00018  -0.00002  -0.00020   2.15617
   A101       2.04699  -0.00002  -0.00009   0.00000  -0.00008   2.04691
   A102       1.89838  -0.00004  -0.00006   0.00008   0.00002   1.89840
   A103       1.91225  -0.00001   0.00023  -0.00021   0.00002   1.91227
   A104       1.91213   0.00000   0.00017   0.00020   0.00037   1.91250
   A105       1.89605   0.00003  -0.00026   0.00013  -0.00013   1.89592
   A106       1.91692   0.00004  -0.00060   0.00014  -0.00045   1.91647
   A107       1.92778  -0.00003   0.00050  -0.00034   0.00016   1.92794
   A108       1.90217   0.00001  -0.00001   0.00007   0.00006   1.90223
   A109       1.90542   0.00000   0.00011  -0.00009   0.00003   1.90545
   A110       1.97736  -0.00001   0.00001  -0.00003  -0.00003   1.97734
   A111       1.87427   0.00000   0.00001   0.00001   0.00002   1.87428
   A112       1.89453   0.00000  -0.00007   0.00006  -0.00001   1.89452
   A113       1.90732   0.00000  -0.00005  -0.00002  -0.00007   1.90725
   A114       1.82564   0.00001  -0.00049  -0.00010  -0.00060   1.82503
   A115       1.74373  -0.00016   0.00033   0.00173   0.00205   1.74579
   A116       1.61654   0.00001  -0.00029   0.00086   0.00058   1.61712
   A117       1.64337   0.00008  -0.00029   0.00212   0.00182   1.64519
   A118       1.50233  -0.00005   0.00005  -0.00133  -0.00127   1.50106
   A119       1.40646   0.00000   0.00057  -0.00117  -0.00059   1.40587
   A120       1.50590   0.00002   0.00105   0.00058   0.00163   1.50753
   A121       1.64953  -0.00005  -0.00089  -0.00102  -0.00190   1.64763
   A122       1.31261   0.00014  -0.00051  -0.00062  -0.00113   1.31149
   A123       1.57711   0.00007  -0.00002   0.00029   0.00028   1.57738
   A124       1.42967  -0.00004   0.00035  -0.00137  -0.00101   1.42866
   A125       1.60372  -0.00005   0.00014  -0.00173  -0.00159   1.60213
   A126       1.83657  -0.00002   0.00006  -0.00009  -0.00004   1.83653
   A127       1.93217   0.00003  -0.00030   0.00010  -0.00020   1.93197
   A128       1.92274   0.00005   0.00006   0.00006   0.00012   1.92286
   A129       1.87672   0.00006   0.00008   0.00026   0.00035   1.87707
   A130       1.90438   0.00000   0.00011  -0.00007   0.00004   1.90442
   A131       1.98456  -0.00010   0.00000  -0.00025  -0.00025   1.98431
   A132       1.91995   0.00006   0.00003   0.00026   0.00029   1.92024
   A133       1.92190  -0.00002   0.00029  -0.00008   0.00021   1.92211
   A134       2.04311  -0.00002  -0.00006   0.00005  -0.00001   2.04310
   A135       1.85837  -0.00001  -0.00074  -0.00017  -0.00092   1.85746
   A136       1.85074  -0.00003   0.00049  -0.00005   0.00044   1.85118
   A137       1.85984   0.00002  -0.00009  -0.00003  -0.00012   1.85972
   A138       2.37904   0.00014   0.00099   0.00080   0.00179   2.38083
   A139       2.08710  -0.00006  -0.00002  -0.00031  -0.00032   2.08677
   A140       2.07877  -0.00007   0.00043  -0.00006   0.00036   2.07913
   A141       2.11697   0.00013  -0.00040   0.00038  -0.00002   2.11695
   A142       2.09737  -0.00004   0.00042  -0.00023   0.00019   2.09757
   A143       2.09429  -0.00003  -0.00026   0.00030   0.00005   2.09434
   A144       2.07557   0.00006  -0.00017   0.00001  -0.00016   2.07541
   A145       1.93134  -0.00004   0.00006  -0.00008  -0.00002   1.93133
   A146       1.93501   0.00001  -0.00002   0.00013   0.00011   1.93512
   A147       1.94933   0.00006  -0.00006  -0.00001  -0.00007   1.94926
   A148       1.88006   0.00002  -0.00014   0.00002  -0.00012   1.87994
   A149       1.88200  -0.00003  -0.00015  -0.00009  -0.00024   1.88176
   A150       1.88356  -0.00002   0.00031   0.00002   0.00033   1.88390
   A151       2.99108  -0.00013   0.00018   0.00176   0.00192   2.99300
   A152       3.23209   0.00001   0.00008  -0.00126  -0.00119   3.23090
   A153       3.56937  -0.00015  -0.00016   0.00163   0.00145   3.57082
   A154       3.25990   0.00009  -0.00058   0.00298   0.00240   3.26231
   A155       3.13784  -0.00001   0.00054  -0.00059  -0.00006   3.13778
   A156       3.24401   0.00004  -0.00008   0.00058   0.00049   3.24450
   A157       3.17075  -0.00011  -0.00095  -0.00193  -0.00289   3.16786
   A158       3.24875   0.00001  -0.00095   0.00002  -0.00094   3.24781
    D1        1.06792  -0.00001  -0.00105   0.00054  -0.00051   1.06740
    D2       -3.09364   0.00000  -0.00104   0.00060  -0.00044  -3.09408
    D3       -1.04466   0.00001  -0.00118   0.00068  -0.00050  -1.04517
    D4       -1.03931   0.00000  -0.00099   0.00055  -0.00044  -1.03975
    D5        1.08231   0.00001  -0.00098   0.00061  -0.00036   1.08195
    D6        3.13129   0.00001  -0.00112   0.00069  -0.00043   3.13087
    D7       -3.12852   0.00000  -0.00109   0.00056  -0.00053  -3.12905
    D8       -1.00689   0.00000  -0.00108   0.00062  -0.00045  -1.00734
    D9        1.04209   0.00001  -0.00122   0.00070  -0.00052   1.04157
   D10       -1.19372   0.00002  -0.00323   0.00116  -0.00207  -1.19579
   D11        0.94994   0.00001  -0.00332   0.00114  -0.00218   0.94776
   D12        3.00509   0.00003  -0.00359   0.00118  -0.00241   3.00268
   D13        2.96092   0.00001  -0.00314   0.00108  -0.00206   2.95886
   D14       -1.17861   0.00000  -0.00322   0.00106  -0.00217  -1.18078
   D15        0.87655   0.00002  -0.00349   0.00110  -0.00239   0.87415
   D16        0.92580   0.00001  -0.00325   0.00107  -0.00218   0.92362
   D17        3.06945  -0.00001  -0.00334   0.00105  -0.00229   3.06717
   D18       -1.15857   0.00001  -0.00361   0.00109  -0.00252  -1.16109
   D19       -0.49477   0.00003   0.00495   0.00224   0.00720  -0.48757
   D20        2.66499  -0.00004   0.00532   0.00063   0.00596   2.67095
   D21       -2.66636   0.00004   0.00484   0.00228   0.00713  -2.65924
   D22        0.49339  -0.00002   0.00521   0.00067   0.00589   0.49928
   D23        1.61662   0.00005   0.00571   0.00239   0.00810   1.62472
   D24       -1.50681  -0.00001   0.00608   0.00079   0.00686  -1.49995
   D25       -3.08324  -0.00005   0.00055   0.00072   0.00127  -3.08197
   D26        0.03893   0.00003   0.00016   0.00243   0.00259   0.04152
   D27        3.14130   0.00004   0.00094  -0.00036   0.00058  -3.14131
   D28        0.01784  -0.00003   0.00130  -0.00197  -0.00067   0.01717
   D29       -0.17684  -0.00003  -0.00311  -0.00372  -0.00682  -0.18366
   D30       -0.14636   0.00001  -0.00316  -0.00170  -0.00487  -0.15123
   D31        2.05707  -0.00006  -0.00487  -0.00224  -0.00711   2.04997
   D32       -1.03732   0.00000  -0.00030  -0.00022  -0.00052  -1.03784
   D33        1.08426   0.00000  -0.00050  -0.00029  -0.00080   1.08346
   D34        3.11084   0.00000  -0.00044  -0.00033  -0.00077   3.11007
   D35       -3.12938   0.00000  -0.00010  -0.00010  -0.00020  -3.12958
   D36       -1.00780   0.00001  -0.00031  -0.00017  -0.00048  -1.00828
   D37        1.01877   0.00000  -0.00025  -0.00020  -0.00045   1.01832
   D38        1.06948   0.00000  -0.00019  -0.00023  -0.00043   1.06905
   D39       -3.09213   0.00000  -0.00040  -0.00030  -0.00070  -3.09283
   D40       -1.06555   0.00000  -0.00034  -0.00034  -0.00067  -1.06623
   D41       -0.14695   0.00003   0.00850   0.00431   0.01281  -0.13414
   D42        2.97652   0.00002   0.00727   0.00374   0.01102   2.98754
   D43       -2.26663   0.00004   0.00860   0.00448   0.01308  -2.25355
   D44        0.85685   0.00003   0.00737   0.00391   0.01128   0.86813
   D45        1.98363   0.00004   0.00870   0.00442   0.01312   1.99675
   D46       -1.17608   0.00003   0.00747   0.00386   0.01132  -1.16475
   D47        3.11965   0.00002  -0.00105   0.00063  -0.00042   3.11923
   D48        0.00526   0.00002  -0.00130   0.00007  -0.00124   0.00402
   D49       -0.00622   0.00002   0.00003   0.00112   0.00114  -0.00508
   D50       -3.12061   0.00003  -0.00023   0.00056   0.00032  -3.12028
   D51       -3.12027  -0.00002   0.00093  -0.00059   0.00034  -3.11992
   D52       -0.00124   0.00001   0.00116   0.00030   0.00145   0.00020
   D53        0.00745  -0.00003  -0.00001  -0.00102  -0.00103   0.00642
   D54        3.12647   0.00001   0.00022  -0.00014   0.00008   3.12655
   D55        0.00275  -0.00001  -0.00004  -0.00082  -0.00085   0.00190
   D56       -2.95218   0.00006   0.00028  -0.00070  -0.00045  -2.95263
   D57        3.11996  -0.00002   0.00020  -0.00032  -0.00012   3.11984
   D58        0.16503   0.00005   0.00051  -0.00020   0.00028   0.16531
   D59       -0.00608   0.00002  -0.00002   0.00055   0.00054  -0.00554
   D60        3.11065   0.00003  -0.00043   0.00058   0.00014   3.11080
   D61       -3.12503  -0.00001  -0.00024  -0.00033  -0.00057  -3.12560
   D62       -0.00830   0.00000  -0.00065  -0.00031  -0.00096  -0.00926
   D63        0.00207  -0.00001   0.00003   0.00015   0.00018   0.00226
   D64        2.93926  -0.00002  -0.00026   0.00018  -0.00010   2.93915
   D65       -3.11451  -0.00002   0.00045   0.00013   0.00058  -3.11393
   D66       -0.17733  -0.00003   0.00016   0.00016   0.00030  -0.17703
   D67       -1.94164  -0.00007  -0.00198  -0.00311  -0.00509  -1.94672
   D68        1.17080   0.00004  -0.00103  -0.00117  -0.00220   1.16860
   D69        2.82963  -0.00002  -0.00195  -0.00195  -0.00390   2.82573
   D70       -0.41912  -0.00003  -0.00100  -0.00197  -0.00296  -0.42208
   D71        1.43200  -0.00003  -0.00163  -0.00306  -0.00469   1.42730
   D72       -1.73875   0.00008  -0.00069  -0.00113  -0.00181  -1.74056
   D73       -0.07992   0.00002  -0.00160  -0.00191  -0.00351  -0.08343
   D74        2.95452   0.00001  -0.00065  -0.00192  -0.00257   2.95195
   D75       -1.06145   0.00000   0.00022  -0.00020   0.00003  -1.06142
   D76        3.09512   0.00000   0.00005  -0.00027  -0.00023   3.09490
   D77        1.07229   0.00000   0.00002  -0.00024  -0.00022   1.07207
   D78        1.04748   0.00000   0.00015  -0.00016   0.00000   1.04748
   D79       -1.07913   0.00000  -0.00003  -0.00023  -0.00026  -1.07939
   D80       -3.10196   0.00000  -0.00005  -0.00021  -0.00025  -3.10222
   D81        3.13650   0.00000   0.00030  -0.00006   0.00024   3.13674
   D82        1.00989   0.00000   0.00012  -0.00014  -0.00002   1.00987
   D83       -1.01294   0.00000   0.00010  -0.00011  -0.00001  -1.01295
   D84        0.08816   0.00001   0.00504   0.00670   0.01173   0.09989
   D85       -3.04653   0.00002   0.00417   0.00651   0.01068  -3.03585
   D86        2.21215   0.00001   0.00526   0.00679   0.01205   2.22420
   D87       -0.92253   0.00002   0.00440   0.00660   0.01099  -0.91154
   D88       -2.04102   0.00002   0.00522   0.00680   0.01201  -2.02900
   D89        1.10748   0.00003   0.00435   0.00661   0.01096   1.11844
   D90       -3.13264  -0.00005  -0.00118  -0.00151  -0.00269  -3.13533
   D91       -0.00573  -0.00002  -0.00068  -0.00117  -0.00185  -0.00759
   D92        0.00296  -0.00006  -0.00043  -0.00135  -0.00178   0.00118
   D93        3.12986  -0.00002   0.00007  -0.00101  -0.00093   3.12892
   D94        3.13260   0.00002   0.00080   0.00097   0.00178   3.13438
   D95        0.00953   0.00001   0.00095   0.00112   0.00207   0.01160
   D96       -0.00373   0.00002   0.00014   0.00083   0.00097  -0.00275
   D97       -3.12680   0.00002   0.00029   0.00098   0.00127  -3.12553
   D98       -0.00111   0.00007   0.00057   0.00139   0.00196   0.00085
   D99        3.05908   0.00005   0.00265   0.00186   0.00451   3.06359
   D100      -3.12929   0.00004   0.00011   0.00108   0.00118  -3.12811
   D101      -0.06911   0.00002   0.00219   0.00154   0.00374  -0.06537
   D102       0.00322   0.00002   0.00021   0.00001   0.00021   0.00344
   D103      -3.11153  -0.00001   0.00008  -0.00032  -0.00025  -3.11177
   D104       3.12626   0.00002   0.00006  -0.00014  -0.00008   3.12617
   D105       0.01151  -0.00001  -0.00007  -0.00047  -0.00054   0.01096
   D106      -0.00131  -0.00005  -0.00047  -0.00084  -0.00131  -0.00261
   D107      -3.05416  -0.00003  -0.00279  -0.00134  -0.00412  -3.05829
   D108       3.11354  -0.00002  -0.00033  -0.00051  -0.00083   3.11271
   D109       0.06069   0.00000  -0.00265  -0.00100  -0.00365   0.05704
   D110       0.33195   0.00005  -0.00315   0.00038  -0.00278   0.32917
   D111       1.93225   0.00004  -0.00340   0.00093  -0.00247   1.92978
   D112      -2.91206   0.00001  -0.00307  -0.00020  -0.00327  -2.91533
   D113      -1.29703  -0.00004  -0.00314  -0.00197  -0.00511  -1.30215
   D114      -2.91108   0.00003  -0.00053   0.00095   0.00042  -2.91067
   D115      -1.31078   0.00002  -0.00078   0.00150   0.00073  -1.31006
   D116       0.12809  -0.00001  -0.00045   0.00038  -0.00007   0.12802
   D117       1.74312  -0.00006  -0.00052  -0.00139  -0.00192   1.74120
   D118       0.15349   0.00002   0.00263   0.00248   0.00510   0.15859
   D119      -2.12714  -0.00002   0.00538   0.00258   0.00795  -2.11920
   D120       0.00408  -0.00001  -0.00183   0.00365   0.00183   0.00592
   D121      -1.62709   0.00000  -0.00142   0.00281   0.00141  -1.62569
   D122      -3.03034   0.00001  -0.00196   0.00402   0.00206  -3.02828
   D123       1.64966   0.00008  -0.00211   0.00589   0.00378   1.65343
   D124      -2.11687   0.00000   0.00036   0.00427   0.00464  -2.11223
   D125       2.53513   0.00001   0.00077   0.00343   0.00421   2.53935
   D126       1.13188   0.00003   0.00022   0.00465   0.00487   1.13675
   D127      -0.47130   0.00009   0.00008   0.00651   0.00658  -0.46472
   D128       0.87516   0.00000   0.00027   0.00148   0.00176   0.87692
   D129      -2.28480   0.00001   0.00045   0.00135   0.00180  -2.28300
   D130       0.10221   0.00000   0.00095  -0.00079   0.00016   0.10237
   D131      -3.09623   0.00000  -0.00048  -0.00015  -0.00063  -3.09687
   D132      -3.02165  -0.00001   0.00078  -0.00066   0.00012  -3.02153
   D133       0.06309  -0.00001  -0.00066  -0.00002  -0.00068   0.06241
   D134      -1.12333  -0.00001  -0.00072   0.00068  -0.00004  -1.12337
   D135       0.91896   0.00000  -0.00065   0.00069   0.00003   0.91899
   D136       3.04875  -0.00001  -0.00063   0.00058  -0.00005   3.04869
   D137       2.00080   0.00000  -0.00055   0.00056   0.00001   2.00080
   D138      -2.24010   0.00001  -0.00048   0.00056   0.00008  -2.24003
   D139      -0.11032   0.00000  -0.00046   0.00046  -0.00001  -0.11032
   D140       3.05420   0.00003  -0.00126  -0.00142  -0.00268   3.05153
   D141       1.23092   0.00002  -0.00078  -0.00124  -0.00200   1.22893
   D142      -1.48086  -0.00014  -0.00100   0.00033  -0.00068  -1.48153
   D143      -0.18335   0.00001  -0.00133  -0.00030  -0.00162  -0.18497
   D144      -0.10531   0.00001   0.00323   0.00056   0.00378  -0.10153
   D145      -1.57559   0.00001   0.00019  -0.00114  -0.00095  -1.57654
   D146       0.44483   0.00000   0.00040  -0.00179  -0.00139   0.44344
   D147       2.52509   0.00001   0.00074  -0.00142  -0.00068   2.52440
   D148       1.62287   0.00000   0.00163  -0.00178  -0.00015   1.62271
   D149      -2.63990  -0.00001   0.00184  -0.00243  -0.00059  -2.64050
   D150      -0.55965   0.00000   0.00217  -0.00206   0.00012  -0.55953
   D151       0.70506   0.00004  -0.00075  -0.00343  -0.00418   0.70089
   D152      -2.50349   0.00004  -0.00013  -0.00344  -0.00356  -2.50705
   D153      -1.37009   0.00002  -0.00087  -0.00307  -0.00394  -1.37403
   D154       1.70454   0.00002  -0.00025  -0.00308  -0.00332   1.70122
   D155       2.86490   0.00002  -0.00115  -0.00308  -0.00424   2.86066
   D156      -0.34366   0.00002  -0.00053  -0.00309  -0.00362  -0.34727
   D157       0.86153  -0.00002   0.00030   0.00296   0.00328   0.86480
   D158      -2.20783  -0.00002  -0.00037   0.00297   0.00262  -2.20521
   D159       0.00214  -0.00001  -0.00074  -0.00066  -0.00140   0.00075
   D160      -2.93878  -0.00002   0.00049  -0.00076  -0.00026  -2.93905
   D161       3.07502  -0.00001  -0.00008  -0.00066  -0.00074   3.07428
   D162       0.13409  -0.00002   0.00116  -0.00076   0.00039   0.13449
   D163      -2.64751   0.00003   0.00128  -0.00093   0.00036  -2.64715
   D164       0.56755  -0.00008   0.00027  -0.00248  -0.00221   0.56534
   D165      -1.12322  -0.00002   0.00121  -0.00191  -0.00070  -1.12392
   D166       2.13618   0.00001   0.00020  -0.00175  -0.00154   2.13464
   D167      -2.91115   0.00001  -0.00306   0.00172  -0.00135  -2.91249
   D168      -0.84090   0.00003  -0.00328   0.00180  -0.00148  -0.84238
   D169       1.27652  -0.00002  -0.00241   0.00138  -0.00103   1.27549
   D170       0.42939   0.00000  -0.00186   0.00161  -0.00024   0.42915
   D171       2.49964   0.00002  -0.00207   0.00169  -0.00038   2.49926
   D172      -1.66613  -0.00003  -0.00120   0.00127   0.00007  -1.66605
   D173       3.11823  -0.00003   0.00449   0.00183   0.00632   3.12455
   D174      -1.34296  -0.00002   0.00407   0.00166   0.00573  -1.33723
   D175       1.37357   0.00012   0.00416   0.00004   0.00421   1.37777
   D176       0.06088  -0.00002   0.00468   0.00064   0.00532   0.06621
   D177       1.08000   0.00001   0.00075   0.00162   0.00237   1.08237
   D178       3.12295   0.00002   0.00004   0.00152   0.00155   3.12450
   D179      -1.03320   0.00001   0.00012   0.00144   0.00155  -1.03164
   D180      -0.91746   0.00000   0.00079   0.00153   0.00233  -0.91514
   D181       1.12548   0.00000   0.00008   0.00143   0.00151   1.12699
   D182      -3.03066   0.00000   0.00016   0.00135   0.00151  -3.02915
   D183      -3.02777   0.00002   0.00060   0.00159   0.00219  -3.02558
   D184      -0.98482   0.00003  -0.00012   0.00148   0.00137  -0.98345
   D185       1.14222   0.00002  -0.00004   0.00141   0.00137   1.14359
   D186      -3.06578   0.00001   0.00090   0.00164   0.00254  -3.06325
   D187      -0.98078   0.00001   0.00075   0.00169   0.00245  -0.97834
   D188       1.12055   0.00003   0.00109   0.00181   0.00290   1.12345
   D189      -1.05781   0.00000   0.00106   0.00152   0.00258  -1.05523
   D190       1.02719   0.00000   0.00091   0.00158   0.00249   1.02968
   D191       3.12853   0.00002   0.00125   0.00169   0.00294   3.13147
   D192       1.03693   0.00001   0.00124   0.00165   0.00289   1.03981
   D193       3.12192   0.00001   0.00110   0.00170   0.00280   3.12472
   D194      -1.05993   0.00003   0.00143   0.00182   0.00325  -1.05667
   D195      -2.63737   0.00004  -0.00005  -0.00105  -0.00110  -2.63847
   D196       0.53199   0.00003  -0.00043  -0.00133  -0.00176   0.53023
   D197       1.49672   0.00000  -0.00044  -0.00138  -0.00182   1.49490
   D198      -1.61711  -0.00001  -0.00082  -0.00166  -0.00248  -1.61958
   D199      -0.47839   0.00002   0.00022  -0.00115  -0.00093  -0.47931
   D200       2.69097   0.00001  -0.00016  -0.00143  -0.00158   2.68939
   D201      -3.01699  -0.00002  -0.00487  -0.00067  -0.00554  -3.02252
   D202       0.09621  -0.00001  -0.00446  -0.00040  -0.00486   0.09135
   D203       0.02521  -0.00001   0.00095  -0.00133  -0.00038   0.02483
   D204       2.97381  -0.00010   0.00089  -0.00081   0.00007   2.97388
   D205      -3.08812  -0.00001   0.00055  -0.00160  -0.00105  -3.08916
   D206      -0.13952  -0.00010   0.00049  -0.00108  -0.00059  -0.14011
         Item               Value     Threshold  Converged?
 Maximum Force            0.000234     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.047891     0.001800     NO 
 RMS     Displacement     0.007121     0.001200     NO 
 Predicted change in Energy=-5.865551D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.612148   -1.268638    0.907646
      2          6           0        6.120937   -0.085959    0.056340
      3          6           0        5.184613    1.139376    0.101948
      4          6           0        3.845261    0.908787   -0.596048
      5          8           0        3.709278    0.092496   -1.554440
      6          8           0        2.822087    1.650678   -0.133299
      7          6           0        2.476114   -4.940059   -1.623967
      8          6           0        1.207438   -4.935100   -2.502636
      9          6           0        0.356093   -3.713565   -2.281584
     10          6           0        0.426420   -2.684066   -1.357245
     11          7           0       -0.749880   -3.395806   -3.090386
     12          6           0       -1.296872   -2.215297   -2.652947
     13          7           0       -0.603894   -1.761178   -1.600327
     14          6           0       -4.519183   -3.402931    2.511118
     15          6           0       -4.851262   -1.910965    2.723107
     16          6           0       -3.930179   -0.992718    1.964323
     17          6           0       -2.920316   -1.229127    1.044508
     18          7           0       -3.964615    0.405348    2.103251
     19          6           0       -3.001869    0.957467    1.291330
     20          7           0       -2.354211   -0.012199    0.635396
     21          1           0        4.637237   -1.615665    0.540988
     22          1           0        5.508673   -0.980813    1.964728
     23          1           0        6.308768   -2.115570    0.861049
     24          1           0        7.118336    0.216410    0.406300
     25          1           0        6.223183   -0.408696   -0.986859
     26          1           0        4.988886    1.456307    1.134344
     27          1           0        5.665321    1.992095   -0.402324
     28          1           0        3.101086   -4.063000   -1.828311
     29          1           0        3.071218   -5.837796   -1.824817
     30          1           0        2.220005   -4.939634   -0.557210
     31          1           0        1.502259   -4.986347   -3.561565
     32          1           0        0.618412   -5.842153   -2.298070
     33          1           0        1.135184   -2.521561   -0.563125
     34          1           0       -1.075268   -3.940421   -3.879111
     35          1           0       -2.139914   -1.720328   -3.106525
     36          1           0       -4.610484   -3.684563    1.454829
     37          1           0       -3.499346   -3.632901    2.842237
     38          1           0       -5.210624   -4.029656    3.084974
     39          1           0       -4.795826   -1.678180    3.797255
     40          1           0       -5.892450   -1.725296    2.418644
     41          1           0       -2.560135   -2.170278    0.664416
     42          1           0       -4.585592    0.919504    2.715174
     43          1           0       -2.781969    2.009342    1.212748
     44          8           0        0.927886    0.981961   -1.486511
     45          1           0        1.427315    0.436426   -2.132625
     46          1           0        1.818930    1.373810   -0.768593
     47          6           0       -2.761498    1.986537   -2.337062
     48          8           0       -2.098759    0.918111   -2.160626
     49          7           0       -2.182376    3.220044   -2.268091
     50          6           0       -0.740665    3.424674   -2.111388
     51          6           0       -0.267055    3.514023   -0.653825
     52          8           0       -0.753547    2.747135    0.243041
     53          7           0        0.736758    4.388281   -0.417916
     54          1           0       -0.205969    2.549289   -2.506125
     55          1           0       -0.446881    4.314736   -2.678859
     56          1           0       -2.774036    4.035110   -2.379407
     57          1           0        1.104782    4.918279   -1.200295
     58          6           0        1.491249    4.441008    0.849595
     59          1           0        2.072918    5.366909    0.874673
     60          1           0        0.792477    4.444084    1.692326
     61          1           0        2.164441    3.577372    0.912807
     62          6           0       -4.242361    1.936012   -2.659836
     63          1           0       -4.379037    1.449300   -3.632636
     64          1           0       -4.752642    1.320921   -1.911699
     65          1           0       -4.711485    2.924422   -2.696011
     66         30           0       -0.681476    0.110582   -0.661863
     67          6           0        1.888294   -0.392053    4.480830
     68          1           0        2.133284    0.670315    4.640464
     69          1           0        2.706245   -0.950972    4.954568
     70          6           0        1.901125   -0.735246    2.972946
     71          1           0        2.907089   -0.572282    2.558056
     72          1           0        1.673594   -1.797053    2.825910
     73          8           0        0.492996   -0.503780    1.015304
     74          6           0        0.944691    0.041721    2.077147
     75          7           0        0.615710    1.312968    2.409737
     76          1           0        1.018685    1.744035    3.230434
     77          1           0        0.095134    1.898015    1.747259
     78          6           0        0.560403   -0.744090    5.186049
     79          1           0        0.348811   -1.818094    5.099698
     80          1           0        0.607825   -0.498070    6.254061
     81          1           0       -0.287272   -0.198580    4.750634
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932867      0.0765835      0.0697324
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.9750114553 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33012 LenP2D=  118782.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001586   -0.000152   -0.000456 Ang=   0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98558557     A.U. after    9 cycles
            NFock=  9  Conv=0.66D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33012 LenP2D=  118782.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010313   -0.000014513   -0.000007038
      3        6           0.000031829    0.000036319   -0.000014454
      4        6          -0.000121142   -0.000139229    0.000173749
      5        8          -0.000158064    0.000003803   -0.000126161
      6        8           0.000045281    0.000011154    0.000048440
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000031650   -0.000006562    0.000013783
      9        6          -0.000072810    0.000007993    0.000068368
     10        6           0.000157534    0.000084537   -0.000032127
     11        7           0.000029446    0.000004888   -0.000022878
     12        6           0.000025539    0.000152926    0.000079322
     13        7          -0.000150261   -0.000094870   -0.000104015
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000019727   -0.000025082    0.000016199
     16        6          -0.000017559    0.000095152   -0.000136625
     17        6           0.000047857   -0.000049651    0.000155636
     18        7           0.000032293   -0.000017884    0.000023677
     19        6          -0.000058728   -0.000061034    0.000025529
     20        7           0.000070548    0.000028544   -0.000003725
     21        1          -0.000005858   -0.000008485   -0.000017400
     22        1           0.000015548    0.000001383    0.000002251
     23        1          -0.000005143    0.000012684    0.000001520
     24        1           0.000001736   -0.000000729   -0.000010051
     25        1          -0.000001446    0.000004798    0.000004078
     26        1          -0.000010425   -0.000002318    0.000011104
     27        1           0.000002038    0.000013474    0.000009291
     28        1           0.000000226   -0.000002101    0.000009483
     29        1          -0.000005554    0.000011180   -0.000007486
     30        1           0.000003343   -0.000004042    0.000001549
     31        1          -0.000029666    0.000001490   -0.000012738
     32        1           0.000006237    0.000022347    0.000016181
     33        1          -0.000031194   -0.000041502    0.000026314
     34        1           0.000007005   -0.000017759   -0.000009767
     35        1           0.000019129   -0.000022405   -0.000038019
     36        1           0.000002565    0.000007756   -0.000003584
     37        1           0.000011410    0.000003385   -0.000000744
     38        1           0.000004588    0.000010331   -0.000003462
     39        1           0.000010035   -0.000001677    0.000004794
     40        1          -0.000004524   -0.000002690    0.000012258
     41        1          -0.000011486    0.000009506   -0.000025609
     42        1          -0.000005858   -0.000009072   -0.000004767
     43        1           0.000021403    0.000039715    0.000014178
     44        8           0.000132460   -0.000105842    0.000336011
     45        1           0.000148714    0.000036634    0.000000240
     46        1          -0.000130036    0.000090826   -0.000241466
     47        6           0.000016195    0.000090237   -0.000022366
     48        8          -0.000009676    0.000038975   -0.000015989
     49        7           0.000053966   -0.000037930    0.000037215
     50        6          -0.000036965   -0.000025998   -0.000064490
     51        6          -0.000068581    0.000318350   -0.000019420
     52        8           0.000037108   -0.000233048    0.000040607
     53        7           0.000095761   -0.000125229    0.000071084
     54        1          -0.000020808   -0.000041347    0.000023263
     55        1          -0.000000095   -0.000034285    0.000037448
     56        1          -0.000002468    0.000002360   -0.000018908
     57        1           0.000008990   -0.000003649    0.000009761
     58        6          -0.000113752    0.000133050   -0.000137783
     59        1           0.000045410    0.000023451    0.000033983
     60        1          -0.000007488   -0.000065369    0.000017887
     61        1           0.000057779   -0.000057012   -0.000023143
     62        6           0.000014030   -0.000015472   -0.000001559
     63        1          -0.000002333   -0.000001367   -0.000003870
     64        1          -0.000006710   -0.000001744   -0.000000631
     65        1          -0.000004984    0.000001218   -0.000005522
     66       30          -0.000056564   -0.000048336   -0.000061590
     67        6          -0.000035880    0.000125347    0.000025458
     68        1           0.000021648   -0.000175194    0.000024913
     69        1           0.000037347    0.000026505    0.000002480
     70        6          -0.000078499    0.000021768   -0.000029902
     71        1           0.000068841    0.000047203    0.000001710
     72        1           0.000043423    0.000013769   -0.000037719
     73        8           0.000056787   -0.000009884   -0.000031950
     74        6          -0.000013302    0.000012422   -0.000087152
     75        7           0.000128380    0.000227344   -0.000068041
     76        1           0.000019815   -0.000093950    0.000076911
     77        1          -0.000197909   -0.000156628   -0.000051437
     78        6          -0.000002130   -0.000075027    0.000007869
     79        1          -0.000043208    0.000120373   -0.000010992
     80        1           0.000026901    0.000031894    0.000079303
     81        1          -0.000007217   -0.000058607   -0.000041164
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000336011 RMS     0.000068371

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000236482 RMS     0.000048137
 Search for a local minimum.
 Step number  42 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42
 DE= -1.12D-05 DEPred=-5.87D-06 R= 1.91D+00
 TightC=F SS=  1.41D+00  RLast= 5.92D-02 DXNew= 2.1213D+00 1.7770D-01
 Trust test= 1.91D+00 RLast= 5.92D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1
 ITU=  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00074   0.00131   0.00173   0.00205   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00268   0.00297   0.00362
     Eigenvalues ---    0.00412   0.00453   0.00541   0.00558   0.00561
     Eigenvalues ---    0.00661   0.00943   0.00986   0.01025   0.01059
     Eigenvalues ---    0.01272   0.01308   0.01380   0.01443   0.01520
     Eigenvalues ---    0.01543   0.01639   0.01796   0.01802   0.01871
     Eigenvalues ---    0.01945   0.01965   0.02028   0.02139   0.02214
     Eigenvalues ---    0.02233   0.02248   0.02282   0.02445   0.02610
     Eigenvalues ---    0.02679   0.02901   0.03073   0.03282   0.03402
     Eigenvalues ---    0.03431   0.03484   0.03521   0.03774   0.03837
     Eigenvalues ---    0.04037   0.04127   0.04148   0.04614   0.04731
     Eigenvalues ---    0.04866   0.05139   0.05187   0.05383   0.05393
     Eigenvalues ---    0.05399   0.05421   0.05434   0.05456   0.05488
     Eigenvalues ---    0.05497   0.05520   0.05529   0.05704   0.05932
     Eigenvalues ---    0.06005   0.06563   0.06779   0.06906   0.07280
     Eigenvalues ---    0.07491   0.07524   0.07687   0.07823   0.08325
     Eigenvalues ---    0.08461   0.08577   0.08652   0.09236   0.09370
     Eigenvalues ---    0.09411   0.09492   0.09666   0.09713   0.09953
     Eigenvalues ---    0.10181   0.10420   0.10706   0.11902   0.12190
     Eigenvalues ---    0.12490   0.12828   0.12879   0.12896   0.13159
     Eigenvalues ---    0.13312   0.13722   0.14100   0.14796   0.14831
     Eigenvalues ---    0.15688   0.15796   0.15857   0.15951   0.15967
     Eigenvalues ---    0.15980   0.15989   0.15992   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16009   0.16012   0.16015   0.16020
     Eigenvalues ---    0.16037   0.16053   0.16086   0.16134   0.16152
     Eigenvalues ---    0.16211   0.16408   0.16713   0.17304   0.19013
     Eigenvalues ---    0.20179   0.20957   0.21354   0.21785   0.21928
     Eigenvalues ---    0.22138   0.22194   0.22475   0.22692   0.22883
     Eigenvalues ---    0.22929   0.23342   0.23514   0.23610   0.24176
     Eigenvalues ---    0.24839   0.24886   0.25047   0.25422   0.26628
     Eigenvalues ---    0.27723   0.27856   0.28009   0.28104   0.28254
     Eigenvalues ---    0.28336   0.28627   0.29504   0.29677   0.29988
     Eigenvalues ---    0.30757   0.31570   0.31817   0.32463   0.33585
     Eigenvalues ---    0.33631   0.33665   0.33672   0.33754   0.33761
     Eigenvalues ---    0.33774   0.33855   0.33962   0.33973   0.33996
     Eigenvalues ---    0.34033   0.34040   0.34054   0.34068   0.34094
     Eigenvalues ---    0.34114   0.34130   0.34165   0.34172   0.34287
     Eigenvalues ---    0.34295   0.34301   0.34321   0.34368   0.34737
     Eigenvalues ---    0.35194   0.35830   0.36283   0.36304   0.36325
     Eigenvalues ---    0.36350   0.37134   0.37198   0.37243   0.37257
     Eigenvalues ---    0.37336   0.37850   0.39003   0.39428   0.39532
     Eigenvalues ---    0.40777   0.42435   0.42901   0.45164   0.45295
     Eigenvalues ---    0.45473   0.45605   0.45622   0.45756   0.47686
     Eigenvalues ---    0.48406   0.48781   0.49046   0.49209   0.50140
     Eigenvalues ---    0.53173   0.54907   0.55435   0.56406   0.57387
     Eigenvalues ---    0.71644   0.73138   0.74971   0.793111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-2.15170394D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49101   -0.02580   -0.77261    0.08164    0.22576
 Iteration  1 RMS(Cart)=  0.00730425 RMS(Int)=  0.00002520
 Iteration  2 RMS(Cart)=  0.00004039 RMS(Int)=  0.00000643
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000643
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00003   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00003   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00004   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00005   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00002   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00004   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91675  -0.00001   0.00020  -0.00010   0.00011   2.91685
    R2        2.07467  -0.00001   0.00003  -0.00009  -0.00007   2.07460
    R3        2.07953   0.00000  -0.00002   0.00000  -0.00001   2.07952
    R4        2.07418  -0.00001  -0.00006   0.00002  -0.00005   2.07413
    R5        2.91547  -0.00003  -0.00029   0.00004  -0.00025   2.91522
    R6        2.07759   0.00000  -0.00001  -0.00002  -0.00003   2.07756
    R7        2.07257   0.00000   0.00000   0.00002   0.00002   2.07259
    R8        2.88716  -0.00006   0.00005  -0.00020  -0.00016   2.88700
    R9        2.07405  -0.00001   0.00004  -0.00002   0.00003   2.07408
   R10        2.08084   0.00001   0.00003   0.00000   0.00002   2.08087
   R11        2.39283  -0.00013  -0.00028  -0.00032  -0.00060   2.39223
   R12        2.54337   0.00011   0.00038   0.00039   0.00078   2.54415
   R13        4.49578   0.00013   0.00441   0.00850   0.01289   4.50867
   R14        2.30406  -0.00004  -0.00299  -0.00411  -0.00709   2.29696
   R15        2.91632   0.00005  -0.00013   0.00015   0.00004   2.91636
   R16        2.07145   0.00000  -0.00002   0.00003   0.00001   2.07146
   R17        2.07045  -0.00001   0.00002  -0.00004  -0.00002   2.07044
   R18        2.07316   0.00000   0.00001  -0.00001   0.00000   2.07316
   R19        2.84453   0.00004  -0.00010   0.00013   0.00002   2.84455
   R20        2.07945   0.00000   0.00004  -0.00001   0.00003   2.07948
   R21        2.08003  -0.00002  -0.00001  -0.00003  -0.00004   2.07999
   R22        2.61795   0.00005  -0.00011   0.00009  -0.00003   2.61792
   R23        2.65794   0.00003   0.00010   0.00003   0.00014   2.65808
   R24        2.65394  -0.00007  -0.00008  -0.00005  -0.00014   2.65380
   R25        2.03475   0.00000   0.00001   0.00001   0.00003   2.03478
   R26        2.59392   0.00001   0.00005  -0.00003   0.00004   2.59396
   R27        1.91280   0.00000   0.00000   0.00000  -0.00001   1.91279
   R28        2.53142   0.00002   0.00002   0.00003   0.00004   2.53147
   R29        2.03657  -0.00001  -0.00001   0.00000   0.00000   2.03656
   R30        3.95951  -0.00006  -0.00014  -0.00042  -0.00057   3.95895
   R31        2.91605  -0.00002   0.00009  -0.00005   0.00004   2.91609
   R32        2.07302   0.00000  -0.00001   0.00000  -0.00001   2.07301
   R33        2.07233  -0.00001  -0.00002  -0.00004  -0.00005   2.07227
   R34        2.07025   0.00000  -0.00001   0.00000  -0.00001   2.07024
   R35        2.84548  -0.00003   0.00007   0.00000   0.00007   2.84555
   R36        2.07961  -0.00001  -0.00005  -0.00001  -0.00006   2.07954
   R37        2.07977   0.00000   0.00001  -0.00001   0.00000   2.07977
   R38        2.61969   0.00002  -0.00003   0.00007   0.00005   2.61974
   R39        2.65577  -0.00004   0.00017  -0.00015   0.00002   2.65579
   R40        2.65152  -0.00002   0.00007   0.00001   0.00008   2.65161
   R41        2.03527  -0.00002   0.00000  -0.00002  -0.00002   2.03525
   R42        2.59858   0.00001  -0.00003   0.00000  -0.00003   2.59855
   R43        1.91266   0.00000   0.00001  -0.00001   0.00000   1.91266
   R44        2.52825  -0.00003  -0.00004  -0.00001  -0.00005   2.52820
   R45        2.03615   0.00003   0.00007   0.00001   0.00008   2.03623
   R46        4.00693  -0.00002  -0.00148   0.00069  -0.00079   4.00614
   R47        1.85588  -0.00001  -0.00006  -0.00011  -0.00017   1.85571
   R48        2.28564   0.00022   0.00231   0.00461   0.00692   2.29256
   R49        3.79331   0.00005   0.00061  -0.00106  -0.00045   3.79286
   R50        2.39920   0.00001   0.00003   0.00001   0.00004   2.39924
   R51        2.57841  -0.00007  -0.00005  -0.00002  -0.00008   2.57833
   R52        2.86572   0.00000   0.00004   0.00002   0.00005   2.86577
   R53        4.18611   0.00000   0.00203   0.00074   0.00277   4.18887
   R54        2.76763   0.00004   0.00005  -0.00010  -0.00005   2.76758
   R55        1.91487   0.00000  -0.00001   0.00001   0.00000   1.91487
   R56        2.90107  -0.00001  -0.00001  -0.00009  -0.00010   2.90097
   R57        2.07699   0.00005  -0.00006   0.00015   0.00009   2.07708
   R58        2.07056  -0.00002  -0.00004  -0.00001  -0.00005   2.07051
   R59        2.41202   0.00009  -0.00016   0.00006  -0.00010   2.41192
   R60        2.55471  -0.00011   0.00021  -0.00009   0.00013   2.55484
   R61        5.26941  -0.00005   0.00185   0.00862   0.01047   5.27988
   R62        1.91642   0.00000   0.00002  -0.00001   0.00001   1.91643
   R63        2.78926   0.00010   0.00010   0.00001   0.00011   2.78937
   R64        2.06686  -0.00001   0.00009  -0.00007   0.00002   2.06688
   R65        2.06879  -0.00001  -0.00010   0.00002  -0.00009   2.06870
   R66        2.07272   0.00001   0.00000  -0.00002  -0.00002   2.07270
   R67        2.07174   0.00000   0.00001  -0.00003  -0.00002   2.07172
   R68        2.06874   0.00000   0.00000   0.00001   0.00001   2.06875
   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06866
   R70        4.03965   0.00006  -0.00212  -0.00010  -0.00222   4.03743
   R71        2.08224  -0.00017  -0.00001  -0.00024  -0.00025   2.08200
   R72        2.07514  -0.00004  -0.00003  -0.00009  -0.00012   2.07502
   R73        2.92246  -0.00009  -0.00009  -0.00031  -0.00040   2.92206
   R74        2.91812  -0.00004  -0.00016  -0.00003  -0.00019   2.91792
   R75        2.07926  -0.00005   0.00014  -0.00011   0.00003   2.07929
   R76        2.07080  -0.00002   0.00016  -0.00007   0.00010   2.07090
   R77        2.87890  -0.00008  -0.00021   0.00006  -0.00016   2.87875
   R78        2.41198   0.00013  -0.00010   0.00009  -0.00001   2.41197
   R79        2.55980  -0.00001   0.00005  -0.00021  -0.00016   2.55964
   R80        1.91017  -0.00010  -0.00004  -0.00014  -0.00018   1.90999
   R81        1.93838  -0.00024   0.00007  -0.00012  -0.00005   1.93833
   R82        2.07501  -0.00012   0.00003  -0.00021  -0.00018   2.07484
   R83        2.07304  -0.00008   0.00000  -0.00021  -0.00020   2.07284
   R84        2.07502  -0.00005   0.00004  -0.00013  -0.00009   2.07493
    A1        1.92914   0.00003  -0.00002   0.00004   0.00002   1.92916
    A2        1.93949   0.00000  -0.00007   0.00002  -0.00006   1.93944
    A3        1.93758  -0.00002   0.00004  -0.00008  -0.00004   1.93755
    A4        1.89651  -0.00002  -0.00009   0.00001  -0.00008   1.89643
    A5        1.88127   0.00000   0.00005   0.00005   0.00010   1.88137
    A6        1.87788   0.00001   0.00011  -0.00005   0.00006   1.87794
    A7        1.97383  -0.00003  -0.00027   0.00003  -0.00023   1.97360
    A8        1.91158   0.00002   0.00005  -0.00006  -0.00001   1.91157
    A9        1.90696   0.00000  -0.00001  -0.00002  -0.00004   1.90692
   A10        1.89942   0.00000   0.00020  -0.00015   0.00005   1.89947
   A11        1.89485   0.00001   0.00006   0.00022   0.00028   1.89513
   A12        1.87457   0.00000  -0.00002  -0.00002  -0.00004   1.87454
   A13        1.98085  -0.00008   0.00033  -0.00021   0.00010   1.98095
   A14        1.94484   0.00001  -0.00004  -0.00002  -0.00005   1.94479
   A15        1.91406   0.00003   0.00055   0.00012   0.00067   1.91474
   A16        1.89335   0.00002  -0.00036  -0.00002  -0.00038   1.89297
   A17        1.86540   0.00003  -0.00015   0.00012  -0.00003   1.86537
   A18        1.85981  -0.00001  -0.00039   0.00004  -0.00035   1.85946
   A19        2.13795   0.00002   0.00070   0.00027   0.00094   2.13889
   A20        2.01105  -0.00006  -0.00067  -0.00043  -0.00108   2.00997
   A21        2.13406   0.00004  -0.00004   0.00016   0.00013   2.13419
   A22        1.76579  -0.00003  -0.00082  -0.00101  -0.00183   1.76396
   A23        1.89775   0.00008   0.00070   0.00112   0.00182   1.89957
   A24        1.93906  -0.00001  -0.00004  -0.00004  -0.00008   1.93898
   A25        1.92280   0.00002   0.00010  -0.00004   0.00005   1.92285
   A26        1.94090   0.00000   0.00002   0.00000   0.00002   1.94092
   A27        1.88782  -0.00001  -0.00022  -0.00008  -0.00030   1.88753
   A28        1.89026   0.00001   0.00005   0.00011   0.00016   1.89042
   A29        1.88112   0.00000   0.00009   0.00006   0.00015   1.88127
   A30        1.96486   0.00005  -0.00018   0.00037   0.00017   1.96503
   A31        1.90446  -0.00003  -0.00006  -0.00016  -0.00022   1.90424
   A32        1.90865  -0.00001   0.00016  -0.00001   0.00015   1.90880
   A33        1.90778   0.00000  -0.00003   0.00000  -0.00003   1.90775
   A34        1.91642  -0.00003   0.00009  -0.00020  -0.00011   1.91631
   A35        1.85860   0.00001   0.00005  -0.00001   0.00003   1.85863
   A36        2.30815   0.00001   0.00006   0.00012   0.00016   2.30831
   A37        2.14553   0.00001  -0.00007  -0.00004  -0.00008   2.14545
   A38        1.82938  -0.00003   0.00000  -0.00007  -0.00008   1.82930
   A39        1.91305   0.00001   0.00004   0.00002   0.00006   1.91311
   A40        2.26225  -0.00006  -0.00021  -0.00021  -0.00042   2.26183
   A41        2.10759   0.00006   0.00017   0.00017   0.00033   2.10793
   A42        1.90116   0.00001  -0.00002   0.00005   0.00003   1.90119
   A43        2.18866  -0.00001  -0.00005  -0.00003  -0.00008   2.18858
   A44        2.19315   0.00000   0.00009  -0.00003   0.00006   2.19321
   A45        1.91327  -0.00002  -0.00006  -0.00003  -0.00010   1.91318
   A46        2.18046   0.00003   0.00003   0.00003   0.00007   2.18053
   A47        2.18915   0.00000   0.00003   0.00000   0.00003   2.18918
   A48        1.86790   0.00003   0.00005   0.00002   0.00008   1.86798
   A49        2.13729   0.00019   0.00107   0.00012   0.00115   2.13844
   A50        2.25962  -0.00023  -0.00162  -0.00011  -0.00168   2.25794
   A51        1.94184  -0.00001  -0.00006   0.00004  -0.00002   1.94182
   A52        1.94057   0.00000   0.00001  -0.00002  -0.00001   1.94057
   A53        1.92339  -0.00002   0.00002  -0.00006  -0.00004   1.92335
   A54        1.89052   0.00001   0.00000   0.00003   0.00003   1.89055
   A55        1.88071   0.00001  -0.00006  -0.00006  -0.00013   1.88059
   A56        1.88475   0.00001   0.00009   0.00007   0.00016   1.88491
   A57        1.97006  -0.00004  -0.00005   0.00008   0.00004   1.97010
   A58        1.90474   0.00000   0.00014   0.00004   0.00017   1.90491
   A59        1.90572   0.00001  -0.00011  -0.00011  -0.00022   1.90550
   A60        1.90928   0.00002   0.00016   0.00006   0.00021   1.90949
   A61        1.91391   0.00001  -0.00016  -0.00004  -0.00020   1.91371
   A62        1.85667   0.00000   0.00002  -0.00003  -0.00001   1.85666
   A63        2.31308  -0.00009  -0.00007  -0.00003  -0.00010   2.31298
   A64        2.14343   0.00007   0.00005   0.00001   0.00006   2.14349
   A65        1.82667   0.00003   0.00002   0.00002   0.00004   1.82671
   A66        1.91714  -0.00004  -0.00006  -0.00003  -0.00009   1.91706
   A67        2.24824   0.00002   0.00019  -0.00002   0.00016   2.24840
   A68        2.11772   0.00002  -0.00014   0.00005  -0.00009   2.11763
   A69        1.90064  -0.00002  -0.00004   0.00002  -0.00002   1.90062
   A70        2.18971   0.00000  -0.00003  -0.00003  -0.00005   2.18966
   A71        2.19267   0.00002   0.00006   0.00000   0.00005   2.19272
   A72        1.91495   0.00000   0.00001   0.00001   0.00002   1.91497
   A73        2.18697  -0.00001   0.00021   0.00000   0.00021   2.18717
   A74        2.18095   0.00001  -0.00022   0.00000  -0.00022   2.18072
   A75        1.86537   0.00002   0.00006  -0.00002   0.00004   1.86541
   A76        2.14944  -0.00002  -0.00024   0.00049   0.00025   2.14969
   A77        2.26513   0.00000   0.00036  -0.00041  -0.00005   2.26508
   A78        1.76790  -0.00002  -0.00038   0.00020  -0.00017   1.76773
   A79        2.02290  -0.00007  -0.00022  -0.00084  -0.00106   2.02184
   A80        2.07994   0.00011  -0.00035  -0.00015  -0.00049   2.07945
   A81        1.99127   0.00010  -0.00072  -0.00164  -0.00236   1.98891
   A82        2.13200   0.00001  -0.00013   0.00010  -0.00003   2.13198
   A83        2.10748  -0.00003   0.00014  -0.00006   0.00008   2.10756
   A84        2.04357   0.00001  -0.00002  -0.00003  -0.00005   2.04352
   A85        2.39614   0.00000   0.00017  -0.00020  -0.00002   2.39612
   A86        2.15261   0.00006  -0.00023   0.00003  -0.00019   2.15242
   A87        2.06440  -0.00002   0.00013  -0.00001   0.00012   2.06452
   A88        2.06479  -0.00003   0.00008   0.00001   0.00009   2.06488
   A89        1.99699  -0.00005  -0.00008  -0.00009  -0.00017   1.99682
   A90        1.90624   0.00005  -0.00003  -0.00008  -0.00010   1.90614
   A91        1.89867  -0.00003   0.00002   0.00010   0.00012   1.89879
   A92        1.81034   0.00001  -0.00020  -0.00021  -0.00041   1.80993
   A93        1.94092   0.00004  -0.00012   0.00020   0.00009   1.94100
   A94        1.90767  -0.00002   0.00043   0.00006   0.00049   1.90816
   A95        2.11131  -0.00007   0.00020  -0.00019   0.00001   2.11133
   A96        2.01794   0.00009  -0.00016   0.00010  -0.00007   2.01787
   A97        2.15190  -0.00002  -0.00005   0.00008   0.00003   2.15193
   A98        1.90733   0.00009  -0.00045  -0.00187  -0.00232   1.90501
   A99        2.06327  -0.00004  -0.00001   0.00002   0.00001   2.06327
   A100       2.15617   0.00005   0.00006  -0.00010  -0.00004   2.15613
   A101       2.04691   0.00000  -0.00027   0.00016  -0.00011   2.04680
   A102       1.89840  -0.00006   0.00005  -0.00013  -0.00008   1.89833
   A103       1.91227   0.00000  -0.00016   0.00001  -0.00015   1.91212
   A104       1.91250   0.00000   0.00020   0.00008   0.00028   1.91278
   A105       1.89592   0.00004  -0.00002   0.00019   0.00017   1.89609
   A106       1.91647   0.00007   0.00003   0.00004   0.00007   1.91654
   A107       1.92794  -0.00005  -0.00011  -0.00018  -0.00029   1.92765
   A108       1.90223   0.00000   0.00010  -0.00003   0.00007   1.90230
   A109       1.90545  -0.00001   0.00001  -0.00006  -0.00005   1.90540
   A110       1.97734  -0.00001  -0.00007   0.00003  -0.00004   1.97729
   A111       1.87428   0.00000   0.00001   0.00001   0.00002   1.87430
   A112       1.89452   0.00001   0.00000   0.00004   0.00005   1.89457
   A113       1.90725   0.00001  -0.00004   0.00000  -0.00004   1.90721
   A114       1.82503   0.00004  -0.00066   0.00034  -0.00031   1.82472
   A115       1.74579  -0.00020  -0.00011   0.00071   0.00057   1.74636
   A116       1.61712   0.00000   0.00003   0.00087   0.00091   1.61803
   A117       1.64519   0.00009   0.00168   0.00097   0.00264   1.64783
   A118       1.50106  -0.00006  -0.00044  -0.00138  -0.00181   1.49924
   A119       1.40587  -0.00007   0.00085  -0.00125  -0.00040   1.40546
   A120       1.50753  -0.00002   0.00116   0.00059   0.00175   1.50928
   A121       1.64763  -0.00004  -0.00121  -0.00105  -0.00225   1.64537
   A122       1.31149   0.00022  -0.00019  -0.00002  -0.00021   1.31128
   A123       1.57738   0.00011  -0.00019   0.00092   0.00074   1.57812
   A124       1.42866  -0.00004  -0.00086  -0.00063  -0.00148   1.42719
   A125       1.60213  -0.00006  -0.00092  -0.00128  -0.00220   1.59993
   A126       1.83653  -0.00002   0.00006  -0.00022  -0.00016   1.83637
   A127       1.93197   0.00003  -0.00011   0.00024   0.00013   1.93210
   A128       1.92286   0.00002   0.00002   0.00020   0.00022   1.92308
   A129       1.87707   0.00003   0.00030   0.00017   0.00046   1.87753
   A130       1.90442   0.00000  -0.00004   0.00009   0.00004   1.90447
   A131       1.98431  -0.00006  -0.00019  -0.00046  -0.00065   1.98366
   A132       1.92024   0.00004   0.00031   0.00023   0.00054   1.92078
   A133       1.92211  -0.00004   0.00010  -0.00012  -0.00002   1.92210
   A134       2.04310   0.00002  -0.00022   0.00015  -0.00006   2.04304
   A135       1.85746   0.00003  -0.00057   0.00007  -0.00050   1.85696
   A136       1.85118  -0.00006   0.00032  -0.00024   0.00009   1.85127
   A137       1.85972   0.00001   0.00000  -0.00012  -0.00011   1.85961
   A138       2.38083   0.00003   0.00145   0.00046   0.00191   2.38273
   A139       2.08677   0.00000   0.00004  -0.00048  -0.00044   2.08634
   A140       2.07913  -0.00011   0.00000   0.00017   0.00017   2.07930
   A141       2.11695   0.00011  -0.00004   0.00031   0.00027   2.11722
   A142       2.09757  -0.00006   0.00013  -0.00033  -0.00019   2.09737
   A143       2.09434  -0.00003  -0.00037   0.00029  -0.00009   2.09425
   A144       2.07541   0.00007   0.00023   0.00004   0.00028   2.07568
   A145       1.93133  -0.00006  -0.00010  -0.00009  -0.00019   1.93114
   A146       1.93512   0.00001   0.00008   0.00008   0.00016   1.93528
   A147       1.94926   0.00008   0.00014   0.00001   0.00015   1.94941
   A148       1.87994   0.00003  -0.00002   0.00006   0.00003   1.87997
   A149       1.88176  -0.00001  -0.00026  -0.00007  -0.00032   1.88143
   A150       1.88390  -0.00004   0.00015   0.00001   0.00016   1.88406
   A151       2.99300  -0.00016   0.00064   0.00073   0.00134   2.99434
   A152       3.23090  -0.00003   0.00019  -0.00091  -0.00071   3.23019
   A153       3.57082  -0.00016  -0.00077   0.00105   0.00026   3.57108
   A154       3.26231   0.00010   0.00171   0.00185   0.00356   3.26586
   A155       3.13778   0.00004   0.00046   0.00010   0.00055   3.13832
   A156       3.24450   0.00004   0.00088  -0.00017   0.00069   3.24519
   A157       3.16786  -0.00011  -0.00169  -0.00205  -0.00374   3.16412
   A158       3.24781   0.00006  -0.00113   0.00031  -0.00082   3.24699
    D1        1.06740   0.00000  -0.00046   0.00065   0.00018   1.06758
    D2       -3.09408   0.00000  -0.00036   0.00044   0.00008  -3.09400
    D3       -1.04517   0.00001  -0.00036   0.00037   0.00001  -1.04516
    D4       -1.03975   0.00000  -0.00028   0.00060   0.00031  -1.03944
    D5        1.08195   0.00000  -0.00018   0.00038   0.00021   1.08216
    D6        3.13087   0.00001  -0.00018   0.00031   0.00014   3.13100
    D7       -3.12905   0.00000  -0.00039   0.00069   0.00030  -3.12875
    D8       -1.00734   0.00000  -0.00029   0.00048   0.00020  -1.00715
    D9        1.04157   0.00001  -0.00029   0.00041   0.00012   1.04169
   D10       -1.19579   0.00003  -0.00079   0.00086   0.00008  -1.19571
   D11        0.94776   0.00000  -0.00104   0.00066  -0.00038   0.94738
   D12        3.00268   0.00002  -0.00120   0.00077  -0.00042   3.00226
   D13        2.95886   0.00002  -0.00081   0.00103   0.00022   2.95908
   D14       -1.18078   0.00000  -0.00107   0.00082  -0.00024  -1.18102
   D15        0.87415   0.00001  -0.00122   0.00093  -0.00029   0.87386
   D16        0.92362   0.00002  -0.00093   0.00101   0.00008   0.92370
   D17        3.06717  -0.00001  -0.00119   0.00081  -0.00038   3.06679
   D18       -1.16109   0.00001  -0.00134   0.00091  -0.00042  -1.16151
   D19       -0.48757  -0.00001   0.00438  -0.00078   0.00361  -0.48396
   D20        2.67095  -0.00003   0.00467  -0.00031   0.00437   2.67531
   D21       -2.65924   0.00002   0.00446  -0.00058   0.00389  -2.65535
   D22        0.49928   0.00000   0.00476  -0.00012   0.00465   0.50393
   D23        1.62472   0.00000   0.00517  -0.00068   0.00450   1.62921
   D24       -1.49995  -0.00001   0.00546  -0.00021   0.00525  -1.49470
   D25       -3.08197   0.00001   0.00076   0.00100   0.00174  -3.08022
   D26        0.04152   0.00002   0.00043   0.00050   0.00092   0.04244
   D27       -3.14131   0.00001   0.00071  -0.00010   0.00062  -3.14069
   D28        0.01717   0.00000   0.00100   0.00037   0.00137   0.01854
   D29       -0.18366  -0.00003  -0.00338  -0.00245  -0.00582  -0.18948
   D30       -0.15123   0.00001  -0.00326  -0.00232  -0.00557  -0.15680
   D31        2.04997  -0.00008  -0.00385  -0.00315  -0.00701   2.04296
   D32       -1.03784  -0.00001  -0.00063  -0.00008  -0.00071  -1.03855
   D33        1.08346   0.00001  -0.00084   0.00005  -0.00079   1.08267
   D34        3.11007   0.00000  -0.00073  -0.00006  -0.00079   3.10927
   D35       -3.12958   0.00000  -0.00040   0.00008  -0.00032  -3.12991
   D36       -1.00828   0.00001  -0.00061   0.00021  -0.00040  -1.00868
   D37        1.01832   0.00000  -0.00049   0.00009  -0.00040   1.01792
   D38        1.06905  -0.00001  -0.00058   0.00003  -0.00055   1.06850
   D39       -3.09283   0.00001  -0.00079   0.00016  -0.00063  -3.09346
   D40       -1.06623   0.00000  -0.00068   0.00004  -0.00063  -1.06686
   D41       -0.13414   0.00001   0.00813   0.00426   0.01239  -0.12175
   D42        2.98754   0.00003   0.00758   0.00483   0.01241   2.99995
   D43       -2.25355   0.00001   0.00835   0.00422   0.01258  -2.24098
   D44        0.86813   0.00003   0.00781   0.00478   0.01259   0.88072
   D45        1.99675   0.00002   0.00826   0.00435   0.01262   2.00937
   D46       -1.16475   0.00003   0.00772   0.00492   0.01263  -1.15212
   D47        3.11923   0.00000  -0.00036  -0.00061  -0.00097   3.11826
   D48        0.00402   0.00003  -0.00019   0.00023   0.00003   0.00406
   D49       -0.00508  -0.00002   0.00012  -0.00110  -0.00099  -0.00606
   D50       -3.12028   0.00001   0.00028  -0.00026   0.00002  -3.12026
   D51       -3.11992   0.00000   0.00035   0.00062   0.00098  -3.11895
   D52        0.00020   0.00001   0.00129   0.00007   0.00136   0.00156
   D53        0.00642   0.00001  -0.00006   0.00105   0.00099   0.00742
   D54        3.12655   0.00002   0.00087   0.00051   0.00138   3.12793
   D55        0.00190   0.00002  -0.00013   0.00076   0.00063   0.00252
   D56       -2.95263   0.00007   0.00247   0.00067   0.00312  -2.94951
   D57        3.11984  -0.00001  -0.00028  -0.00001  -0.00029   3.11955
   D58        0.16531   0.00004   0.00231  -0.00009   0.00220   0.16751
   D59       -0.00554  -0.00001  -0.00002  -0.00063  -0.00064  -0.00618
   D60        3.11080   0.00001   0.00020  -0.00050  -0.00031   3.11049
   D61       -3.12560  -0.00001  -0.00095  -0.00008  -0.00103  -3.12662
   D62       -0.00926   0.00001  -0.00074   0.00005  -0.00069  -0.00995
   D63        0.00226  -0.00001   0.00009  -0.00007   0.00002   0.00227
   D64        2.93915   0.00000  -0.00231   0.00006  -0.00227   2.93688
   D65       -3.11393  -0.00003  -0.00013  -0.00020  -0.00032  -3.11425
   D66       -0.17703  -0.00002  -0.00252  -0.00007  -0.00261  -0.17964
   D67       -1.94672  -0.00005  -0.00460   0.00051  -0.00409  -1.95082
   D68        1.16860   0.00006  -0.00291   0.00256  -0.00035   1.16825
   D69        2.82573   0.00001  -0.00414   0.00170  -0.00244   2.82329
   D70       -0.42208  -0.00005  -0.00301   0.00139  -0.00162  -0.42370
   D71        1.42730  -0.00003  -0.00170   0.00038  -0.00132   1.42599
   D72       -1.74056   0.00008  -0.00001   0.00243   0.00243  -1.73813
   D73       -0.08343   0.00003  -0.00123   0.00157   0.00033  -0.08309
   D74        2.95195  -0.00003  -0.00011   0.00126   0.00116   2.95310
   D75       -1.06142   0.00000   0.00022   0.00040   0.00062  -1.06080
   D76        3.09490   0.00000  -0.00005   0.00024   0.00019   3.09509
   D77        1.07207  -0.00001  -0.00009   0.00032   0.00023   1.07231
   D78        1.04748   0.00001   0.00019   0.00045   0.00064   1.04812
   D79       -1.07939   0.00000  -0.00007   0.00029   0.00022  -1.07918
   D80       -3.10222   0.00000  -0.00012   0.00038   0.00026  -3.10196
   D81        3.13674   0.00001   0.00032   0.00049   0.00081   3.13755
   D82        1.00987   0.00000   0.00006   0.00034   0.00039   1.01026
   D83       -1.01295   0.00000   0.00001   0.00042   0.00043  -1.01252
   D84        0.09989   0.00002   0.00623   0.00504   0.01127   0.11116
   D85       -3.03585   0.00001   0.00484   0.00391   0.00875  -3.02710
   D86        2.22420   0.00001   0.00648   0.00519   0.01167   2.23587
   D87       -0.91154   0.00000   0.00510   0.00405   0.00915  -0.90239
   D88       -2.02900   0.00002   0.00651   0.00516   0.01167  -2.01734
   D89        1.11844   0.00001   0.00513   0.00402   0.00914   1.12759
   D90       -3.13533   0.00002  -0.00112  -0.00021  -0.00133  -3.13666
   D91       -0.00759  -0.00002  -0.00163  -0.00097  -0.00260  -0.01019
   D92        0.00118   0.00004   0.00008   0.00078   0.00086   0.00204
   D93        3.12892  -0.00001  -0.00043   0.00002  -0.00041   3.12851
   D94        3.13438  -0.00002   0.00116   0.00008   0.00124   3.13562
   D95        0.01160   0.00000   0.00141   0.00070   0.00211   0.01371
   D96       -0.00275  -0.00003   0.00010  -0.00079  -0.00068  -0.00344
   D97       -3.12553  -0.00001   0.00036  -0.00017   0.00019  -3.12534
   D98        0.00085  -0.00003  -0.00025  -0.00048  -0.00073   0.00012
   D99        3.06359  -0.00003   0.00196   0.00017   0.00213   3.06572
   D100      -3.12811   0.00001   0.00022   0.00021   0.00042  -3.12769
   D101      -0.06537   0.00001   0.00243   0.00086   0.00328  -0.06209
   D102       0.00344   0.00001  -0.00027   0.00052   0.00026   0.00369
   D103      -3.11177   0.00000  -0.00025   0.00028   0.00003  -3.11174
   D104       3.12617  -0.00001  -0.00052  -0.00010  -0.00062   3.12555
   D105       0.01096  -0.00001  -0.00050  -0.00034  -0.00084   0.01012
   D106      -0.00261   0.00001   0.00031  -0.00003   0.00028  -0.00233
   D107      -3.05829   0.00002  -0.00205  -0.00080  -0.00285  -3.06114
   D108       3.11271   0.00002   0.00030   0.00021   0.00051   3.11322
   D109       0.05704   0.00002  -0.00206  -0.00056  -0.00262   0.05442
   D110       0.32917   0.00004  -0.00098  -0.00179  -0.00279   0.32639
   D111       1.92978   0.00003  -0.00103  -0.00126  -0.00229   1.92749
   D112      -2.91533   0.00001  -0.00186  -0.00162  -0.00348  -2.91881
   D113      -1.30215  -0.00004  -0.00305  -0.00293  -0.00598  -1.30813
   D114      -2.91067   0.00004   0.00174  -0.00094   0.00078  -2.90988
   D115      -1.31006   0.00003   0.00170  -0.00042   0.00128  -1.30878
   D116       0.12802   0.00001   0.00086  -0.00077   0.00009   0.12811
   D117       1.74120  -0.00004  -0.00033  -0.00209  -0.00241   1.73879
   D118       0.15859   0.00000   0.00272   0.00195   0.00468   0.16327
   D119      -2.11920  -0.00007   0.00361   0.00255   0.00617  -2.11303
   D120       0.00592  -0.00002   0.00031   0.00177   0.00210   0.00802
   D121      -1.62569   0.00000   0.00052   0.00101   0.00154  -1.62415
   D122      -3.02828   0.00000   0.00109   0.00137   0.00246  -3.02582
   D123       1.65343   0.00009   0.00199   0.00294   0.00493   1.65837
   D124      -2.11223  -0.00002   0.00136   0.00241   0.00380  -2.10843
   D125       2.53935   0.00001   0.00157   0.00165   0.00323   2.54258
   D126       1.13675   0.00001   0.00214   0.00201   0.00416   1.14091
   D127      -0.46472   0.00009   0.00304   0.00358   0.00663  -0.45809
   D128       0.87692  -0.00001   0.00127   0.00053   0.00180   0.87872
   D129      -2.28300   0.00000   0.00122   0.00090   0.00213  -2.28087
   D130       0.10237  -0.00002  -0.00060  -0.00021  -0.00081   0.10157
   D131      -3.09687   0.00000  -0.00082   0.00034  -0.00048  -3.09734
   D132      -3.02153  -0.00003  -0.00055  -0.00056  -0.00112  -3.02265
   D133       0.06241  -0.00001  -0.00077  -0.00002  -0.00079   0.06162
   D134      -1.12337   0.00000  -0.00030   0.00018  -0.00012  -1.12349
   D135       0.91899  -0.00001  -0.00023   0.00014  -0.00009   0.91890
   D136       3.04869  -0.00001  -0.00033   0.00013  -0.00020   3.04849
   D137       2.00080   0.00001  -0.00035   0.00054   0.00018   2.00098
   D138      -2.24003   0.00000  -0.00028   0.00050   0.00022  -2.23981
   D139      -0.11032   0.00000  -0.00038   0.00048   0.00010  -0.11022
   D140       3.05153   0.00004  -0.00044  -0.00088  -0.00130   3.05022
   D141       1.22893   0.00000   0.00024  -0.00112  -0.00088   1.22804
   D142      -1.48153  -0.00017  -0.00063  -0.00015  -0.00079  -1.48232
   D143      -0.18497   0.00005  -0.00072  -0.00007  -0.00079  -0.18576
   D144      -0.10153   0.00000   0.00147   0.00179   0.00325  -0.09828
   D145      -1.57654   0.00000   0.00042  -0.00147  -0.00105  -1.57759
   D146       0.44344   0.00001   0.00010  -0.00184  -0.00174   0.44170
   D147       2.52440   0.00000   0.00061  -0.00175  -0.00114   2.52327
   D148       1.62271  -0.00002   0.00063  -0.00201  -0.00138   1.62133
   D149      -2.64050  -0.00001   0.00031  -0.00238  -0.00207  -2.64256
   D150      -0.55953  -0.00002   0.00083  -0.00229  -0.00146  -0.56099
   D151       0.70089   0.00008  -0.00089  -0.00110  -0.00199   0.69890
   D152      -2.50705   0.00006  -0.00103  -0.00136  -0.00239  -2.50944
   D153      -1.37403   0.00004  -0.00069  -0.00082  -0.00151  -1.37554
   D154       1.70122   0.00003  -0.00083  -0.00108  -0.00191   1.69930
   D155       2.86066   0.00003  -0.00102  -0.00087  -0.00189   2.85877
   D156      -0.34727   0.00002  -0.00116  -0.00113  -0.00230  -0.34957
   D157       0.86480  -0.00006   0.00131   0.00088   0.00220   0.86700
   D158      -2.20521  -0.00005   0.00147   0.00116   0.00263  -2.20258
   D159       0.00075  -0.00001  -0.00113   0.00017  -0.00096  -0.00022
   D160      -2.93905  -0.00005   0.00020  -0.00032  -0.00013  -2.93917
   D161       3.07428  -0.00003  -0.00127  -0.00011  -0.00138   3.07290
   D162       0.13449  -0.00006   0.00006  -0.00060  -0.00054   0.13395
   D163      -2.64715   0.00000   0.00002   0.00032   0.00034  -2.64681
   D164       0.56534  -0.00012  -0.00140  -0.00173  -0.00313   0.56220
   D165      -1.12392  -0.00004  -0.00041  -0.00081  -0.00122  -1.12514
   D166       2.13464   0.00002  -0.00136  -0.00043  -0.00179   2.13285
   D167      -2.91249   0.00003   0.00110  -0.00010   0.00100  -2.91149
   D168      -0.84238   0.00004   0.00101   0.00006   0.00107  -0.84131
   D169       1.27549  -0.00002   0.00090  -0.00011   0.00079   1.27628
   D170       0.42915   0.00000   0.00238  -0.00057   0.00181   0.43096
   D171       2.49926   0.00001   0.00230  -0.00041   0.00188   2.50114
   D172      -1.66605  -0.00005   0.00219  -0.00058   0.00161  -1.66445
   D173       3.12455  -0.00004   0.00182   0.00261   0.00442   3.12897
   D174      -1.33723  -0.00001   0.00114   0.00295   0.00410  -1.33313
   D175       1.37777   0.00015   0.00191   0.00181   0.00373   1.38151
   D176       0.06621  -0.00007   0.00211   0.00180   0.00392   0.07012
   D177       1.08237  -0.00001   0.00219   0.00035   0.00254   1.08491
   D178       3.12450   0.00002   0.00174   0.00051   0.00224   3.12674
   D179      -1.03164   0.00002   0.00167   0.00036   0.00203  -1.02961
   D180      -0.91514  -0.00003   0.00202   0.00039   0.00240  -0.91273
   D181       1.12699   0.00001   0.00156   0.00055   0.00211   1.12910
   D182      -3.02915   0.00001   0.00149   0.00040   0.00189  -3.02726
   D183      -3.02558   0.00000   0.00199   0.00045   0.00244  -3.02314
   D184      -0.98345   0.00003   0.00153   0.00061   0.00214  -0.98131
   D185       1.14359   0.00003   0.00146   0.00047   0.00193   1.14552
   D186      -3.06325   0.00001   0.00418  -0.00007   0.00410  -3.05914
   D187      -0.97834   0.00002   0.00413  -0.00001   0.00412  -0.97421
   D188       1.12345   0.00002   0.00448   0.00007   0.00454   1.12799
   D189      -1.05523   0.00000   0.00423  -0.00017   0.00406  -1.05117
   D190       1.02968   0.00000   0.00419  -0.00011   0.00408   1.03376
   D191       3.13147   0.00001   0.00453  -0.00004   0.00450   3.13597
   D192       1.03981   0.00000   0.00445  -0.00020   0.00425   1.04406
   D193       3.12472   0.00000   0.00441  -0.00014   0.00427   3.12899
   D194      -1.05667   0.00000   0.00475  -0.00006   0.00469  -1.05199
   D195      -2.63847   0.00002   0.00014  -0.00067  -0.00054  -2.63901
   D196       0.53023   0.00004  -0.00002  -0.00051  -0.00054   0.52969
   D197       1.49490   0.00000  -0.00038  -0.00089  -0.00127   1.49363
   D198      -1.61958   0.00002  -0.00054  -0.00073  -0.00127  -1.62085
   D199      -0.47931  -0.00001   0.00012  -0.00082  -0.00070  -0.48001
   D200       2.68939   0.00000  -0.00004  -0.00066  -0.00069   2.68870
   D201      -3.02252   0.00000  -0.00066  -0.00191  -0.00257  -3.02510
   D202       0.09135  -0.00002  -0.00050  -0.00208  -0.00258   0.08878
   D203       0.02483  -0.00002  -0.00187   0.00016  -0.00172   0.02312
   D204       2.97388  -0.00009  -0.00184   0.00015  -0.00169   2.97219
   D205      -3.08916   0.00000  -0.00203   0.00033  -0.00170  -3.09087
   D206      -0.14011  -0.00007  -0.00200   0.00032  -0.00168  -0.14179
         Item               Value     Threshold  Converged?
 Maximum Force            0.000236     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.042391     0.001800     NO 
 RMS     Displacement     0.007310     0.001200     NO 
 Predicted change in Energy=-4.200762D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.613323   -1.262406    0.913756
      2          6           0        6.121416   -0.081688    0.059214
      3          6           0        5.182588    1.141763    0.099151
      4          6           0        3.844866    0.906208   -0.600125
      5          8           0        3.710042    0.084120   -1.553294
      6          8           0        2.821265    1.652286   -0.143899
      7          6           0        2.481533   -4.948329   -1.601987
      8          6           0        1.220149   -4.939815   -2.491100
      9          6           0        0.365346   -3.720639   -2.270286
     10          6           0        0.433821   -2.689572   -1.347582
     11          7           0       -0.743029   -3.407551   -3.077749
     12          6           0       -1.292340   -2.227506   -2.641907
     13          7           0       -0.599009   -1.769724   -1.591077
     14          6           0       -4.516507   -3.398845    2.523834
     15          6           0       -4.857741   -1.906667    2.719301
     16          6           0       -3.933420   -0.990637    1.961705
     17          6           0       -2.920852   -1.229797    1.045543
     18          7           0       -3.968978    0.407901    2.095622
     19          6           0       -3.003673    0.957601    1.285127
     20          7           0       -2.353516   -0.014004    0.634613
     21          1           0        4.639825   -1.612649    0.546512
     22          1           0        5.507176   -0.970969    1.969574
     23          1           0        6.311761   -2.108035    0.871535
     24          1           0        7.117575    0.223816    0.409940
     25          1           0        6.226255   -0.407936   -0.982647
     26          1           0        4.984209    1.461474    1.130198
     27          1           0        5.661982    1.994326   -0.406658
     28          1           0        3.107409   -4.069720   -1.796699
     29          1           0        3.079237   -5.844341   -1.802766
     30          1           0        2.216626   -4.953761   -0.537395
     31          1           0        1.524020   -4.984561   -3.547779
     32          1           0        0.630496   -5.848690   -2.296789
     33          1           0        1.143567   -2.523968   -0.554961
     34          1           0       -1.068587   -3.954974   -3.864453
     35          1           0       -2.137355   -1.735584   -3.095121
     36          1           0       -4.595247   -3.690007    1.469124
     37          1           0       -3.499236   -3.621113    2.867764
     38          1           0       -5.211254   -4.023814    3.095597
     39          1           0       -4.814689   -1.664119    3.791822
     40          1           0       -5.896574   -1.728845    2.402366
     41          1           0       -2.558802   -2.172027    0.669956
     42          1           0       -4.591853    0.923818    2.704126
     43          1           0       -2.783783    2.009288    1.203487
     44          8           0        0.925162    0.978607   -1.492033
     45          1           0        1.423242    0.431951   -2.138102
     46          1           0        1.820598    1.373579   -0.775111
     47          6           0       -2.764828    1.973041   -2.341823
     48          8           0       -2.099765    0.906505   -2.162552
     49          7           0       -2.187915    3.207833   -2.278342
     50          6           0       -0.746425    3.415440   -2.123795
     51          6           0       -0.272093    3.512808   -0.667035
     52          8           0       -0.758398    2.751193    0.234337
     53          7           0        0.732529    4.387723   -0.436688
     54          1           0       -0.210797    2.538508   -2.513938
     55          1           0       -0.454304    4.302994   -2.695983
     56          1           0       -2.781116    4.021446   -2.392081
     57          1           0        1.101124    4.912295   -1.222453
     58          6           0        1.487599    4.447303    0.830242
     59          1           0        2.069170    5.373406    0.850032
     60          1           0        0.789104    4.454747    1.673115
     61          1           0        2.160834    3.584072    0.898149
     62          6           0       -4.246242    1.918668   -2.661559
     63          1           0       -4.383988    1.428118   -3.632269
     64          1           0       -4.753940    1.305463   -1.910118
     65          1           0       -4.717186    2.906113   -2.700405
     66         30           0       -0.679625    0.105635   -0.660762
     67          6           0        1.887007   -0.365002    4.485642
     68          1           0        2.126243    0.699047    4.641876
     69          1           0        2.707297   -0.917830    4.962328
     70          6           0        1.902709   -0.713306    2.979174
     71          1           0        2.908564   -0.549131    2.564453
     72          1           0        1.678616   -1.776362    2.835546
     73          8           0        0.496818   -0.493423    1.019063
     74          6           0        0.944780    0.057416    2.079724
     75          7           0        0.610658    1.328418    2.407748
     76          1           0        1.009779    1.762875    3.228424
     77          1           0        0.090193    1.909828    1.742029
     78          6           0        0.560161   -0.721783    5.190216
     79          1           0        0.356750   -1.797798    5.110694
     80          1           0        0.603148   -0.468148    6.256524
     81          1           0       -0.290564   -0.185883    4.748969
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932995      0.0765623      0.0696993
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.5698652583 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33013 LenP2D=  118783.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001994    0.000238   -0.000630 Ang=   0.24 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98559922     A.U. after    9 cycles
            NFock=  9  Conv=0.68D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33013 LenP2D=  118783.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001756   -0.000054494   -0.000014148
      3        6           0.000055953    0.000032287   -0.000033223
      4        6          -0.000061395    0.000036800    0.000137584
      5        8          -0.000145367   -0.000026360   -0.000114054
      6        8           0.000031214   -0.000059692    0.000023254
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000026480   -0.000012790    0.000000150
      9        6           0.000049038   -0.000066334    0.000027221
     10        6           0.000041526    0.000132796   -0.000005709
     11        7          -0.000038202    0.000043565    0.000013701
     12        6           0.000007317    0.000049769    0.000062217
     13        7          -0.000087428   -0.000059321   -0.000086368
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000020038   -0.000011284    0.000028153
     16        6           0.000056919    0.000098859   -0.000049166
     17        6          -0.000049654   -0.000023379    0.000031717
     18        7          -0.000005291   -0.000067014   -0.000009024
     19        6          -0.000080396   -0.000002998    0.000014622
     20        7           0.000146938   -0.000017497    0.000031079
     21        1          -0.000001830   -0.000013061   -0.000010200
     22        1           0.000003742   -0.000005402   -0.000004509
     23        1          -0.000009852   -0.000000689   -0.000000350
     24        1          -0.000003887    0.000002826   -0.000009308
     25        1           0.000002993    0.000010142   -0.000000448
     26        1          -0.000024919   -0.000001684    0.000003516
     27        1          -0.000006732   -0.000013461    0.000027688
     28        1           0.000000680    0.000007589    0.000009413
     29        1           0.000003992    0.000007306    0.000001299
     30        1           0.000005256   -0.000001830   -0.000000891
     31        1          -0.000017300    0.000003629   -0.000010574
     32        1          -0.000000666    0.000006468    0.000002852
     33        1          -0.000023440   -0.000015262    0.000022311
     34        1          -0.000002978    0.000003864    0.000006888
     35        1           0.000017914   -0.000014784   -0.000031345
     36        1           0.000002161    0.000004264   -0.000001739
     37        1           0.000003658   -0.000000251    0.000000799
     38        1           0.000006232    0.000005208   -0.000005206
     39        1          -0.000005797   -0.000003419   -0.000000367
     40        1           0.000006623    0.000004188   -0.000001154
     41        1           0.000003231   -0.000002285   -0.000017349
     42        1          -0.000006878   -0.000004872   -0.000001688
     43        1           0.000030840    0.000022065    0.000003826
     44        8           0.000097510   -0.000103792    0.000280187
     45        1           0.000170116    0.000003533    0.000027739
     46        1          -0.000128473    0.000089651   -0.000195718
     47        6           0.000012255    0.000023397   -0.000034484
     48        8           0.000036488    0.000028078   -0.000009775
     49        7           0.000020733   -0.000001077    0.000043167
     50        6           0.000013711   -0.000027353   -0.000073190
     51        6          -0.000108454    0.000299999   -0.000009063
     52        8           0.000037852   -0.000223054   -0.000005527
     53        7           0.000054631   -0.000144758    0.000031901
     54        1          -0.000031152   -0.000033261    0.000034055
     55        1          -0.000014808   -0.000026028    0.000048852
     56        1           0.000000189   -0.000002330   -0.000029222
     57        1           0.000024599    0.000002086    0.000008865
     58        6          -0.000079962    0.000124148   -0.000077918
     59        1           0.000043430    0.000006646    0.000022869
     60        1           0.000002687   -0.000049083   -0.000006570
     61        1           0.000046957   -0.000042854   -0.000007479
     62        6           0.000008523   -0.000009864    0.000011074
     63        1          -0.000000988   -0.000003041   -0.000001032
     64        1          -0.000009047   -0.000003240   -0.000001372
     65        1          -0.000004508    0.000001864   -0.000001488
     66       30          -0.000112464    0.000075166   -0.000001140
     67        6          -0.000019098    0.000106713    0.000017432
     68        1           0.000017009   -0.000095370    0.000002551
     69        1           0.000010975   -0.000004151    0.000000849
     70        6          -0.000142897   -0.000080877    0.000044305
     71        1           0.000077989    0.000082351   -0.000025602
     72        1           0.000049073    0.000035728   -0.000054196
     73        8           0.000077068   -0.000000867   -0.000072679
     74        6          -0.000000722   -0.000136666    0.000038343
     75        7           0.000070109    0.000264250    0.000009600
     76        1          -0.000004948   -0.000048992    0.000000207
     77        1          -0.000095876   -0.000123075   -0.000050998
     78        6           0.000013690   -0.000087675    0.000004824
     79        1          -0.000033650    0.000061387   -0.000002518
     80        1           0.000030768    0.000026915    0.000012554
     81        1           0.000003064   -0.000001706   -0.000051353
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000299999 RMS     0.000059522

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000199028 RMS     0.000036970
 Search for a local minimum.
 Step number  43 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43
 DE= -1.36D-05 DEPred=-4.20D-06 R= 3.25D+00
 TightC=F SS=  1.41D+00  RLast= 5.56D-02 DXNew= 2.1213D+00 1.6681D-01
 Trust test= 3.25D+00 RLast= 5.56D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU=  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00075   0.00144   0.00173   0.00203   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00271   0.00297   0.00360
     Eigenvalues ---    0.00399   0.00436   0.00528   0.00549   0.00561
     Eigenvalues ---    0.00662   0.00949   0.00991   0.01017   0.01063
     Eigenvalues ---    0.01278   0.01299   0.01373   0.01456   0.01525
     Eigenvalues ---    0.01539   0.01646   0.01793   0.01802   0.01872
     Eigenvalues ---    0.01929   0.01954   0.02015   0.02155   0.02198
     Eigenvalues ---    0.02223   0.02249   0.02293   0.02464   0.02630
     Eigenvalues ---    0.02732   0.02923   0.03108   0.03339   0.03421
     Eigenvalues ---    0.03443   0.03487   0.03498   0.03655   0.03846
     Eigenvalues ---    0.04042   0.04142   0.04147   0.04584   0.04726
     Eigenvalues ---    0.04837   0.05150   0.05199   0.05383   0.05395
     Eigenvalues ---    0.05403   0.05421   0.05429   0.05484   0.05497
     Eigenvalues ---    0.05518   0.05529   0.05545   0.05702   0.05721
     Eigenvalues ---    0.06020   0.06546   0.06785   0.06906   0.07227
     Eigenvalues ---    0.07492   0.07539   0.07683   0.07767   0.08323
     Eigenvalues ---    0.08489   0.08569   0.08640   0.09243   0.09371
     Eigenvalues ---    0.09411   0.09502   0.09648   0.09670   0.09950
     Eigenvalues ---    0.10173   0.10417   0.10598   0.11696   0.12179
     Eigenvalues ---    0.12497   0.12844   0.12890   0.12896   0.13172
     Eigenvalues ---    0.13278   0.13726   0.14091   0.14725   0.14822
     Eigenvalues ---    0.15696   0.15795   0.15856   0.15950   0.15963
     Eigenvalues ---    0.15980   0.15989   0.15992   0.15994   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16009   0.16012   0.16015   0.16019
     Eigenvalues ---    0.16037   0.16046   0.16098   0.16135   0.16162
     Eigenvalues ---    0.16211   0.16337   0.16589   0.17286   0.18901
     Eigenvalues ---    0.20176   0.21012   0.21352   0.21753   0.21909
     Eigenvalues ---    0.22028   0.22173   0.22477   0.22636   0.22885
     Eigenvalues ---    0.22986   0.23255   0.23511   0.23603   0.24131
     Eigenvalues ---    0.24804   0.24855   0.25032   0.25412   0.26327
     Eigenvalues ---    0.27705   0.27883   0.27994   0.28084   0.28251
     Eigenvalues ---    0.28321   0.28650   0.29283   0.29693   0.29778
     Eigenvalues ---    0.30743   0.31555   0.31754   0.32345   0.33586
     Eigenvalues ---    0.33631   0.33662   0.33672   0.33755   0.33761
     Eigenvalues ---    0.33778   0.33854   0.33913   0.33983   0.34002
     Eigenvalues ---    0.34034   0.34040   0.34052   0.34068   0.34095
     Eigenvalues ---    0.34111   0.34141   0.34166   0.34173   0.34278
     Eigenvalues ---    0.34287   0.34301   0.34323   0.34348   0.34732
     Eigenvalues ---    0.35242   0.35700   0.36282   0.36304   0.36321
     Eigenvalues ---    0.36348   0.37126   0.37171   0.37243   0.37253
     Eigenvalues ---    0.37338   0.37686   0.37919   0.39316   0.39534
     Eigenvalues ---    0.40593   0.42428   0.42830   0.45164   0.45293
     Eigenvalues ---    0.45474   0.45605   0.45622   0.45665   0.48079
     Eigenvalues ---    0.48167   0.48749   0.49044   0.49213   0.49907
     Eigenvalues ---    0.52460   0.54921   0.55423   0.56343   0.56781
     Eigenvalues ---    0.71396   0.73032   0.74960   0.793421000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.42292163D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.42619   -0.08746   -0.58947   -0.02421    0.27495
 Iteration  1 RMS(Cart)=  0.00727906 RMS(Int)=  0.00001048
 Iteration  2 RMS(Cart)=  0.00001726 RMS(Int)=  0.00000378
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000378
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00002   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00005   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00004   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00004   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00004   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00002   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91685  -0.00003   0.00005  -0.00005   0.00000   2.91686
    R2        2.07460   0.00000  -0.00002  -0.00005  -0.00008   2.07453
    R3        2.07952   0.00000   0.00000   0.00001   0.00001   2.07953
    R4        2.07413   0.00001  -0.00004   0.00003  -0.00001   2.07412
    R5        2.91522   0.00000  -0.00012   0.00008  -0.00003   2.91519
    R6        2.07756   0.00001   0.00000   0.00000   0.00000   2.07756
    R7        2.07259   0.00000   0.00001   0.00000   0.00001   2.07260
    R8        2.88700  -0.00004  -0.00009  -0.00009  -0.00018   2.88682
    R9        2.07408  -0.00001  -0.00001  -0.00002  -0.00004   2.07404
   R10        2.08087   0.00000   0.00001  -0.00002   0.00000   2.08087
   R11        2.39223  -0.00008  -0.00018  -0.00037  -0.00055   2.39168
   R12        2.54415   0.00003   0.00028   0.00041   0.00069   2.54484
   R13        4.50867   0.00013   0.00390   0.00873   0.01262   4.52128
   R14        2.29696  -0.00003  -0.00152  -0.00517  -0.00669   2.29027
   R15        2.91636   0.00003   0.00010  -0.00003   0.00008   2.91644
   R16        2.07146   0.00001  -0.00001   0.00002   0.00001   2.07147
   R17        2.07044  -0.00001  -0.00001  -0.00002  -0.00003   2.07041
   R18        2.07316   0.00000   0.00000   0.00001   0.00001   2.07317
   R19        2.84455   0.00003   0.00006  -0.00004   0.00002   2.84457
   R20        2.07948   0.00000   0.00000   0.00000   0.00000   2.07948
   R21        2.07999  -0.00001  -0.00004   0.00001  -0.00003   2.07996
   R22        2.61792   0.00006   0.00003   0.00004   0.00006   2.61798
   R23        2.65808   0.00000   0.00008  -0.00003   0.00005   2.65814
   R24        2.65380  -0.00005  -0.00017  -0.00007  -0.00024   2.65357
   R25        2.03478   0.00000   0.00000   0.00002   0.00002   2.03481
   R26        2.59396  -0.00001   0.00004  -0.00003   0.00001   2.59397
   R27        1.91279   0.00000   0.00000   0.00001   0.00001   1.91280
   R28        2.53147   0.00003   0.00005   0.00005   0.00010   2.53157
   R29        2.03656   0.00000  -0.00002   0.00001   0.00000   2.03656
   R30        3.95895  -0.00004  -0.00029  -0.00050  -0.00080   3.95815
   R31        2.91609  -0.00002   0.00001  -0.00002  -0.00001   2.91608
   R32        2.07301   0.00000  -0.00001   0.00000  -0.00001   2.07300
   R33        2.07227   0.00000  -0.00002   0.00000  -0.00002   2.07225
   R34        2.07024   0.00000  -0.00001   0.00001   0.00000   2.07024
   R35        2.84555  -0.00005   0.00002  -0.00008  -0.00005   2.84550
   R36        2.07954   0.00000  -0.00003   0.00000  -0.00003   2.07952
   R37        2.07977   0.00001   0.00000   0.00002   0.00002   2.07979
   R38        2.61974   0.00001   0.00005  -0.00003   0.00003   2.61977
   R39        2.65579  -0.00007  -0.00001  -0.00011  -0.00012   2.65567
   R40        2.65161  -0.00004   0.00003  -0.00001   0.00002   2.65163
   R41        2.03525  -0.00001  -0.00002   0.00000  -0.00002   2.03523
   R42        2.59855   0.00002   0.00001   0.00002   0.00003   2.59858
   R43        1.91266   0.00000   0.00000  -0.00001  -0.00001   1.91265
   R44        2.52820  -0.00001  -0.00008   0.00004  -0.00005   2.52815
   R45        2.03623   0.00002   0.00006   0.00000   0.00006   2.03628
   R46        4.00614   0.00002  -0.00062   0.00034  -0.00027   4.00587
   R47        1.85571  -0.00001  -0.00010  -0.00013  -0.00023   1.85548
   R48        2.29256   0.00020   0.00144   0.00483   0.00627   2.29883
   R49        3.79286   0.00002   0.00002  -0.00093  -0.00091   3.79195
   R50        2.39924  -0.00003   0.00004  -0.00001   0.00004   2.39928
   R51        2.57833  -0.00002  -0.00011   0.00002  -0.00009   2.57824
   R52        2.86577   0.00000   0.00000   0.00002   0.00001   2.86578
   R53        4.18887   0.00000   0.00080   0.00065   0.00145   4.19032
   R54        2.76758   0.00003   0.00010  -0.00012  -0.00002   2.76756
   R55        1.91487   0.00000   0.00000   0.00000   0.00001   1.91488
   R56        2.90097   0.00001  -0.00013   0.00006  -0.00007   2.90091
   R57        2.07708   0.00006   0.00006   0.00012   0.00018   2.07726
   R58        2.07051   0.00000  -0.00004   0.00003  -0.00001   2.07050
   R59        2.41192   0.00010   0.00006  -0.00001   0.00005   2.41197
   R60        2.55484  -0.00012  -0.00004  -0.00004  -0.00008   2.55476
   R61        5.27988  -0.00006   0.00011   0.01005   0.01016   5.29004
   R62        1.91643   0.00000   0.00001  -0.00001   0.00000   1.91644
   R63        2.78937   0.00005   0.00014  -0.00008   0.00006   2.78943
   R64        2.06688  -0.00002  -0.00001  -0.00004  -0.00005   2.06684
   R65        2.06870   0.00001  -0.00006   0.00003  -0.00003   2.06866
   R66        2.07270   0.00000   0.00003  -0.00005  -0.00001   2.07268
   R67        2.07172   0.00000  -0.00001  -0.00001  -0.00002   2.07171
   R68        2.06875   0.00000   0.00000   0.00001   0.00001   2.06875
   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06866
   R70        4.03743   0.00006  -0.00024  -0.00021  -0.00046   4.03697
   R71        2.08200  -0.00009  -0.00025  -0.00002  -0.00027   2.08173
   R72        2.07502  -0.00001  -0.00009   0.00003  -0.00006   2.07496
   R73        2.92206   0.00002  -0.00021   0.00005  -0.00016   2.92190
   R74        2.91792   0.00003  -0.00011   0.00009  -0.00001   2.91791
   R75        2.07929  -0.00006  -0.00002  -0.00006  -0.00007   2.07922
   R76        2.07090  -0.00004   0.00004  -0.00008  -0.00004   2.07086
   R77        2.87875  -0.00001  -0.00006   0.00005  -0.00001   2.87874
   R78        2.41197   0.00006   0.00009  -0.00005   0.00004   2.41201
   R79        2.55964   0.00009  -0.00004   0.00018   0.00014   2.55978
   R80        1.90999  -0.00001  -0.00014   0.00005  -0.00008   1.90991
   R81        1.93833  -0.00016  -0.00016   0.00001  -0.00015   1.93818
   R82        2.07484  -0.00006  -0.00016  -0.00004  -0.00019   2.07464
   R83        2.07284  -0.00001  -0.00014   0.00003  -0.00011   2.07273
   R84        2.07493  -0.00001  -0.00005   0.00001  -0.00005   2.07489
    A1        1.92916   0.00003   0.00007   0.00006   0.00013   1.92929
    A2        1.93944   0.00001  -0.00004   0.00003   0.00000   1.93943
    A3        1.93755  -0.00001  -0.00007  -0.00003  -0.00010   1.93745
    A4        1.89643  -0.00001  -0.00009   0.00001  -0.00009   1.89634
    A5        1.88137   0.00000   0.00006   0.00002   0.00009   1.88146
    A6        1.87794   0.00000   0.00006  -0.00010  -0.00004   1.87790
    A7        1.97360  -0.00001  -0.00012   0.00006  -0.00006   1.97354
    A8        1.91157   0.00001   0.00004   0.00003   0.00007   1.91164
    A9        1.90692   0.00000  -0.00003  -0.00002  -0.00005   1.90687
   A10        1.89947   0.00000   0.00004  -0.00006  -0.00002   1.89945
   A11        1.89513   0.00000   0.00006   0.00001   0.00007   1.89520
   A12        1.87454   0.00000   0.00002  -0.00004  -0.00002   1.87451
   A13        1.98095  -0.00006  -0.00006  -0.00027  -0.00034   1.98061
   A14        1.94479   0.00000  -0.00004   0.00001  -0.00003   1.94476
   A15        1.91474   0.00001   0.00025  -0.00009   0.00016   1.91490
   A16        1.89297   0.00003  -0.00011   0.00015   0.00005   1.89302
   A17        1.86537   0.00002   0.00000   0.00014   0.00014   1.86552
   A18        1.85946   0.00000  -0.00004   0.00009   0.00005   1.85951
   A19        2.13889  -0.00002   0.00029   0.00016   0.00044   2.13933
   A20        2.00997   0.00000  -0.00043  -0.00017  -0.00059   2.00938
   A21        2.13419   0.00003   0.00015   0.00000   0.00016   2.13434
   A22        1.76396   0.00000  -0.00077  -0.00098  -0.00174   1.76222
   A23        1.89957   0.00004   0.00070   0.00103   0.00173   1.90130
   A24        1.93898  -0.00001  -0.00009  -0.00006  -0.00014   1.93883
   A25        1.92285   0.00000   0.00009  -0.00015  -0.00006   1.92279
   A26        1.94092   0.00000   0.00000   0.00003   0.00003   1.94095
   A27        1.88753   0.00000  -0.00012  -0.00001  -0.00013   1.88740
   A28        1.89042   0.00001   0.00009   0.00009   0.00018   1.89060
   A29        1.88127   0.00000   0.00002   0.00011   0.00014   1.88141
   A30        1.96503   0.00004   0.00010   0.00002   0.00012   1.96515
   A31        1.90424  -0.00002  -0.00014  -0.00008  -0.00023   1.90401
   A32        1.90880  -0.00001   0.00006   0.00002   0.00008   1.90888
   A33        1.90775  -0.00001   0.00002  -0.00005  -0.00002   1.90773
   A34        1.91631  -0.00001  -0.00005   0.00000  -0.00005   1.91626
   A35        1.85863   0.00001   0.00001   0.00009   0.00010   1.85873
   A36        2.30831   0.00001   0.00005  -0.00004   0.00001   2.30832
   A37        2.14545   0.00000   0.00004  -0.00001   0.00004   2.14549
   A38        1.82930  -0.00001  -0.00009   0.00003  -0.00006   1.82924
   A39        1.91311   0.00000   0.00009  -0.00002   0.00006   1.91317
   A40        2.26183  -0.00003  -0.00037  -0.00004  -0.00041   2.26142
   A41        2.10793   0.00003   0.00028   0.00008   0.00036   2.10828
   A42        1.90119   0.00000   0.00003  -0.00001   0.00002   1.90121
   A43        2.18858   0.00000  -0.00007   0.00004  -0.00003   2.18855
   A44        2.19321   0.00000   0.00005  -0.00002   0.00003   2.19324
   A45        1.91318   0.00000  -0.00006   0.00000  -0.00006   1.91311
   A46        2.18053   0.00002   0.00012   0.00001   0.00013   2.18066
   A47        2.18918  -0.00002  -0.00005  -0.00001  -0.00006   2.18912
   A48        1.86798   0.00001   0.00003   0.00002   0.00005   1.86802
   A49        2.13844   0.00011   0.00105  -0.00004   0.00099   2.13943
   A50        2.25794  -0.00013  -0.00165  -0.00005  -0.00168   2.25626
   A51        1.94182   0.00000  -0.00005   0.00001  -0.00004   1.94178
   A52        1.94057   0.00001   0.00001   0.00004   0.00005   1.94062
   A53        1.92335  -0.00001  -0.00005  -0.00003  -0.00007   1.92328
   A54        1.89055   0.00000   0.00005  -0.00002   0.00003   1.89058
   A55        1.88059   0.00001   0.00001  -0.00007  -0.00006   1.88053
   A56        1.88491   0.00000   0.00003   0.00006   0.00009   1.88500
   A57        1.97010  -0.00004  -0.00004  -0.00007  -0.00010   1.97000
   A58        1.90491   0.00001   0.00004   0.00005   0.00009   1.90501
   A59        1.90550   0.00002  -0.00006   0.00001  -0.00005   1.90545
   A60        1.90949   0.00001   0.00011   0.00001   0.00012   1.90961
   A61        1.91371   0.00001  -0.00005   0.00000  -0.00006   1.91365
   A62        1.85666   0.00000   0.00000   0.00000   0.00001   1.85666
   A63        2.31298  -0.00008  -0.00023  -0.00006  -0.00028   2.31270
   A64        2.14349   0.00005   0.00016   0.00006   0.00021   2.14370
   A65        1.82671   0.00003   0.00007   0.00000   0.00007   1.82678
   A66        1.91706  -0.00003  -0.00009  -0.00002  -0.00011   1.91695
   A67        2.24840   0.00000   0.00013  -0.00008   0.00006   2.24846
   A68        2.11763   0.00002  -0.00005   0.00009   0.00005   2.11767
   A69        1.90062  -0.00001  -0.00007   0.00008   0.00001   1.90064
   A70        2.18966   0.00000  -0.00001  -0.00002  -0.00003   2.18963
   A71        2.19272   0.00001   0.00007  -0.00006   0.00001   2.19273
   A72        1.91497  -0.00002   0.00005  -0.00010  -0.00005   1.91492
   A73        2.18717  -0.00001   0.00001   0.00002   0.00004   2.18721
   A74        2.18072   0.00003  -0.00005   0.00007   0.00001   2.18074
   A75        1.86541   0.00002   0.00004   0.00004   0.00008   1.86549
   A76        2.14969   0.00000  -0.00017   0.00009  -0.00006   2.14963
   A77        2.26508  -0.00002   0.00012  -0.00014  -0.00002   2.26505
   A78        1.76773   0.00000  -0.00019   0.00022   0.00004   1.76777
   A79        2.02184  -0.00007   0.00007  -0.00081  -0.00074   2.02110
   A80        2.07945   0.00008   0.00054   0.00021   0.00076   2.08021
   A81        1.98891   0.00003  -0.00033  -0.00186  -0.00219   1.98672
   A82        2.13198   0.00001  -0.00016   0.00003  -0.00012   2.13185
   A83        2.10756  -0.00003   0.00005  -0.00005   0.00000   2.10756
   A84        2.04352   0.00002   0.00011   0.00001   0.00012   2.04364
   A85        2.39612  -0.00001   0.00032  -0.00002   0.00030   2.39642
   A86        2.15242   0.00005  -0.00026  -0.00004  -0.00029   2.15212
   A87        2.06452  -0.00002   0.00018   0.00002   0.00020   2.06471
   A88        2.06488  -0.00003   0.00011   0.00005   0.00016   2.06503
   A89        1.99682  -0.00004  -0.00025   0.00003  -0.00022   1.99660
   A90        1.90614   0.00004  -0.00001  -0.00010  -0.00010   1.90603
   A91        1.89879  -0.00002   0.00012   0.00009   0.00021   1.89899
   A92        1.80993   0.00001  -0.00025  -0.00013  -0.00038   1.80955
   A93        1.94100   0.00004   0.00027   0.00012   0.00038   1.94138
   A94        1.90816  -0.00002   0.00012  -0.00003   0.00009   1.90825
   A95        2.11133  -0.00006  -0.00030   0.00003  -0.00027   2.11106
   A96        2.01787   0.00009   0.00017   0.00002   0.00019   2.01806
   A97        2.15193  -0.00003   0.00012  -0.00007   0.00004   2.15197
   A98        1.90501   0.00007   0.00019  -0.00226  -0.00207   1.90294
   A99        2.06327  -0.00004  -0.00005  -0.00004  -0.00009   2.06319
   A100       2.15613   0.00004   0.00013   0.00000   0.00014   2.15626
   A101       2.04680   0.00001  -0.00015   0.00009  -0.00005   2.04675
   A102       1.89833  -0.00004  -0.00004   0.00004   0.00000   1.89832
   A103       1.91212   0.00001  -0.00019   0.00002  -0.00017   1.91195
   A104       1.91278  -0.00002  -0.00004   0.00003  -0.00001   1.91277
   A105       1.89609   0.00002   0.00022   0.00005   0.00027   1.89636
   A106       1.91654   0.00006   0.00040   0.00000   0.00040   1.91695
   A107       1.92765  -0.00003  -0.00035  -0.00013  -0.00048   1.92717
   A108       1.90230   0.00000   0.00008   0.00000   0.00009   1.90239
   A109       1.90540  -0.00001  -0.00007  -0.00007  -0.00014   1.90526
   A110       1.97729   0.00000  -0.00005   0.00002  -0.00003   1.97726
   A111       1.87430   0.00000   0.00001  -0.00001  -0.00001   1.87430
   A112       1.89457   0.00000   0.00004   0.00003   0.00008   1.89465
   A113       1.90721   0.00001   0.00000   0.00002   0.00002   1.90724
   A114       1.82472   0.00005  -0.00008   0.00047   0.00040   1.82513
   A115       1.74636  -0.00016  -0.00097   0.00068  -0.00030   1.74605
   A116       1.61803   0.00000   0.00021   0.00105   0.00126   1.61929
   A117       1.64783   0.00006   0.00145   0.00085   0.00229   1.65013
   A118       1.49924  -0.00004  -0.00069  -0.00100  -0.00169   1.49755
   A119       1.40546  -0.00008   0.00042  -0.00106  -0.00064   1.40482
   A120       1.50928  -0.00006   0.00069  -0.00018   0.00052   1.50980
   A121       1.64537  -0.00003  -0.00095  -0.00058  -0.00153   1.64384
   A122       1.31128   0.00018   0.00049  -0.00023   0.00027   1.31155
   A123       1.57812   0.00012   0.00037   0.00083   0.00120   1.57932
   A124       1.42719  -0.00001  -0.00075  -0.00067  -0.00141   1.42578
   A125       1.59993  -0.00005  -0.00089  -0.00123  -0.00212   1.59781
   A126       1.83637   0.00000  -0.00015   0.00007  -0.00009   1.83628
   A127       1.93210   0.00001   0.00023   0.00005   0.00028   1.93238
   A128       1.92308  -0.00002   0.00013  -0.00002   0.00012   1.92319
   A129       1.87753  -0.00002   0.00032  -0.00017   0.00015   1.87768
   A130       1.90447  -0.00002  -0.00005  -0.00013  -0.00018   1.90429
   A131       1.98366   0.00004  -0.00046   0.00019  -0.00027   1.98339
   A132       1.92078   0.00001   0.00042  -0.00010   0.00031   1.92109
   A133       1.92210  -0.00004  -0.00014  -0.00001  -0.00014   1.92195
   A134       2.04304   0.00005  -0.00005  -0.00003  -0.00007   2.04296
   A135       1.85696   0.00005  -0.00011   0.00037   0.00027   1.85722
   A136       1.85127  -0.00006  -0.00012  -0.00023  -0.00035   1.85092
   A137       1.85961   0.00000  -0.00002   0.00003   0.00001   1.85962
   A138       2.38273  -0.00005   0.00075   0.00029   0.00104   2.38377
   A139       2.08634   0.00009  -0.00018   0.00010  -0.00008   2.08626
   A140       2.07930  -0.00010  -0.00004  -0.00013  -0.00017   2.07913
   A141       2.11722   0.00001   0.00022   0.00001   0.00023   2.11745
   A142       2.09737  -0.00004  -0.00028   0.00000  -0.00028   2.09710
   A143       2.09425  -0.00002  -0.00025   0.00041   0.00017   2.09442
   A144       2.07568   0.00005   0.00037   0.00010   0.00048   2.07616
   A145       1.93114  -0.00004  -0.00018  -0.00004  -0.00022   1.93092
   A146       1.93528   0.00002   0.00017  -0.00001   0.00016   1.93544
   A147       1.94941   0.00004   0.00013   0.00005   0.00018   1.94960
   A148       1.87997   0.00002   0.00007   0.00005   0.00012   1.88010
   A149       1.88143   0.00001  -0.00017   0.00009  -0.00008   1.88135
   A150       1.88406  -0.00005  -0.00002  -0.00015  -0.00017   1.88389
   A151       2.99434  -0.00009   0.00020   0.00134   0.00153   2.99587
   A152       3.23019  -0.00002   0.00034  -0.00059  -0.00024   3.22995
   A153       3.57108  -0.00011  -0.00105   0.00115   0.00010   3.57118
   A154       3.26586   0.00007   0.00166   0.00190   0.00355   3.26942
   A155       3.13832   0.00003  -0.00045   0.00056   0.00011   3.13843
   A156       3.24519   0.00001   0.00062  -0.00033   0.00029   3.24548
   A157       3.16412  -0.00007  -0.00165  -0.00111  -0.00276   3.16135
   A158       3.24699   0.00008  -0.00043   0.00069   0.00026   3.24725
    D1        1.06758   0.00000   0.00059  -0.00062  -0.00003   1.06755
    D2       -3.09400   0.00000   0.00059  -0.00062  -0.00004  -3.09404
    D3       -1.04516   0.00001   0.00061  -0.00066  -0.00005  -1.04521
    D4       -1.03944   0.00000   0.00068  -0.00069  -0.00001  -1.03945
    D5        1.08216   0.00000   0.00068  -0.00069  -0.00001   1.08215
    D6        3.13100   0.00000   0.00070  -0.00073  -0.00003   3.13097
    D7       -3.12875   0.00000   0.00067  -0.00057   0.00011  -3.12864
    D8       -1.00715   0.00000   0.00067  -0.00057   0.00010  -1.00705
    D9        1.04169   0.00001   0.00070  -0.00061   0.00009   1.04178
   D10       -1.19571   0.00001   0.00185   0.00026   0.00211  -1.19360
   D11        0.94738   0.00001   0.00163   0.00026   0.00189   0.94927
   D12        3.00226   0.00001   0.00171   0.00032   0.00203   3.00429
   D13        2.95908   0.00000   0.00185   0.00021   0.00206   2.96114
   D14       -1.18102   0.00000   0.00163   0.00022   0.00184  -1.17918
   D15        0.87386   0.00001   0.00171   0.00027   0.00199   0.87585
   D16        0.92370   0.00000   0.00177   0.00028   0.00206   0.92576
   D17        3.06679   0.00000   0.00156   0.00029   0.00184   3.06863
   D18       -1.16151   0.00001   0.00164   0.00034   0.00198  -1.15953
   D19       -0.48396   0.00000   0.00160  -0.00192  -0.00032  -0.48428
   D20        2.67531  -0.00003   0.00063  -0.00161  -0.00097   2.67434
   D21       -2.65535   0.00002   0.00177  -0.00186  -0.00008  -2.65543
   D22        0.50393  -0.00001   0.00081  -0.00154  -0.00073   0.50320
   D23        1.62921   0.00000   0.00188  -0.00211  -0.00023   1.62898
   D24       -1.49470  -0.00004   0.00091  -0.00179  -0.00088  -1.49558
   D25       -3.08022   0.00000  -0.00084   0.00050  -0.00035  -3.08057
   D26        0.04244   0.00004   0.00019   0.00016   0.00034   0.04278
   D27       -3.14069   0.00001   0.00083   0.00034   0.00118  -3.13951
   D28        0.01854  -0.00002  -0.00013   0.00065   0.00053   0.01906
   D29       -0.18948  -0.00003  -0.00092  -0.00144  -0.00236  -0.19184
   D30       -0.15680   0.00002  -0.00087  -0.00167  -0.00253  -0.15933
   D31        2.04296  -0.00004  -0.00062  -0.00193  -0.00254   2.04042
   D32       -1.03855   0.00000  -0.00014  -0.00043  -0.00056  -1.03912
   D33        1.08267   0.00000  -0.00014  -0.00053  -0.00068   1.08199
   D34        3.10927   0.00000  -0.00018  -0.00046  -0.00064   3.10863
   D35       -3.12991   0.00000   0.00001  -0.00028  -0.00027  -3.13017
   D36       -1.00868   0.00001   0.00000  -0.00038  -0.00038  -1.00906
   D37        1.01792   0.00000  -0.00004  -0.00031  -0.00035   1.01758
   D38        1.06850   0.00000  -0.00008  -0.00034  -0.00042   1.06809
   D39       -3.09346   0.00000  -0.00009  -0.00044  -0.00053  -3.09399
   D40       -1.06686   0.00000  -0.00013  -0.00037  -0.00050  -1.06735
   D41       -0.12175   0.00001   0.00453   0.00205   0.00658  -0.11517
   D42        2.99995   0.00000   0.00458   0.00105   0.00563   3.00557
   D43       -2.24098   0.00001   0.00464   0.00218   0.00681  -2.23416
   D44        0.88072   0.00001   0.00468   0.00118   0.00586   0.88658
   D45        2.00937   0.00001   0.00464   0.00210   0.00674   2.01610
   D46       -1.15212   0.00001   0.00468   0.00110   0.00578  -1.14634
   D47        3.11826   0.00003   0.00014   0.00041   0.00054   3.11881
   D48        0.00406   0.00001   0.00053  -0.00022   0.00032   0.00437
   D49       -0.00606   0.00004   0.00010   0.00128   0.00138  -0.00469
   D50       -3.12026   0.00002   0.00049   0.00065   0.00115  -3.11912
   D51       -3.11895  -0.00003  -0.00010  -0.00045  -0.00054  -3.11949
   D52        0.00156   0.00000   0.00061   0.00010   0.00071   0.00227
   D53        0.00742  -0.00004  -0.00006  -0.00121  -0.00127   0.00614
   D54        3.12793  -0.00001   0.00064  -0.00067  -0.00003   3.12790
   D55        0.00252  -0.00002  -0.00010  -0.00089  -0.00099   0.00154
   D56       -2.94951   0.00001   0.00295  -0.00054   0.00242  -2.94709
   D57        3.11955  -0.00001  -0.00046  -0.00033  -0.00079   3.11876
   D58        0.16751   0.00002   0.00259   0.00002   0.00261   0.17013
   D59       -0.00618   0.00002   0.00001   0.00071   0.00071  -0.00547
   D60        3.11049   0.00003   0.00038   0.00066   0.00104   3.11153
   D61       -3.12662   0.00000  -0.00070   0.00016  -0.00054  -3.12716
   D62       -0.00995   0.00001  -0.00033   0.00011  -0.00022  -0.01017
   D63        0.00227   0.00000   0.00006   0.00010   0.00016   0.00243
   D64        2.93688   0.00000  -0.00286  -0.00028  -0.00315   2.93374
   D65       -3.11425  -0.00001  -0.00032   0.00015  -0.00017  -3.11442
   D66       -0.17964  -0.00001  -0.00324  -0.00023  -0.00347  -0.18311
   D67       -1.95082  -0.00002  -0.00215  -0.00035  -0.00250  -1.95332
   D68        1.16825   0.00005  -0.00050   0.00076   0.00026   1.16851
   D69        2.82329   0.00001  -0.00149   0.00040  -0.00109   2.82220
   D70       -0.42370  -0.00007  -0.00106  -0.00029  -0.00135  -0.42505
   D71        1.42599  -0.00001   0.00134   0.00008   0.00142   1.42740
   D72       -1.73813   0.00007   0.00299   0.00119   0.00418  -1.73395
   D73       -0.08309   0.00003   0.00200   0.00083   0.00283  -0.08026
   D74        2.95310  -0.00005   0.00243   0.00014   0.00257   2.95567
   D75       -1.06080   0.00000   0.00033  -0.00006   0.00027  -1.06053
   D76        3.09509   0.00000   0.00018  -0.00007   0.00012   3.09521
   D77        1.07231   0.00000   0.00019  -0.00011   0.00009   1.07240
   D78        1.04812   0.00000   0.00037  -0.00005   0.00031   1.04843
   D79       -1.07918   0.00001   0.00022  -0.00005   0.00016  -1.07901
   D80       -3.10196   0.00000   0.00023  -0.00009   0.00013  -3.10183
   D81        3.13755   0.00000   0.00038   0.00003   0.00041   3.13797
   D82        1.01026   0.00001   0.00024   0.00003   0.00026   1.01052
   D83       -1.01252   0.00000   0.00024  -0.00001   0.00023  -1.01229
   D84        0.11116   0.00000   0.00240   0.00264   0.00503   0.11619
   D85       -3.02710   0.00001   0.00195   0.00259   0.00454  -3.02257
   D86        2.23587  -0.00001   0.00251   0.00267   0.00517   2.24104
   D87       -0.90239   0.00000   0.00206   0.00261   0.00467  -0.89772
   D88       -2.01734   0.00000   0.00254   0.00267   0.00521  -2.01212
   D89        1.12759   0.00001   0.00210   0.00262   0.00471   1.13230
   D90       -3.13666   0.00001  -0.00076  -0.00017  -0.00093  -3.13759
   D91       -0.01019  -0.00001  -0.00099  -0.00033  -0.00133  -0.01151
   D92        0.00204   0.00000  -0.00037  -0.00012  -0.00050   0.00154
   D93        3.12851  -0.00001  -0.00060  -0.00029  -0.00089   3.12762
   D94        3.13562   0.00000   0.00051   0.00048   0.00099   3.13661
   D95        0.01371   0.00000   0.00070   0.00033   0.00104   0.01475
   D96       -0.00344   0.00000   0.00017   0.00044   0.00061  -0.00283
   D97       -3.12534   0.00000   0.00036   0.00029   0.00066  -3.12468
   D98        0.00012   0.00000   0.00044  -0.00024   0.00020   0.00032
   D99        3.06572  -0.00002   0.00051  -0.00029   0.00022   3.06594
   D100      -3.12769   0.00001   0.00065  -0.00009   0.00056  -3.12712
   D101      -0.06209  -0.00001   0.00072  -0.00014   0.00058  -0.06151
   D102       0.00369  -0.00001   0.00010  -0.00061  -0.00052   0.00318
   D103      -3.11174  -0.00001  -0.00033  -0.00006  -0.00039  -3.11214
   D104       3.12555  -0.00001  -0.00010  -0.00047  -0.00056   3.12499
   D105       0.01012  -0.00001  -0.00052   0.00008  -0.00044   0.00968
   D106      -0.00233   0.00001  -0.00032   0.00052   0.00020  -0.00214
   D107      -3.06114   0.00003  -0.00038   0.00056   0.00018  -3.06096
   D108       3.11322   0.00001   0.00010  -0.00003   0.00007   3.11330
   D109       0.05442   0.00003   0.00005   0.00001   0.00006   0.05447
   D110       0.32639   0.00003   0.00085  -0.00208  -0.00123   0.32516
   D111       1.92749   0.00002   0.00090  -0.00128  -0.00038   1.92711
   D112      -2.91881   0.00003   0.00023  -0.00175  -0.00151  -2.92032
   D113      -1.30813  -0.00001  -0.00082  -0.00289  -0.00371  -1.31184
   D114      -2.90988   0.00001   0.00093  -0.00213  -0.00120  -2.91108
   D115      -1.30878   0.00000   0.00098  -0.00133  -0.00036  -1.30913
   D116       0.12811   0.00000   0.00031  -0.00180  -0.00149   0.12662
   D117       1.73879  -0.00003  -0.00075  -0.00294  -0.00369   1.73510
   D118       0.16327  -0.00001   0.00096   0.00088   0.00185   0.16512
   D119      -2.11303  -0.00007   0.00034   0.00098   0.00133  -2.11169
   D120       0.00802  -0.00001   0.00003   0.00266   0.00270   0.01073
   D121      -1.62415   0.00000   0.00008   0.00164   0.00172  -1.62243
   D122      -3.02582  -0.00002   0.00053   0.00220   0.00273  -3.02309
   D123       1.65837   0.00007   0.00155   0.00369   0.00524   1.66361
   D124      -2.10843  -0.00002  -0.00028   0.00293   0.00266  -2.10577
   D125       2.54258  -0.00001  -0.00023   0.00191   0.00169   2.54427
   D126       1.14091  -0.00003   0.00022   0.00247   0.00269   1.14360
   D127      -0.45809   0.00006   0.00124   0.00395   0.00520  -0.45288
   D128       0.87872  -0.00002   0.00077   0.00082   0.00159   0.88031
   D129      -2.28087  -0.00002   0.00088   0.00062   0.00150  -2.27937
   D130       0.10157  -0.00002  -0.00080  -0.00042  -0.00122   0.10035
   D131      -3.09734   0.00000  -0.00024   0.00026   0.00002  -3.09732
   D132      -3.02265  -0.00002  -0.00090  -0.00023  -0.00114  -3.02379
   D133       0.06162   0.00000  -0.00034   0.00045   0.00011   0.06173
   D134      -1.12349   0.00000  -0.00017   0.00079   0.00062  -1.12287
   D135       0.91890   0.00000  -0.00016   0.00074   0.00058   0.91948
   D136       3.04849   0.00000  -0.00025   0.00073   0.00048   3.04897
   D137       2.00098   0.00000  -0.00007   0.00060   0.00054   2.00152
   D138      -2.23981   0.00000  -0.00006   0.00055   0.00050  -2.23931
   D139      -0.11022   0.00000  -0.00015   0.00055   0.00040  -0.10982
   D140       3.05022   0.00004   0.00041  -0.00078  -0.00037   3.04986
   D141       1.22804  -0.00002   0.00052  -0.00115  -0.00064   1.22740
   D142      -1.48232  -0.00013  -0.00061  -0.00004  -0.00066  -1.48299
   D143      -0.18576   0.00006  -0.00003  -0.00025  -0.00029  -0.18605
   D144      -0.09828  -0.00002   0.00047  -0.00032   0.00016  -0.09813
   D145      -1.57759   0.00000   0.00021  -0.00142  -0.00121  -1.57880
   D146       0.44170   0.00001  -0.00026  -0.00163  -0.00188   0.43982
   D147       2.52327  -0.00001  -0.00004  -0.00167  -0.00171   2.52155
   D148       1.62133  -0.00002  -0.00035  -0.00210  -0.00245   1.61888
   D149      -2.64256   0.00000  -0.00082  -0.00231  -0.00313  -2.64569
   D150      -0.56099  -0.00003  -0.00061  -0.00235  -0.00296  -0.56396
   D151       0.69890   0.00006   0.00057  -0.00124  -0.00067   0.69823
   D152      -2.50944   0.00005   0.00041  -0.00178  -0.00136  -2.51080
   D153      -1.37554   0.00002   0.00088  -0.00106  -0.00018  -1.37572
   D154       1.69930   0.00002   0.00072  -0.00159  -0.00087   1.69843
   D155       2.85877   0.00003   0.00075  -0.00100  -0.00025   2.85852
   D156      -0.34957   0.00002   0.00059  -0.00154  -0.00094  -0.35051
   D157       0.86700  -0.00006   0.00025   0.00085   0.00110   0.86810
   D158      -2.20258  -0.00005   0.00042   0.00142   0.00184  -2.20073
   D159      -0.00022   0.00000  -0.00046   0.00026  -0.00020  -0.00042
   D160      -2.93917  -0.00004  -0.00007  -0.00008  -0.00015  -2.93933
   D161       3.07290  -0.00001  -0.00064  -0.00029  -0.00093   3.07198
   D162       0.13395  -0.00005  -0.00025  -0.00063  -0.00088   0.13307
   D163      -2.64681  -0.00002   0.00004   0.00014   0.00018  -2.64662
   D164       0.56220  -0.00010  -0.00147  -0.00102  -0.00249   0.55971
   D165      -1.12514  -0.00004  -0.00060  -0.00064  -0.00123  -1.12637
   D166       2.13285   0.00004  -0.00083   0.00016  -0.00068   2.13217
   D167      -2.91149   0.00003   0.00189   0.00127   0.00316  -2.90834
   D168      -0.84131   0.00004   0.00203   0.00135   0.00338  -0.83793
   D169       1.27628  -0.00001   0.00145   0.00122   0.00267   1.27895
   D170       0.43096  -0.00001   0.00227   0.00094   0.00321   0.43417
   D171       2.50114   0.00001   0.00241   0.00103   0.00344   2.50458
   D172      -1.66445  -0.00004   0.00183   0.00090   0.00273  -1.66172
   D173       3.12897  -0.00005   0.00003   0.00029   0.00031   3.12928
   D174      -1.33313   0.00000  -0.00007   0.00071   0.00065  -1.33248
   D175       1.38151   0.00011   0.00095  -0.00047   0.00047   1.38198
   D176       0.07012  -0.00008   0.00044  -0.00027   0.00017   0.07029
   D177       1.08491  -0.00003   0.00148  -0.00022   0.00126   1.08617
   D178       3.12674   0.00001   0.00152   0.00017   0.00169   3.12843
   D179      -1.02961   0.00001   0.00134   0.00019   0.00153  -1.02808
   D180      -0.91273  -0.00003   0.00137  -0.00023   0.00114  -0.91160
   D181       1.12910   0.00001   0.00141   0.00016   0.00157   1.13066
   D182      -3.02726   0.00001   0.00123   0.00018   0.00140  -3.02585
   D183      -3.02314  -0.00002   0.00149  -0.00006   0.00143  -3.02171
   D184      -0.98131   0.00002   0.00153   0.00033   0.00186  -0.97945
   D185       1.14552   0.00002   0.00135   0.00035   0.00170   1.14722
   D186      -3.05914   0.00002   0.00301  -0.00081   0.00220  -3.05695
   D187      -0.97421   0.00002   0.00309  -0.00078   0.00231  -0.97190
   D188       1.12799   0.00001   0.00326  -0.00094   0.00233   1.13032
   D189      -1.05117   0.00000   0.00287  -0.00082   0.00205  -1.04912
   D190       1.03376   0.00000   0.00295  -0.00078   0.00217   1.03592
   D191       3.13597  -0.00001   0.00312  -0.00094   0.00218   3.13815
   D192       1.04406  -0.00001   0.00295  -0.00101   0.00194   1.04600
   D193       3.12899  -0.00001   0.00303  -0.00097   0.00205   3.13104
   D194      -1.05199  -0.00002   0.00320  -0.00113   0.00207  -1.04992
   D195      -2.63901   0.00000   0.00090  -0.00141  -0.00051  -2.63952
   D196       0.52969   0.00002   0.00088  -0.00079   0.00009   0.52979
   D197       1.49363   0.00001   0.00048  -0.00108  -0.00059   1.49303
   D198      -1.62085   0.00003   0.00047  -0.00046   0.00001  -1.62084
   D199      -0.48001  -0.00003   0.00067  -0.00141  -0.00074  -0.48075
   D200       2.68870   0.00000   0.00065  -0.00079  -0.00014   2.68856
   D201      -3.02510   0.00000   0.00055  -0.00006   0.00049  -3.02461
   D202       0.08878  -0.00003   0.00056  -0.00069  -0.00014   0.08864
   D203       0.02312  -0.00002  -0.00093  -0.00257  -0.00350   0.01962
   D204       2.97219  -0.00003  -0.00178   0.00054  -0.00124   2.97095
   D205      -3.09087   0.00000  -0.00094  -0.00194  -0.00288  -3.09375
   D206      -0.14179   0.00000  -0.00179   0.00116  -0.00062  -0.14242
         Item               Value     Threshold  Converged?
 Maximum Force            0.000199     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.031337     0.001800     NO 
 RMS     Displacement     0.007284     0.001200     NO 
 Predicted change in Energy=-2.842220D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.610669   -1.257858    0.922798
      2          6           0        6.121936   -0.081202    0.064552
      3          6           0        5.183042    1.142437    0.095427
      4          6           0        3.846882    0.902242   -0.605046
      5          8           0        3.713776    0.074903   -1.553513
      6          8           0        2.822086    1.650474   -0.153981
      7          6           0        2.483328   -4.959532   -1.575293
      8          6           0        1.227854   -4.949386   -2.472789
      9          6           0        0.371801   -3.730348   -2.256021
     10          6           0        0.438202   -2.697032   -1.335636
     11          7           0       -0.735061   -3.419374   -3.066420
     12          6           0       -1.286460   -2.239243   -2.633440
     13          7           0       -0.595316   -1.778964   -1.582191
     14          6           0       -4.520115   -3.389312    2.533487
     15          6           0       -4.864587   -1.896504    2.718121
     16          6           0       -3.937645   -0.983812    1.959754
     17          6           0       -2.923434   -1.227248    1.046518
     18          7           0       -3.972106    0.415154    2.088716
     19          6           0       -3.005113    0.961150    1.277701
     20          7           0       -2.354524   -0.013378    0.632062
     21          1           0        4.638479   -1.609814    0.553847
     22          1           0        5.500768   -0.961457    1.976852
     23          1           0        6.309289   -2.103632    0.887076
     24          1           0        7.116859    0.225930    0.417361
     25          1           0        6.230487   -0.412402   -0.975368
     26          1           0        4.982553    1.468106    1.124178
     27          1           0        5.663282    1.992105   -0.414433
     28          1           0        3.110905   -4.081052   -1.765079
     29          1           0        3.081924   -5.855560   -1.773240
     30          1           0        2.211371   -4.966008   -0.512479
     31          1           0        1.538983   -4.992574   -3.527420
     32          1           0        0.636670   -5.858380   -2.283845
     33          1           0        1.147097   -2.529242   -0.542696
     34          1           0       -1.058933   -3.968727   -3.852479
     35          1           0       -2.131463   -1.749096   -3.088594
     36          1           0       -4.592675   -3.686873    1.480128
     37          1           0       -3.504449   -3.608057    2.884313
     38          1           0       -5.217189   -4.011818    3.105103
     39          1           0       -4.827656   -1.647338    3.789337
     40          1           0       -5.901977   -1.722208    2.394530
     41          1           0       -2.561052   -2.171160    0.675535
     42          1           0       -4.595368    0.933743    2.694538
     43          1           0       -2.784343    2.012394    1.192423
     44          8           0        0.924419    0.971036   -1.496859
     45          1           0        1.420934    0.422297   -2.142186
     46          1           0        1.823939    1.369463   -0.781342
     47          6           0       -2.764314    1.961054   -2.349799
     48          8           0       -2.098668    0.895575   -2.166319
     49          7           0       -2.187733    3.196234   -2.292172
     50          6           0       -0.746298    3.404507   -2.138121
     51          6           0       -0.273044    3.510574   -0.681655
     52          8           0       -0.760894    2.754825    0.223848
     53          7           0        0.732642    4.385393   -0.455874
     54          1           0       -0.210704    2.524708   -2.522076
     55          1           0       -0.453406    4.288184   -2.715875
     56          1           0       -2.781101    4.009290   -2.408995
     57          1           0        1.102851    4.904256   -1.244668
     58          6           0        1.486577    4.452131    0.811411
     59          1           0        2.066982    5.379013    0.827136
     60          1           0        0.787232    4.462618    1.653522
     61          1           0        2.160444    3.589812    0.884347
     62          6           0       -4.245928    1.904667   -2.668287
     63          1           0       -4.384260    1.409268   -3.636438
     64          1           0       -4.752812    1.295002   -1.913418
     65          1           0       -4.717181    2.891778   -2.711593
     66         30           0       -0.678350    0.100156   -0.660671
     67          6           0        1.882684   -0.335841    4.491901
     68          1           0        2.118322    0.729657    4.642629
     69          1           0        2.704319   -0.883363    4.972305
     70          6           0        1.900436   -0.692462    2.987489
     71          1           0        2.906186   -0.528684    2.572458
     72          1           0        1.678166   -1.756651    2.849704
     73          8           0        0.496436   -0.485708    1.024648
     74          6           0        0.941994    0.071628    2.082951
     75          7           0        0.605567    1.343929    2.403814
     76          1           0        1.001131    1.782183    3.224139
     77          1           0        0.085705    1.921326    1.734265
     78          6           0        0.556505   -0.693346    5.197352
     79          1           0        0.358087   -1.770705    5.125153
     80          1           0        0.596824   -0.431886    6.261812
     81          1           0       -0.296096   -0.164515    4.751285
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932878      0.0765324      0.0696751
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.0125176845 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33010 LenP2D=  118764.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002308    0.000482   -0.000196 Ang=   0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561179     A.U. after    9 cycles
            NFock=  9  Conv=0.49D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33010 LenP2D=  118764.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002744   -0.000058451   -0.000001053
      3        6           0.000048341    0.000038747   -0.000027848
      4        6           0.000001393    0.000055917    0.000021276
      5        8          -0.000100632   -0.000010661   -0.000056236
      6        8          -0.000027764   -0.000049859    0.000010975
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000994    0.000010285    0.000004558
      9        6          -0.000016802    0.000047068    0.000078124
     10        6           0.000050864   -0.000009353   -0.000059910
     11        7           0.000029376   -0.000046550   -0.000057482
     12        6          -0.000029719    0.000013166    0.000052789
     13        7          -0.000071075    0.000031555    0.000023668
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000018622   -0.000003028    0.000011606
     16        6          -0.000002550    0.000046191   -0.000061275
     17        6          -0.000033220    0.000031290    0.000014197
     18        7           0.000046124   -0.000042831    0.000030489
     19        6          -0.000097263    0.000007297   -0.000039373
     20        7           0.000110847   -0.000060114    0.000034181
     21        1           0.000002798   -0.000011331    0.000001439
     22        1          -0.000003615   -0.000006559   -0.000005981
     23        1          -0.000006491   -0.000006750   -0.000000885
     24        1          -0.000000481    0.000002698   -0.000006115
     25        1           0.000002885    0.000008807   -0.000000442
     26        1          -0.000016578   -0.000000211    0.000001602
     27        1          -0.000015457   -0.000019824    0.000025601
     28        1          -0.000003405    0.000007446    0.000002632
     29        1           0.000002354    0.000001708    0.000001054
     30        1           0.000001055    0.000000442    0.000002574
     31        1          -0.000005372   -0.000004996   -0.000000799
     32        1          -0.000000394    0.000003210   -0.000003621
     33        1           0.000006258   -0.000009155   -0.000000113
     34        1           0.000002548    0.000001754    0.000000938
     35        1           0.000009012   -0.000004014   -0.000012199
     36        1           0.000001024    0.000001640    0.000001486
     37        1           0.000001164    0.000000207   -0.000001245
     38        1           0.000003024   -0.000001860   -0.000002988
     39        1          -0.000008279   -0.000007094   -0.000004684
     40        1           0.000003643    0.000003764   -0.000008734
     41        1           0.000018316   -0.000003975    0.000003431
     42        1           0.000007571    0.000003435    0.000011295
     43        1           0.000026646    0.000005683    0.000005448
     44        8           0.000095600   -0.000088264    0.000227836
     45        1           0.000165196   -0.000018985    0.000075571
     46        1          -0.000128593    0.000089654   -0.000187395
     47        6          -0.000007522   -0.000039864    0.000012276
     48        8           0.000075722    0.000014112    0.000007392
     49        7          -0.000012088    0.000034117    0.000013815
     50        6           0.000035882   -0.000026620   -0.000051261
     51        6          -0.000087043    0.000169886    0.000012546
     52        8           0.000020237   -0.000148123   -0.000005351
     53        7           0.000015830   -0.000081025   -0.000002482
     54        1          -0.000023920   -0.000018439    0.000024327
     55        1          -0.000017172   -0.000010423    0.000028087
     56        1           0.000002121   -0.000004673   -0.000024048
     57        1           0.000021536    0.000006427    0.000005339
     58        6          -0.000023322    0.000057729   -0.000009674
     59        1           0.000022458   -0.000001827    0.000006338
     60        1           0.000002219   -0.000015944   -0.000011953
     61        1           0.000017942   -0.000023637   -0.000006249
     62        6           0.000004272   -0.000000276   -0.000000172
     63        1          -0.000005525   -0.000001872   -0.000000763
     64        1          -0.000001539   -0.000002480   -0.000001565
     65        1          -0.000001940    0.000000764    0.000000282
     66       30          -0.000118122    0.000150420   -0.000033938
     67        6          -0.000000603    0.000027318    0.000001641
     68        1           0.000002592   -0.000011602   -0.000011753
     69        1          -0.000010471   -0.000014150   -0.000001111
     70        6          -0.000087316   -0.000081030    0.000042935
     71        1           0.000048269    0.000060944   -0.000031171
     72        1           0.000024208    0.000022679   -0.000032150
     73        8           0.000052563    0.000037058   -0.000082076
     74        6           0.000021878   -0.000109623    0.000080116
     75        7          -0.000003619    0.000077759    0.000028568
     76        1          -0.000031205   -0.000001150   -0.000012733
     77        1           0.000007743   -0.000045220   -0.000023970
     78        6           0.000014934   -0.000045931    0.000012095
     79        1          -0.000011473    0.000002947    0.000002779
     80        1           0.000012996    0.000012855   -0.000024147
     81        1           0.000010551    0.000026529   -0.000029952
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000227836 RMS     0.000043856

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000229210 RMS     0.000024924
 Search for a local minimum.
 Step number  44 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
 DE= -1.26D-05 DEPred=-2.84D-06 R= 4.42D+00
 TightC=F SS=  1.41D+00  RLast= 3.59D-02 DXNew= 2.1213D+00 1.0783D-01
 Trust test= 4.42D+00 RLast= 3.59D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1
 ITU=  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00077   0.00134   0.00174   0.00207   0.00229
     Eigenvalues ---    0.00230   0.00232   0.00257   0.00298   0.00352
     Eigenvalues ---    0.00392   0.00427   0.00511   0.00548   0.00575
     Eigenvalues ---    0.00658   0.00908   0.00984   0.01028   0.01080
     Eigenvalues ---    0.01281   0.01326   0.01370   0.01489   0.01523
     Eigenvalues ---    0.01616   0.01664   0.01796   0.01800   0.01873
     Eigenvalues ---    0.01949   0.01987   0.02039   0.02158   0.02188
     Eigenvalues ---    0.02221   0.02260   0.02296   0.02448   0.02645
     Eigenvalues ---    0.02764   0.02935   0.03128   0.03322   0.03365
     Eigenvalues ---    0.03447   0.03472   0.03491   0.03592   0.03866
     Eigenvalues ---    0.04059   0.04133   0.04147   0.04507   0.04720
     Eigenvalues ---    0.04804   0.05111   0.05154   0.05383   0.05394
     Eigenvalues ---    0.05407   0.05413   0.05425   0.05472   0.05486
     Eigenvalues ---    0.05497   0.05524   0.05530   0.05705   0.05961
     Eigenvalues ---    0.06033   0.06514   0.06830   0.06906   0.07078
     Eigenvalues ---    0.07493   0.07503   0.07564   0.07774   0.08320
     Eigenvalues ---    0.08370   0.08564   0.08639   0.09260   0.09372
     Eigenvalues ---    0.09411   0.09506   0.09591   0.09666   0.10013
     Eigenvalues ---    0.10138   0.10309   0.10548   0.11468   0.12174
     Eigenvalues ---    0.12505   0.12772   0.12846   0.12895   0.13172
     Eigenvalues ---    0.13289   0.13728   0.14080   0.14490   0.14848
     Eigenvalues ---    0.15601   0.15805   0.15856   0.15938   0.15957
     Eigenvalues ---    0.15980   0.15989   0.15992   0.15993   0.15995
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16007   0.16010   0.16017   0.16026
     Eigenvalues ---    0.16031   0.16041   0.16084   0.16127   0.16147
     Eigenvalues ---    0.16183   0.16226   0.16650   0.17264   0.18856
     Eigenvalues ---    0.20167   0.21032   0.21391   0.21795   0.21853
     Eigenvalues ---    0.21967   0.22176   0.22488   0.22593   0.22869
     Eigenvalues ---    0.22935   0.23316   0.23509   0.23604   0.24056
     Eigenvalues ---    0.24589   0.24855   0.25002   0.25205   0.26210
     Eigenvalues ---    0.27745   0.27925   0.28049   0.28125   0.28284
     Eigenvalues ---    0.28366   0.28785   0.28999   0.29717   0.30027
     Eigenvalues ---    0.30740   0.31567   0.31763   0.32191   0.33535
     Eigenvalues ---    0.33587   0.33632   0.33670   0.33681   0.33755
     Eigenvalues ---    0.33766   0.33779   0.33861   0.33979   0.33992
     Eigenvalues ---    0.34034   0.34041   0.34053   0.34068   0.34096
     Eigenvalues ---    0.34107   0.34131   0.34166   0.34176   0.34242
     Eigenvalues ---    0.34287   0.34300   0.34305   0.34350   0.34718
     Eigenvalues ---    0.35188   0.35501   0.36286   0.36304   0.36319
     Eigenvalues ---    0.36348   0.36857   0.37140   0.37238   0.37263
     Eigenvalues ---    0.37331   0.37367   0.38132   0.39278   0.39563
     Eigenvalues ---    0.40336   0.42436   0.42667   0.45161   0.45220
     Eigenvalues ---    0.45474   0.45562   0.45605   0.45622   0.47971
     Eigenvalues ---    0.48415   0.48761   0.49098   0.49277   0.50037
     Eigenvalues ---    0.51737   0.54916   0.55450   0.56198   0.56703
     Eigenvalues ---    0.71437   0.72910   0.74989   0.792661000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-8.12238045D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.05458    0.42087   -0.63753   -0.12126    0.28333
 Iteration  1 RMS(Cart)=  0.00720704 RMS(Int)=  0.00000677
 Iteration  2 RMS(Cart)=  0.00001353 RMS(Int)=  0.00000285
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000285
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00005   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00002   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00003   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00002   0.00000   0.00000   0.00000   9.40203
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    R9        2.07404   0.00000  -0.00003  -0.00002  -0.00005   2.07399
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   R15        2.91644   0.00001   0.00013  -0.00003   0.00010   2.91654
   R16        2.07147   0.00001   0.00000   0.00002   0.00001   2.07148
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   R47        1.85548   0.00001  -0.00007  -0.00009  -0.00015   1.85533
   R48        2.29883   0.00023   0.00014   0.00388   0.00402   2.30285
   R49        3.79195   0.00000  -0.00008  -0.00062  -0.00070   3.79125
   R50        2.39928  -0.00004   0.00002  -0.00003  -0.00001   2.39927
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   R65        2.06866   0.00001  -0.00002   0.00000  -0.00002   2.06864
   R66        2.07268   0.00001   0.00002  -0.00001   0.00002   2.07270
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   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06866
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   R71        2.08173  -0.00001  -0.00025   0.00005  -0.00020   2.08153
   R72        2.07496   0.00002  -0.00007   0.00004  -0.00003   2.07493
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   R77        2.87874   0.00003  -0.00006   0.00016   0.00009   2.87883
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   R84        2.07489   0.00001  -0.00007   0.00003  -0.00004   2.07485
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    A2        1.93943   0.00001  -0.00001   0.00004   0.00003   1.93946
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    A4        1.89634   0.00000  -0.00005   0.00000  -0.00005   1.89629
    A5        1.88146  -0.00001   0.00007  -0.00003   0.00004   1.88150
    A6        1.87790  -0.00001   0.00001  -0.00007  -0.00006   1.87783
    A7        1.97354   0.00000   0.00000  -0.00003  -0.00003   1.97352
    A8        1.91164   0.00000  -0.00001   0.00009   0.00008   1.91172
    A9        1.90687   0.00001  -0.00002   0.00004   0.00001   1.90689
   A10        1.89945   0.00000  -0.00005   0.00001  -0.00004   1.89941
   A11        1.89520   0.00000   0.00008  -0.00011  -0.00003   1.89517
   A12        1.87451   0.00000   0.00001   0.00000   0.00001   1.87453
   A13        1.98061  -0.00004  -0.00021  -0.00021  -0.00041   1.98020
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   A16        1.89302   0.00003   0.00000   0.00020   0.00020   1.89322
   A17        1.86552   0.00002   0.00012   0.00004   0.00016   1.86568
   A18        1.85951   0.00001   0.00009   0.00012   0.00021   1.85971
   A19        2.13933  -0.00003  -0.00004   0.00016   0.00011   2.13944
   A20        2.00938   0.00002  -0.00010  -0.00016  -0.00026   2.00912
   A21        2.13434   0.00001   0.00015   0.00001   0.00016   2.13450
   A22        1.76222   0.00004  -0.00035  -0.00065  -0.00099   1.76123
   A23        1.90130  -0.00001   0.00038   0.00069   0.00108   1.90238
   A24        1.93883   0.00000  -0.00006  -0.00003  -0.00009   1.93874
   A25        1.92279   0.00000   0.00003  -0.00008  -0.00005   1.92273
   A26        1.94095   0.00000   0.00000   0.00002   0.00002   1.94096
   A27        1.88740   0.00000  -0.00003  -0.00004  -0.00007   1.88733
   A28        1.89060   0.00000   0.00007   0.00005   0.00012   1.89072
   A29        1.88141   0.00000   0.00000   0.00009   0.00009   1.88149
   A30        1.96515   0.00004   0.00013   0.00003   0.00016   1.96531
   A31        1.90401  -0.00001  -0.00009  -0.00004  -0.00013   1.90388
   A32        1.90888  -0.00002   0.00000  -0.00001  -0.00001   1.90887
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   A34        1.91626  -0.00001  -0.00009  -0.00001  -0.00010   1.91616
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   A49        2.13943   0.00002   0.00063  -0.00006   0.00056   2.13999
   A50        2.25626  -0.00001  -0.00105   0.00012  -0.00093   2.25533
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   A141       2.11745  -0.00001   0.00018   0.00013   0.00031   2.11777
   A142       2.09710  -0.00002  -0.00028   0.00003  -0.00026   2.09684
   A143       2.09442   0.00000  -0.00013   0.00017   0.00004   2.09446
   A144       2.07616   0.00002   0.00031   0.00004   0.00035   2.07651
   A145       1.93092  -0.00001  -0.00014   0.00000  -0.00014   1.93078
   A146       1.93544   0.00001   0.00009  -0.00002   0.00008   1.93552
   A147       1.94960   0.00001   0.00012  -0.00004   0.00008   1.94968
   A148       1.88010   0.00001   0.00009   0.00003   0.00012   1.88022
   A149       1.88135   0.00001  -0.00008   0.00009   0.00002   1.88137
   A150       1.88389  -0.00002  -0.00009  -0.00006  -0.00016   1.88373
   A151       2.99587  -0.00003  -0.00027   0.00126   0.00099   2.99686
   A152       3.22995  -0.00001   0.00045  -0.00035   0.00011   3.23005
   A153       3.57118  -0.00005  -0.00103   0.00074  -0.00029   3.57089
   A154       3.26942   0.00000   0.00087   0.00105   0.00191   3.27133
   A155       3.13843   0.00003  -0.00013  -0.00058  -0.00070   3.13773
   A156       3.24548  -0.00002   0.00021  -0.00038  -0.00017   3.24531
   A157       3.16135  -0.00004  -0.00081  -0.00112  -0.00193   3.15942
   A158       3.24725   0.00007  -0.00001   0.00070   0.00069   3.24794
    D1        1.06755   0.00000   0.00055  -0.00046   0.00009   1.06764
    D2       -3.09404   0.00000   0.00047  -0.00040   0.00007  -3.09397
    D3       -1.04521   0.00001   0.00047  -0.00033   0.00014  -1.04507
    D4       -1.03945   0.00000   0.00059  -0.00055   0.00004  -1.03941
    D5        1.08215  -0.00001   0.00052  -0.00049   0.00003   1.08217
    D6        3.13097   0.00000   0.00052  -0.00042   0.00010   3.13107
    D7       -3.12864   0.00000   0.00063  -0.00047   0.00016  -3.12848
    D8       -1.00705   0.00000   0.00055  -0.00041   0.00015  -1.00690
    D9        1.04178   0.00001   0.00055  -0.00034   0.00022   1.04200
   D10       -1.19360   0.00000   0.00169   0.00070   0.00239  -1.19121
   D11        0.94927   0.00000   0.00152   0.00081   0.00233   0.95159
   D12        3.00429   0.00000   0.00164   0.00087   0.00251   3.00680
   D13        2.96114   0.00000   0.00174   0.00060   0.00234   2.96348
   D14       -1.17918   0.00000   0.00157   0.00070   0.00227  -1.17690
   D15        0.87585   0.00000   0.00170   0.00076   0.00246   0.87831
   D16        0.92576   0.00000   0.00171   0.00065   0.00236   0.92812
   D17        3.06863   0.00000   0.00154   0.00076   0.00230   3.07093
   D18       -1.15953   0.00001   0.00167   0.00082   0.00248  -1.15705
   D19       -0.48428   0.00000  -0.00087  -0.00124  -0.00210  -0.48639
   D20        2.67434  -0.00002  -0.00100  -0.00190  -0.00290   2.67144
   D21       -2.65543   0.00001  -0.00069  -0.00123  -0.00192  -2.65735
   D22        0.50320  -0.00001  -0.00083  -0.00189  -0.00271   0.50048
   D23        1.62898  -0.00002  -0.00086  -0.00148  -0.00234   1.62664
   D24       -1.49558  -0.00004  -0.00099  -0.00214  -0.00314  -1.49872
   D25       -3.08057   0.00001  -0.00066  -0.00034  -0.00100  -3.08157
   D26        0.04278   0.00003  -0.00051   0.00036  -0.00015   0.04263
   D27       -3.13951   0.00001   0.00053   0.00008   0.00061  -3.13890
   D28        0.01906  -0.00001   0.00039  -0.00058  -0.00018   0.01888
   D29       -0.19184  -0.00002   0.00047  -0.00047   0.00000  -0.19184
   D30       -0.15933   0.00001  -0.00006  -0.00041  -0.00045  -0.15977
   D31        2.04042  -0.00002   0.00044  -0.00045   0.00000   2.04042
   D32       -1.03912  -0.00001   0.00000  -0.00048  -0.00048  -1.03960
   D33        1.08199   0.00001   0.00007  -0.00050  -0.00042   1.08157
   D34        3.10863   0.00000   0.00003  -0.00048  -0.00045   3.10818
   D35       -3.13017   0.00000   0.00006  -0.00036  -0.00030  -3.13048
   D36       -1.00906   0.00001   0.00014  -0.00038  -0.00024  -1.00930
   D37        1.01758   0.00000   0.00009  -0.00036  -0.00027   1.01730
   D38        1.06809  -0.00001   0.00004  -0.00043  -0.00039   1.06770
   D39       -3.09399   0.00001   0.00012  -0.00045  -0.00032  -3.09431
   D40       -1.06735   0.00000   0.00007  -0.00043  -0.00036  -1.06771
   D41       -0.11517   0.00000   0.00117   0.00191   0.00308  -0.11209
   D42        3.00557   0.00002   0.00167   0.00222   0.00388   3.00946
   D43       -2.23416  -0.00001   0.00117   0.00194   0.00311  -2.23105
   D44        0.88658   0.00001   0.00167   0.00225   0.00392   0.89050
   D45        2.01610  -0.00001   0.00119   0.00191   0.00310   2.01920
   D46       -1.14634   0.00001   0.00169   0.00222   0.00390  -1.14244
   D47        3.11881   0.00000   0.00005  -0.00026  -0.00022   3.11859
   D48        0.00437   0.00000   0.00067  -0.00010   0.00057   0.00494
   D49       -0.00469  -0.00002  -0.00038  -0.00053  -0.00091  -0.00560
   D50       -3.11912  -0.00001   0.00024  -0.00037  -0.00013  -3.11925
   D51       -3.11949   0.00001   0.00000   0.00029   0.00029  -3.11920
   D52        0.00227   0.00000   0.00013   0.00002   0.00015   0.00242
   D53        0.00614   0.00002   0.00037   0.00053   0.00090   0.00705
   D54        3.12790   0.00001   0.00051   0.00026   0.00077   3.12867
   D55        0.00154   0.00001   0.00025   0.00034   0.00060   0.00214
   D56       -2.94709   0.00000   0.00238  -0.00003   0.00236  -2.94473
   D57        3.11876   0.00001  -0.00031   0.00020  -0.00012   3.11864
   D58        0.17013   0.00000   0.00182  -0.00017   0.00165   0.17178
   D59       -0.00547  -0.00002  -0.00023  -0.00034  -0.00057  -0.00604
   D60        3.11153   0.00000   0.00013   0.00001   0.00014   3.11167
   D61       -3.12716   0.00000  -0.00036  -0.00007  -0.00043  -3.12760
   D62       -0.01017   0.00001   0.00000   0.00028   0.00028  -0.00989
   D63        0.00243   0.00000  -0.00001   0.00000  -0.00001   0.00242
   D64        2.93374   0.00002  -0.00208   0.00038  -0.00170   2.93204
   D65       -3.11442  -0.00001  -0.00038  -0.00035  -0.00073  -3.11515
   D66       -0.18311   0.00000  -0.00245   0.00003  -0.00242  -0.18553
   D67       -1.95332   0.00002  -0.00013   0.00044   0.00030  -1.95302
   D68        1.16851   0.00006   0.00068   0.00156   0.00224   1.17075
   D69        2.82220   0.00002   0.00026   0.00111   0.00137   2.82357
   D70       -0.42505  -0.00005   0.00027   0.00041   0.00068  -0.42437
   D71        1.42740   0.00001   0.00233   0.00000   0.00232   1.42972
   D72       -1.73395   0.00005   0.00313   0.00112   0.00425  -1.72970
   D73       -0.08026   0.00001   0.00272   0.00067   0.00338  -0.07688
   D74        2.95567  -0.00006   0.00273  -0.00003   0.00270   2.95837
   D75       -1.06053   0.00000   0.00033  -0.00013   0.00021  -1.06032
   D76        3.09521   0.00000   0.00026  -0.00016   0.00010   3.09531
   D77        1.07240   0.00000   0.00027  -0.00013   0.00015   1.07254
   D78        1.04843   0.00000   0.00037  -0.00014   0.00023   1.04866
   D79       -1.07901   0.00000   0.00029  -0.00017   0.00012  -1.07889
   D80       -3.10183   0.00000   0.00031  -0.00014   0.00017  -3.10166
   D81        3.13797   0.00000   0.00034  -0.00006   0.00027   3.13824
   D82        1.01052   0.00000   0.00026  -0.00009   0.00017   1.01069
   D83       -1.01229   0.00000   0.00027  -0.00006   0.00021  -1.01208
   D84        0.11619   0.00000  -0.00029   0.00193   0.00163   0.11782
   D85       -3.02257   0.00000  -0.00058   0.00165   0.00107  -3.02150
   D86        2.24104  -0.00001  -0.00026   0.00198   0.00172   2.24276
   D87       -0.89772  -0.00001  -0.00054   0.00170   0.00115  -0.89656
   D88       -2.01212   0.00000  -0.00023   0.00196   0.00172  -2.01040
   D89        1.13230  -0.00001  -0.00052   0.00167   0.00116   1.13346
   D90       -3.13759   0.00002  -0.00001  -0.00027  -0.00028  -3.13787
   D91       -0.01151   0.00000  -0.00041  -0.00019  -0.00061  -0.01212
   D92        0.00154   0.00003   0.00023  -0.00002   0.00021   0.00175
   D93        3.12762   0.00001  -0.00017   0.00005  -0.00011   3.12751
   D94        3.13661  -0.00003  -0.00012  -0.00002  -0.00014   3.13647
   D95        0.01475  -0.00001   0.00015   0.00012   0.00027   0.01502
   D96       -0.00283  -0.00003  -0.00033  -0.00024  -0.00057  -0.00339
   D97       -3.12468  -0.00001  -0.00006  -0.00010  -0.00016  -3.12485
   D98        0.00032  -0.00001  -0.00005   0.00028   0.00023   0.00055
   D99        3.06594  -0.00003  -0.00066  -0.00026  -0.00092   3.06501
   D100      -3.12712   0.00000   0.00032   0.00021   0.00053  -3.12660
   D101      -0.06151  -0.00002  -0.00029  -0.00033  -0.00063  -0.06213
   D102       0.00318   0.00002   0.00032   0.00043   0.00075   0.00392
   D103      -3.11214   0.00001  -0.00004   0.00003  -0.00002  -3.11216
   D104       3.12499   0.00001   0.00005   0.00029   0.00034   3.12533
   D105       0.00968  -0.00001  -0.00031  -0.00011  -0.00043   0.00925
   D106      -0.00214  -0.00001  -0.00017  -0.00043  -0.00060  -0.00273
   D107      -3.06096   0.00001   0.00051   0.00013   0.00064  -3.06032
   D108       3.11330   0.00001   0.00019  -0.00003   0.00016   3.11346
   D109       0.05447   0.00003   0.00087   0.00053   0.00140   0.05587
   D110       0.32516   0.00001   0.00063  -0.00088  -0.00025   0.32491
   D111       1.92711   0.00001   0.00068  -0.00035   0.00033   1.92744
   D112      -2.92032   0.00002   0.00041  -0.00049  -0.00008  -2.92040
   D113      -1.31184   0.00003  -0.00014  -0.00114  -0.00128  -1.31313
   D114      -2.91108  -0.00002  -0.00014  -0.00153  -0.00167  -2.91275
   D115      -1.30913  -0.00001  -0.00008  -0.00100  -0.00109  -1.31022
   D116       0.12662   0.00000  -0.00035  -0.00115  -0.00150   0.12512
   D117       1.73510   0.00001  -0.00091  -0.00180  -0.00270   1.73240
   D118       0.16512  -0.00001  -0.00014   0.00044   0.00031   0.16543
   D119      -2.11169  -0.00005  -0.00102   0.00028  -0.00073  -2.11242
   D120       0.01073   0.00001  -0.00028   0.00189   0.00161   0.01234
   D121      -1.62243   0.00001  -0.00027   0.00120   0.00093  -1.62150
   D122      -3.02309  -0.00002  -0.00013   0.00138   0.00125  -3.02184
   D123       1.66361   0.00002   0.00048   0.00239   0.00286   1.66647
   D124      -2.10577  -0.00002  -0.00098   0.00176   0.00079  -2.10497
   D125       2.54427  -0.00002  -0.00097   0.00108   0.00011   2.54437
   D126       1.14360  -0.00005  -0.00083   0.00126   0.00043   1.14404
   D127      -0.45288  -0.00001  -0.00022   0.00226   0.00204  -0.45084
   D128       0.88031  -0.00002   0.00019   0.00024   0.00043   0.88074
   D129      -2.27937  -0.00001   0.00040   0.00027   0.00067  -2.27870
   D130       0.10035  -0.00001  -0.00049  -0.00032  -0.00082   0.09953
   D131      -3.09732   0.00000   0.00010   0.00028   0.00039  -3.09693
   D132      -3.02379  -0.00001  -0.00070  -0.00035  -0.00105  -3.02484
   D133       0.06173   0.00000  -0.00010   0.00025   0.00015   0.06188
   D134      -1.12287   0.00000  -0.00016   0.00049   0.00033  -1.12254
   D135       0.91948   0.00000  -0.00018   0.00047   0.00028   0.91976
   D136       3.04897   0.00000  -0.00022   0.00047   0.00025   3.04923
   D137       2.00152   0.00000   0.00004   0.00052   0.00056   2.00208
   D138      -2.23931   0.00000   0.00002   0.00050   0.00052  -2.23880
   D139      -0.10982   0.00000  -0.00002   0.00050   0.00048  -0.10934
   D140       3.04986   0.00002   0.00073  -0.00015   0.00058   3.05043
   D141       1.22740  -0.00001   0.00059  -0.00043   0.00016   1.22756
   D142      -1.48299  -0.00006  -0.00048   0.00026  -0.00022  -1.48320
   D143      -0.18605   0.00003   0.00022   0.00015   0.00037  -0.18568
   D144      -0.09813   0.00001   0.00013  -0.00042  -0.00028  -0.09841
   D145      -1.57880  -0.00001   0.00009  -0.00108  -0.00099  -1.57979
   D146       0.43982   0.00000  -0.00016  -0.00127  -0.00143   0.43839
   D147       2.52155  -0.00001  -0.00018  -0.00124  -0.00142   2.52013
   D148       1.61888  -0.00002  -0.00051  -0.00168  -0.00220   1.61668
   D149      -2.64569   0.00000  -0.00076  -0.00187  -0.00263  -2.64832
   D150      -0.56396  -0.00002  -0.00078  -0.00185  -0.00263  -0.56659
   D151       0.69823   0.00002   0.00135  -0.00083   0.00052   0.69875
   D152      -2.51080   0.00002   0.00100  -0.00102  -0.00001  -2.51082
   D153      -1.37572   0.00000   0.00154  -0.00075   0.00079  -1.37494
   D154       1.69843   0.00000   0.00119  -0.00094   0.00025   1.69868
   D155       2.85852   0.00001   0.00150  -0.00061   0.00089   2.85941
   D156      -0.35051   0.00001   0.00115  -0.00080   0.00035  -0.35016
   D157       0.86810  -0.00003  -0.00061   0.00062   0.00001   0.86811
   D158      -2.20073  -0.00003  -0.00024   0.00081   0.00058  -2.20015
   D159      -0.00042   0.00000   0.00010   0.00008   0.00019  -0.00023
   D160      -2.93933  -0.00002   0.00008  -0.00024  -0.00015  -2.93948
   D161       3.07198   0.00000  -0.00027  -0.00011  -0.00038   3.07159
   D162       0.13307  -0.00002  -0.00029  -0.00043  -0.00072   0.13235
   D163      -2.64662  -0.00002   0.00024   0.00011   0.00036  -2.64627
   D164       0.55971  -0.00007  -0.00059  -0.00112  -0.00171   0.55800
   D165      -1.12637  -0.00002  -0.00018  -0.00061  -0.00079  -1.12717
   D166       2.13217   0.00005  -0.00006   0.00014   0.00008   2.13225
   D167      -2.90834   0.00001   0.00144   0.00056   0.00200  -2.90634
   D168      -0.83793   0.00001   0.00160   0.00057   0.00217  -0.83576
   D169       1.27895   0.00000   0.00110   0.00049   0.00159   1.28055
   D170       0.43417   0.00000   0.00142   0.00025   0.00167   0.43584
   D171       2.50458   0.00000   0.00158   0.00026   0.00184   2.50642
   D172      -1.66172  -0.00002   0.00108   0.00018   0.00127  -1.66046
   D173       3.12928  -0.00002  -0.00057  -0.00050  -0.00108   3.12820
   D174      -1.33248   0.00000  -0.00043  -0.00017  -0.00060  -1.33308
   D175       1.38198   0.00005   0.00058  -0.00099  -0.00041   1.38157
   D176       0.07029  -0.00004  -0.00009  -0.00083  -0.00093   0.06936
   D177       1.08617  -0.00002   0.00039  -0.00052  -0.00013   1.08604
   D178       3.12843   0.00000   0.00067  -0.00041   0.00026   3.12869
   D179      -1.02808   0.00000   0.00050  -0.00045   0.00004  -1.02804
   D180      -0.91160  -0.00002   0.00032  -0.00051  -0.00019  -0.91179
   D181       1.13066   0.00001   0.00060  -0.00040   0.00020   1.13086
   D182      -3.02585   0.00001   0.00043  -0.00045  -0.00002  -3.02587
   D183      -3.02171  -0.00002   0.00045  -0.00050  -0.00005  -3.02176
   D184      -0.97945   0.00000   0.00073  -0.00039   0.00034  -0.97911
   D185       1.14722   0.00000   0.00055  -0.00043   0.00012   1.14734
   D186      -3.05695   0.00001   0.00139  -0.00082   0.00057  -3.05638
   D187      -0.97190   0.00001   0.00147  -0.00080   0.00068  -0.97123
   D188       1.13032   0.00000   0.00150  -0.00091   0.00058   1.13090
   D189      -1.04912   0.00000   0.00129  -0.00091   0.00038  -1.04874
   D190       1.03592   0.00000   0.00137  -0.00088   0.00050   1.03642
   D191       3.13815  -0.00002   0.00140  -0.00100   0.00040   3.13855
   D192       1.04600  -0.00001   0.00126  -0.00093   0.00033   1.04633
   D193       3.13104  -0.00001   0.00134  -0.00090   0.00044   3.13148
   D194      -1.04992  -0.00002   0.00137  -0.00102   0.00034  -1.04957
   D195      -2.63952   0.00000   0.00104   0.00049   0.00154  -2.63798
   D196       0.52979   0.00001   0.00133   0.00057   0.00190   0.53169
   D197       1.49303   0.00001   0.00090   0.00058   0.00148   1.49452
   D198      -1.62084   0.00002   0.00119   0.00066   0.00185  -1.61900
   D199      -0.48075  -0.00001   0.00080   0.00047   0.00127  -0.47948
   D200       2.68856   0.00000   0.00109   0.00055   0.00163   2.69019
   D201      -3.02461  -0.00001   0.00115  -0.00119  -0.00004  -3.02465
   D202       0.08864  -0.00002   0.00085  -0.00128  -0.00042   0.08822
   D203       0.01962   0.00001  -0.00071   0.00014  -0.00057   0.01904
   D204       2.97095   0.00002  -0.00133   0.00159   0.00025   2.97120
   D205      -3.09375   0.00002  -0.00042   0.00022  -0.00020  -3.09395
   D206      -0.14242   0.00003  -0.00104   0.00167   0.00063  -0.14179
         Item               Value     Threshold  Converged?
 Maximum Force            0.000229     0.000450     YES
 RMS     Force            0.000025     0.000300     YES
 Maximum Displacement     0.029610     0.001800     NO 
 RMS     Displacement     0.007214     0.001200     NO 
 Predicted change in Energy=-2.040731D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.606865   -1.254812    0.929716
      2          6           0        6.122151   -0.079965    0.071431
      3          6           0        5.183941    1.144347    0.096734
      4          6           0        3.849177    0.902197   -0.605571
      5          8           0        3.718111    0.073524   -1.552950
      6          8           0        2.822960    1.649922   -0.156350
      7          6           0        2.484788   -4.964052   -1.563730
      8          6           0        1.234693   -4.950650   -2.468752
      9          6           0        0.377654   -3.732006   -2.253554
     10          6           0        0.440555   -2.699792   -1.331658
     11          7           0       -0.726923   -3.420647   -3.066934
     12          6           0       -1.279686   -2.240813   -2.634876
     13          7           0       -0.591972   -1.781477   -1.580920
     14          6           0       -4.525420   -3.386465    2.530666
     15          6           0       -4.870207   -1.893397    2.712524
     16          6           0       -3.941554   -0.981768    1.954980
     17          6           0       -2.926459   -1.226649    1.043048
     18          7           0       -3.975253    0.417244    2.082800
     19          6           0       -3.006487    0.961934    1.272975
     20          7           0       -2.356125   -0.013495    0.628492
     21          1           0        4.635881   -1.606891    0.557755
     22          1           0        5.493146   -0.956575    1.982855
     23          1           0        6.305181   -2.101003    0.898123
     24          1           0        7.115947    0.227165    0.427416
     25          1           0        6.234343   -0.412965   -0.967525
     26          1           0        4.981716    1.473274    1.124080
     27          1           0        5.665662    1.992036   -0.415007
     28          1           0        3.114015   -4.085458   -1.747458
     29          1           0        3.084016   -5.859870   -1.760646
     30          1           0        2.206460   -4.973286   -0.502586
     31          1           0        1.552277   -4.990794   -3.521579
     32          1           0        0.642038   -5.859964   -2.286128
     33          1           0        1.146978   -2.532858   -0.536334
     34          1           0       -1.048414   -3.969532   -3.854297
     35          1           0       -2.123500   -1.750459   -3.092011
     36          1           0       -4.595482   -3.685352    1.477518
     37          1           0       -3.510640   -3.604865    2.884227
     38          1           0       -5.223973   -4.008153    3.101370
     39          1           0       -4.835735   -1.642786    3.783481
     40          1           0       -5.906861   -1.719539    2.386337
     41          1           0       -2.564262   -2.171117    0.673327
     42          1           0       -4.598946    0.936718    2.687417
     43          1           0       -2.784875    2.012979    1.187274
     44          8           0        0.925014    0.968423   -1.498162
     45          1           0        1.420731    0.419280   -2.143632
     46          1           0        1.826726    1.368416   -0.782660
     47          6           0       -2.761800    1.958986   -2.353102
     48          8           0       -2.096573    0.893437   -2.168547
     49          7           0       -2.184715    3.193955   -2.296211
     50          6           0       -0.743306    3.401471   -2.140792
     51          6           0       -0.272023    3.510164   -0.683929
     52          8           0       -0.761598    2.755998    0.222058
     53          7           0        0.733945    4.384539   -0.458151
     54          1           0       -0.207873    2.520217   -2.521884
     55          1           0       -0.448774    4.283448   -2.720308
     56          1           0       -2.777653    4.007258   -2.413518
     57          1           0        1.105684    4.901725   -1.247328
     58          6           0        1.485877    4.453286    0.810238
     59          1           0        2.065389    5.380698    0.825915
     60          1           0        0.785140    4.463807    1.651175
     61          1           0        2.160105    3.591413    0.885204
     62          6           0       -4.243380    1.902852   -2.671767
     63          1           0       -4.381776    1.406324   -3.639322
     64          1           0       -4.750568    1.294286   -1.916210
     65          1           0       -4.714194    2.890118   -2.716292
     66         30           0       -0.677234    0.098210   -0.661175
     67          6           0        1.874280   -0.331889    4.497052
     68          1           0        2.109211    0.733584    4.648277
     69          1           0        2.694933   -0.879004    4.979557
     70          6           0        1.895474   -0.688979    2.992845
     71          1           0        2.901952   -0.524970    2.579804
     72          1           0        1.673558   -1.753210    2.855103
     73          8           0        0.494588   -0.483979    1.027660
     74          6           0        0.938850    0.074554    2.085832
     75          7           0        0.603281    1.347643    2.404529
     76          1           0        0.998001    1.786232    3.225033
     77          1           0        0.084677    1.924528    1.733725
     78          6           0        0.546568   -0.689791    5.199385
     79          1           0        0.349094   -1.767244    5.127182
     80          1           0        0.583968   -0.427690    6.263749
     81          1           0       -0.305270   -0.161749    4.750978
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932755      0.0765143      0.0696643
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.5963350127 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33011 LenP2D=  118750.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000432    0.000667   -0.000036 Ang=   0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561828     A.U. after    9 cycles
            NFock=  9  Conv=0.35D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33011 LenP2D=  118750.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001115   -0.000048659    0.000008362
      3        6           0.000030167    0.000043313   -0.000017240
      4        6           0.000027161    0.000006207   -0.000043482
      5        8          -0.000063278    0.000027449   -0.000035879
      6        8           0.000001696   -0.000004304    0.000041880
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000006199    0.000003636   -0.000007285
      9        6           0.000061271   -0.000023743   -0.000000643
     10        6          -0.000057209    0.000009860    0.000000825
     11        7          -0.000020418   -0.000002349   -0.000001680
     12        6          -0.000020800   -0.000049394   -0.000001742
     13        7           0.000008112    0.000034578    0.000034467
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005310    0.000006299    0.000003425
     16        6           0.000009589   -0.000006299    0.000019785
     17        6          -0.000016882    0.000044620   -0.000027540
     18        7          -0.000012338   -0.000032328   -0.000018309
     19        6          -0.000006983    0.000051862    0.000014632
     20        7           0.000014763   -0.000091100   -0.000022228
     21        1           0.000000104   -0.000002406    0.000006090
     22        1          -0.000007514   -0.000002192   -0.000006443
     23        1          -0.000003642   -0.000011013   -0.000000674
     24        1           0.000002642    0.000000598   -0.000000519
     25        1           0.000000063    0.000000146    0.000000275
     26        1          -0.000001623    0.000001442    0.000003350
     27        1          -0.000020497   -0.000017618    0.000016837
     28        1          -0.000004554    0.000005949   -0.000001057
     29        1           0.000000602   -0.000001840    0.000001838
     30        1          -0.000000589    0.000000364    0.000001920
     31        1           0.000003419   -0.000001212    0.000001134
     32        1          -0.000002316   -0.000005879   -0.000002715
     33        1           0.000013894    0.000011601   -0.000006762
     34        1          -0.000004287    0.000012386    0.000008657
     35        1           0.000002475    0.000003074    0.000000715
     36        1          -0.000000269   -0.000001492    0.000003763
     37        1          -0.000003409   -0.000000860   -0.000001791
     38        1           0.000000758   -0.000002833   -0.000003188
     39        1          -0.000011418   -0.000006392   -0.000005983
     40        1           0.000004257    0.000006227   -0.000011273
     41        1           0.000020934   -0.000006372    0.000015140
     42        1           0.000001761    0.000004660    0.000005627
     43        1           0.000015149   -0.000005470    0.000005014
     44        8           0.000048442   -0.000055954    0.000158344
     45        1           0.000148938   -0.000030210    0.000094834
     46        1          -0.000141288    0.000042983   -0.000195763
     47        6          -0.000020754   -0.000064364   -0.000000493
     48        8           0.000082245   -0.000005712    0.000042781
     49        7          -0.000033830    0.000046721   -0.000007691
     50        6           0.000040497   -0.000006994   -0.000013343
     51        6          -0.000020307    0.000022754    0.000023743
     52        8          -0.000032746   -0.000089833   -0.000007091
     53        7          -0.000023792   -0.000003963   -0.000026313
     54        1          -0.000007800   -0.000001193    0.000011192
     55        1          -0.000012435    0.000004655    0.000009464
     56        1           0.000001935   -0.000003728   -0.000012938
     57        1           0.000014320    0.000008184    0.000001054
     58        6           0.000023013   -0.000006278    0.000040988
     59        1           0.000002460   -0.000010127   -0.000003738
     60        1           0.000007291    0.000010142   -0.000020470
     61        1          -0.000008504    0.000009057    0.000003464
     62        6          -0.000004113    0.000007694    0.000005521
     63        1          -0.000001262   -0.000001078    0.000001086
     64        1           0.000000042   -0.000001168   -0.000000780
     65        1           0.000001145    0.000000626    0.000002988
     66       30          -0.000082526    0.000173876   -0.000082208
     67        6           0.000020928   -0.000014749   -0.000008687
     68        1          -0.000000530    0.000060652   -0.000014112
     69        1          -0.000021004   -0.000028875    0.000007234
     70        6          -0.000051411   -0.000058066    0.000061159
     71        1           0.000003422    0.000035249   -0.000031197
     72        1           0.000004730    0.000010700   -0.000014160
     73        8           0.000083848    0.000073442   -0.000037581
     74        6          -0.000014741   -0.000131197    0.000052374
     75        7          -0.000047981   -0.000027633    0.000056225
     76        1          -0.000025331    0.000027618   -0.000048461
     77        1           0.000087434    0.000022675    0.000015004
     78        6           0.000008224   -0.000006646    0.000007912
     79        1           0.000006416   -0.000044440    0.000005064
     80        1           0.000001287    0.000001591   -0.000052137
     81        1           0.000017235    0.000040864   -0.000012380
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000195763 RMS     0.000036800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000209051 RMS     0.000022218
 Search for a local minimum.
 Step number  45 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
 DE= -6.49D-06 DEPred=-2.04D-06 R= 3.18D+00
 TightC=F SS=  1.41D+00  RLast= 2.30D-02 DXNew= 2.1213D+00 6.9083D-02
 Trust test= 3.18D+00 RLast= 2.30D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1
 ITU=  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00078   0.00133   0.00173   0.00207   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00253   0.00294   0.00368
     Eigenvalues ---    0.00385   0.00428   0.00497   0.00547   0.00576
     Eigenvalues ---    0.00643   0.00873   0.00984   0.01039   0.01086
     Eigenvalues ---    0.01265   0.01313   0.01374   0.01488   0.01522
     Eigenvalues ---    0.01629   0.01713   0.01788   0.01818   0.01886
     Eigenvalues ---    0.01950   0.01993   0.02035   0.02154   0.02208
     Eigenvalues ---    0.02222   0.02252   0.02300   0.02441   0.02640
     Eigenvalues ---    0.02869   0.02963   0.03089   0.03244   0.03378
     Eigenvalues ---    0.03442   0.03472   0.03494   0.03588   0.03867
     Eigenvalues ---    0.04059   0.04071   0.04164   0.04413   0.04717
     Eigenvalues ---    0.04788   0.05058   0.05154   0.05371   0.05384
     Eigenvalues ---    0.05400   0.05411   0.05425   0.05445   0.05486
     Eigenvalues ---    0.05497   0.05522   0.05531   0.05704   0.05915
     Eigenvalues ---    0.06072   0.06491   0.06795   0.06906   0.06987
     Eigenvalues ---    0.07376   0.07494   0.07575   0.07779   0.08322
     Eigenvalues ---    0.08417   0.08563   0.08705   0.09291   0.09374
     Eigenvalues ---    0.09412   0.09488   0.09648   0.09694   0.10031
     Eigenvalues ---    0.10193   0.10257   0.10618   0.11323   0.12177
     Eigenvalues ---    0.12497   0.12667   0.12850   0.12898   0.13170
     Eigenvalues ---    0.13355   0.13718   0.14050   0.14448   0.14845
     Eigenvalues ---    0.15550   0.15801   0.15856   0.15950   0.15961
     Eigenvalues ---    0.15976   0.15989   0.15992   0.15994   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16009   0.16014   0.16017   0.16023
     Eigenvalues ---    0.16038   0.16054   0.16071   0.16116   0.16140
     Eigenvalues ---    0.16195   0.16239   0.16748   0.17196   0.18945
     Eigenvalues ---    0.20161   0.21052   0.21494   0.21762   0.21945
     Eigenvalues ---    0.22058   0.22285   0.22488   0.22628   0.22840
     Eigenvalues ---    0.22920   0.23454   0.23539   0.23547   0.23986
     Eigenvalues ---    0.24518   0.24865   0.24990   0.25096   0.26371
     Eigenvalues ---    0.27750   0.27890   0.28009   0.28104   0.28268
     Eigenvalues ---    0.28383   0.28603   0.29404   0.29720   0.30280
     Eigenvalues ---    0.30761   0.31588   0.31810   0.32144   0.33382
     Eigenvalues ---    0.33589   0.33632   0.33669   0.33674   0.33755
     Eigenvalues ---    0.33765   0.33780   0.33860   0.33977   0.33989
     Eigenvalues ---    0.34034   0.34040   0.34054   0.34068   0.34094
     Eigenvalues ---    0.34108   0.34124   0.34165   0.34174   0.34252
     Eigenvalues ---    0.34287   0.34300   0.34302   0.34351   0.34721
     Eigenvalues ---    0.35147   0.35585   0.36286   0.36304   0.36321
     Eigenvalues ---    0.36350   0.36986   0.37141   0.37239   0.37261
     Eigenvalues ---    0.37344   0.37502   0.38523   0.39259   0.39557
     Eigenvalues ---    0.40528   0.42441   0.42582   0.45159   0.45200
     Eigenvalues ---    0.45474   0.45567   0.45605   0.45622   0.47885
     Eigenvalues ---    0.48596   0.48900   0.49118   0.49319   0.50541
     Eigenvalues ---    0.52318   0.54909   0.55457   0.56340   0.56786
     Eigenvalues ---    0.71489   0.72824   0.74995   0.793641000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-5.40365454D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18392    0.10980   -0.48159    0.03335    0.15451
 Iteration  1 RMS(Cart)=  0.00420050 RMS(Int)=  0.00000291
 Iteration  2 RMS(Cart)=  0.00000734 RMS(Int)=  0.00000178
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000178
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00003   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91682  -0.00002  -0.00005  -0.00003  -0.00008   2.91674
    R2        2.07451   0.00000  -0.00002   0.00001   0.00000   2.07450
    R3        2.07954   0.00001   0.00001   0.00000   0.00001   2.07955
    R4        2.07413   0.00001   0.00002   0.00001   0.00003   2.07415
    R5        2.91522   0.00004   0.00009   0.00009   0.00018   2.91540
    R6        2.07757   0.00000   0.00001  -0.00001   0.00000   2.07757
    R7        2.07260   0.00000   0.00000   0.00000   0.00000   2.07259
    R8        2.88668   0.00001  -0.00004  -0.00004  -0.00009   2.88660
    R9        2.07399   0.00000  -0.00004  -0.00002  -0.00006   2.07394
   R10        2.08085   0.00000  -0.00001   0.00000  -0.00001   2.08085
   R11        2.39138   0.00000  -0.00003  -0.00011  -0.00013   2.39125
   R12        2.54518  -0.00004   0.00002   0.00011   0.00014   2.54532
   R13        4.52999   0.00008   0.00121   0.00411   0.00532   4.53530
   R14        2.28649  -0.00003  -0.00024  -0.00146  -0.00170   2.28478
   R15        2.91654  -0.00001   0.00006   0.00001   0.00007   2.91661
   R16        2.07148   0.00001   0.00000   0.00001   0.00002   2.07150
   R17        2.07039   0.00000  -0.00001   0.00000  -0.00001   2.07038
   R18        2.07317   0.00000   0.00000  -0.00001  -0.00001   2.07317
   R19        2.84460   0.00000   0.00001   0.00000   0.00001   2.84461
   R20        2.07949   0.00000  -0.00001   0.00000  -0.00001   2.07948
   R21        2.07994   0.00000  -0.00001   0.00000  -0.00001   2.07993
   R22        2.61801   0.00002   0.00004  -0.00002   0.00003   2.61805
   R23        2.65815  -0.00002  -0.00002   0.00000  -0.00003   2.65813
   R24        2.65340   0.00001  -0.00008   0.00000  -0.00008   2.65332
   R25        2.03481   0.00000   0.00000  -0.00001  -0.00001   2.03479
   R26        2.59398  -0.00001  -0.00001   0.00002   0.00001   2.59399
   R27        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   R28        2.53164   0.00000   0.00004  -0.00001   0.00003   2.53167
   R29        2.03656   0.00000   0.00000   0.00001   0.00001   2.03657
   R30        3.95780   0.00002  -0.00017   0.00010  -0.00007   3.95774
   R31        2.91606   0.00000  -0.00003   0.00000  -0.00003   2.91604
   R32        2.07299   0.00000  -0.00001   0.00001   0.00001   2.07299
   R33        2.07223   0.00000   0.00000  -0.00001   0.00000   2.07223
   R34        2.07024   0.00000   0.00000   0.00000   0.00001   2.07025
   R35        2.84549  -0.00001  -0.00004   0.00001  -0.00004   2.84545
   R36        2.07951   0.00001   0.00001   0.00000   0.00001   2.07952
   R37        2.07979   0.00000   0.00001   0.00000   0.00000   2.07980
   R38        2.61985  -0.00002   0.00002   0.00000   0.00002   2.61987
   R39        2.65552  -0.00001  -0.00009  -0.00002  -0.00011   2.65542
   R40        2.65160  -0.00003  -0.00003  -0.00005  -0.00008   2.65153
   R41        2.03521   0.00001  -0.00001   0.00001   0.00000   2.03521
   R42        2.59864   0.00001   0.00003   0.00003   0.00006   2.59870
   R43        1.91265   0.00000  -0.00001   0.00000   0.00000   1.91264
   R44        2.52813   0.00001  -0.00002   0.00003   0.00001   2.52815
   R45        2.03631  -0.00001   0.00000   0.00000   0.00000   2.03631
   R46        4.00622   0.00002   0.00027   0.00034   0.00060   4.00682
   R47        1.85533   0.00001  -0.00005  -0.00003  -0.00008   1.85525
   R48        2.30285   0.00021   0.00027   0.00216   0.00243   2.30528
   R49        3.79125  -0.00001  -0.00030  -0.00021  -0.00051   3.79074
   R50        2.39927  -0.00003   0.00000  -0.00003  -0.00003   2.39924
   R51        2.57822   0.00005  -0.00003   0.00009   0.00006   2.57828
   R52        2.86577   0.00000  -0.00002   0.00000  -0.00002   2.86575
   R53        4.19122   0.00004  -0.00038   0.00098   0.00059   4.19181
   R54        2.76758  -0.00001   0.00002  -0.00005  -0.00004   2.76754
   R55        1.91488   0.00000   0.00000   0.00000   0.00000   1.91488
   R56        2.90082   0.00001  -0.00002  -0.00003  -0.00005   2.90077
   R57        2.07743   0.00001   0.00008   0.00003   0.00011   2.07754
   R58        2.07050   0.00001   0.00001   0.00002   0.00002   2.07052
   R59        2.41209   0.00003   0.00010   0.00003   0.00014   2.41223
   R60        2.55461  -0.00001  -0.00013  -0.00001  -0.00014   2.55447
   R61        5.29496  -0.00007   0.00012   0.00120   0.00132   5.29628
   R62        1.91644   0.00000   0.00000   0.00000   0.00000   1.91644
   R63        2.78947  -0.00003   0.00001  -0.00004  -0.00004   2.78943
   R64        2.06679  -0.00001  -0.00004   0.00000  -0.00004   2.06675
   R65        2.06864   0.00002   0.00001   0.00001   0.00003   2.06867
   R66        2.07270   0.00000   0.00001  -0.00001   0.00000   2.07270
   R67        2.07169   0.00000  -0.00001   0.00000  -0.00001   2.07168
   R68        2.06876   0.00000   0.00000   0.00000   0.00000   2.06876
   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06866
   R70        4.03724  -0.00001   0.00083  -0.00057   0.00026   4.03751
   R71        2.08153   0.00006  -0.00009   0.00005  -0.00004   2.08148
   R72        2.07493   0.00003   0.00000   0.00002   0.00002   2.07495
   R73        2.92181   0.00007   0.00002   0.00005   0.00007   2.92188
   R74        2.91789   0.00005   0.00004   0.00003   0.00007   2.91796
   R75        2.07913  -0.00001  -0.00007  -0.00001  -0.00008   2.07905
   R76        2.07079  -0.00001  -0.00007  -0.00002  -0.00009   2.07070
   R77        2.87883   0.00003   0.00004   0.00004   0.00008   2.87891
   R78        2.41194  -0.00005  -0.00001  -0.00001  -0.00002   2.41192
   R79        2.55982   0.00001   0.00008  -0.00003   0.00005   2.55986
   R80        1.90983   0.00006   0.00000   0.00001   0.00001   1.90984
   R81        1.93798   0.00007  -0.00012   0.00007  -0.00005   1.93793
   R82        2.07450   0.00004  -0.00007   0.00003  -0.00004   2.07446
   R83        2.07265   0.00005  -0.00001   0.00003   0.00002   2.07266
   R84        2.07485   0.00003  -0.00001   0.00002   0.00001   2.07486
    A1        1.92942   0.00000   0.00007   0.00001   0.00008   1.92950
    A2        1.93946   0.00000   0.00002   0.00000   0.00002   1.93949
    A3        1.93736   0.00001  -0.00005   0.00001  -0.00003   1.93733
    A4        1.89629   0.00000  -0.00002   0.00001   0.00000   1.89629
    A5        1.88150   0.00000   0.00002  -0.00003  -0.00002   1.88149
    A6        1.87783  -0.00001  -0.00005  -0.00001  -0.00005   1.87778
    A7        1.97352   0.00002   0.00007   0.00005   0.00011   1.97363
    A8        1.91172  -0.00001   0.00003  -0.00006  -0.00002   1.91170
    A9        1.90689   0.00000   0.00000   0.00005   0.00005   1.90693
   A10        1.89941  -0.00001  -0.00005  -0.00004  -0.00009   1.89932
   A11        1.89517  -0.00001  -0.00006   0.00001  -0.00005   1.89512
   A12        1.87453   0.00000   0.00001  -0.00001   0.00000   1.87453
   A13        1.98020   0.00001  -0.00027  -0.00008  -0.00035   1.97985
   A14        1.94472  -0.00001  -0.00001   0.00006   0.00006   1.94478
   A15        1.91482  -0.00002  -0.00020  -0.00013  -0.00033   1.91449
   A16        1.89322   0.00001   0.00018   0.00008   0.00026   1.89348
   A17        1.86568   0.00000   0.00013  -0.00001   0.00012   1.86580
   A18        1.85971   0.00001   0.00020   0.00010   0.00030   1.86001
   A19        2.13944  -0.00003  -0.00019  -0.00001  -0.00020   2.13925
   A20        2.00912   0.00004   0.00014  -0.00003   0.00011   2.00923
   A21        2.13450  -0.00001   0.00006   0.00003   0.00009   2.13459
   A22        1.76123   0.00007  -0.00014  -0.00023  -0.00037   1.76086
   A23        1.90238  -0.00003   0.00019   0.00040   0.00059   1.90297
   A24        1.93874   0.00000  -0.00004   0.00002  -0.00003   1.93872
   A25        1.92273   0.00000  -0.00005   0.00001  -0.00003   1.92270
   A26        1.94096   0.00000   0.00001  -0.00001   0.00000   1.94096
   A27        1.88733   0.00000   0.00005  -0.00006  -0.00001   1.88732
   A28        1.89072   0.00000   0.00003   0.00001   0.00004   1.89076
   A29        1.88149   0.00000   0.00001   0.00002   0.00002   1.88152
   A30        1.96531   0.00000   0.00003   0.00000   0.00003   1.96534
   A31        1.90388   0.00000  -0.00003  -0.00004  -0.00008   1.90380
   A32        1.90887   0.00000  -0.00003   0.00003   0.00000   1.90887
   A33        1.90776   0.00000   0.00003  -0.00001   0.00002   1.90778
   A34        1.91616   0.00000  -0.00002   0.00003   0.00000   1.91617
   A35        1.85877   0.00000   0.00003  -0.00001   0.00002   1.85879
   A36        2.30833   0.00000  -0.00006  -0.00003  -0.00008   2.30825
   A37        2.14554  -0.00001   0.00007   0.00003   0.00010   2.14564
   A38        1.82918   0.00001  -0.00001  -0.00001  -0.00002   1.82916
   A39        1.91322  -0.00001   0.00001   0.00002   0.00003   1.91325
   A40        2.26114   0.00002  -0.00009   0.00002  -0.00007   2.26107
   A41        2.10850  -0.00002   0.00007  -0.00003   0.00004   2.10854
   A42        1.90124   0.00000   0.00001   0.00000   0.00001   1.90125
   A43        2.18851   0.00001   0.00000   0.00001   0.00001   2.18853
   A44        2.19324   0.00000  -0.00001  -0.00001  -0.00002   2.19322
   A45        1.91305   0.00002  -0.00001   0.00000  -0.00001   1.91304
   A46        2.18079  -0.00001   0.00006  -0.00001   0.00005   2.18085
   A47        2.18908  -0.00001  -0.00005   0.00000  -0.00004   2.18903
   A48        1.86806  -0.00001   0.00001  -0.00001  -0.00001   1.86805
   A49        2.13999  -0.00003   0.00011  -0.00018  -0.00006   2.13992
   A50        2.25533   0.00005  -0.00027   0.00025  -0.00002   2.25531
   A51        1.94174   0.00000  -0.00002   0.00001   0.00000   1.94174
   A52        1.94065   0.00000   0.00002  -0.00002   0.00000   1.94065
   A53        1.92326   0.00000  -0.00002   0.00001  -0.00002   1.92324
   A54        1.89060   0.00000   0.00001   0.00000   0.00001   1.89061
   A55        1.88051   0.00000   0.00003  -0.00002   0.00001   1.88052
   A56        1.88503   0.00000  -0.00003   0.00002   0.00000   1.88503
   A57        1.97002  -0.00002  -0.00004  -0.00001  -0.00005   1.96997
   A58        1.90503   0.00000  -0.00003   0.00002  -0.00001   1.90502
   A59        1.90538   0.00001   0.00004  -0.00003   0.00001   1.90539
   A60        1.90967   0.00000   0.00000   0.00001   0.00000   1.90967
   A61        1.91364   0.00001   0.00004   0.00002   0.00005   1.91369
   A62        1.85664   0.00000   0.00000  -0.00001  -0.00001   1.85664
   A63        2.31252   0.00000  -0.00012   0.00001  -0.00011   2.31241
   A64        2.14384   0.00000   0.00010   0.00000   0.00010   2.14393
   A65        1.82683   0.00000   0.00002  -0.00001   0.00002   1.82685
   A66        1.91690   0.00001  -0.00003   0.00002   0.00000   1.91689
   A67        2.24844  -0.00001  -0.00004  -0.00005  -0.00009   2.24835
   A68        2.11774   0.00001   0.00006   0.00002   0.00009   2.11783
   A69        1.90062   0.00000   0.00001   0.00000   0.00001   1.90063
   A70        2.18963   0.00000   0.00001   0.00001   0.00002   2.18965
   A71        2.19274   0.00000  -0.00001  -0.00001  -0.00002   2.19272
   A72        1.91492  -0.00002  -0.00003  -0.00002  -0.00004   1.91488
   A73        2.18716   0.00000  -0.00009   0.00002  -0.00006   2.18709
   A74        2.18081   0.00002   0.00011  -0.00001   0.00010   2.18091
   A75        1.86550   0.00001   0.00002   0.00000   0.00002   1.86552
   A76        2.14978   0.00002  -0.00009   0.00031   0.00023   2.15001
   A77        2.26480  -0.00003  -0.00002  -0.00030  -0.00033   2.26447
   A78        1.76807   0.00005   0.00014   0.00041   0.00055   1.76862
   A79        2.02073  -0.00004   0.00009  -0.00039  -0.00030   2.02043
   A80        2.08101  -0.00002   0.00068  -0.00041   0.00028   2.08129
   A81        1.98511  -0.00009  -0.00011  -0.00108  -0.00119   1.98393
   A82        2.13175   0.00001  -0.00008   0.00005  -0.00003   2.13173
   A83        2.10757   0.00000  -0.00002   0.00001  -0.00001   2.10756
   A84        2.04374  -0.00001   0.00010  -0.00006   0.00004   2.04377
   A85        2.39647  -0.00004   0.00017  -0.00051  -0.00034   2.39614
   A86        2.15194   0.00001  -0.00010   0.00001  -0.00009   2.15185
   A87        2.06483  -0.00001   0.00007  -0.00002   0.00005   2.06488
   A88        2.06515  -0.00001   0.00006   0.00001   0.00007   2.06522
   A89        1.99645   0.00000  -0.00009   0.00009  -0.00001   1.99644
   A90        1.90603   0.00000   0.00000   0.00000   0.00000   1.90603
   A91        1.89917   0.00000   0.00006   0.00006   0.00012   1.89929
   A92        1.80928   0.00000  -0.00002  -0.00008  -0.00010   1.80918
   A93        1.94169   0.00000   0.00021  -0.00006   0.00015   1.94184
   A94        1.90817  -0.00001  -0.00017  -0.00002  -0.00019   1.90798
   A95        2.11069  -0.00001  -0.00023   0.00008  -0.00015   2.11054
   A96        2.01836   0.00000   0.00018   0.00001   0.00019   2.01855
   A97        2.15200   0.00001   0.00003  -0.00008  -0.00005   2.15195
   A98        1.90197   0.00002   0.00009  -0.00045  -0.00036   1.90161
   A99        2.06310  -0.00001  -0.00006   0.00002  -0.00004   2.06306
   A100       2.15640   0.00000   0.00010  -0.00006   0.00004   2.15644
   A101       2.04675   0.00001   0.00002   0.00007   0.00008   2.04684
   A102       1.89834   0.00000   0.00001  -0.00003  -0.00001   1.89833
   A103       1.91183   0.00001  -0.00005   0.00007   0.00002   1.91185
   A104       1.91268   0.00000  -0.00013   0.00007  -0.00006   1.91263
   A105       1.89655  -0.00001   0.00010  -0.00002   0.00008   1.89663
   A106       1.91731  -0.00001   0.00024  -0.00011   0.00014   1.91745
   A107       1.92681   0.00001  -0.00018   0.00001  -0.00016   1.92665
   A108       1.90239   0.00000   0.00000  -0.00002  -0.00001   1.90238
   A109       1.90517   0.00000  -0.00005   0.00000  -0.00006   1.90511
   A110       1.97724   0.00000   0.00000   0.00001   0.00001   1.97726
   A111       1.87430   0.00000  -0.00001   0.00000  -0.00001   1.87429
   A112       1.89471   0.00000   0.00003   0.00000   0.00003   1.89474
   A113       1.90727   0.00000   0.00003   0.00001   0.00004   1.90731
   A114       1.82565   0.00001   0.00036  -0.00004   0.00033   1.82597
   A115       1.74525  -0.00003  -0.00066  -0.00030  -0.00096   1.74428
   A116       1.62020  -0.00001   0.00028   0.00029   0.00056   1.62076
   A117       1.65113  -0.00002   0.00008   0.00006   0.00014   1.65127
   A118       1.49627   0.00002  -0.00019  -0.00058  -0.00078   1.49550
   A119       1.40441   0.00000  -0.00010   0.00009  -0.00001   1.40440
   A120       1.50989  -0.00006  -0.00041  -0.00002  -0.00044   1.50945
   A121       1.64288   0.00000   0.00009  -0.00013  -0.00004   1.64284
   A122       1.31204   0.00001   0.00038   0.00015   0.00053   1.31257
   A123       1.58074   0.00006   0.00043   0.00064   0.00108   1.58181
   A124       1.42515   0.00003  -0.00010   0.00027   0.00017   1.42532
   A125       1.59662   0.00000  -0.00018  -0.00056  -0.00074   1.59588
   A126       1.83615   0.00002  -0.00001   0.00006   0.00004   1.83619
   A127       1.93269  -0.00002   0.00014  -0.00003   0.00011   1.93280
   A128       1.92320  -0.00004  -0.00002  -0.00005  -0.00007   1.92313
   A129       1.87779  -0.00004  -0.00008  -0.00011  -0.00019   1.87759
   A130       1.90423  -0.00001  -0.00008   0.00001  -0.00007   1.90416
   A131       1.98315   0.00009   0.00004   0.00012   0.00016   1.98331
   A132       1.92127  -0.00003  -0.00002  -0.00016  -0.00018   1.92108
   A133       1.92177   0.00000  -0.00011   0.00002  -0.00008   1.92168
   A134       2.04302   0.00000   0.00000  -0.00007  -0.00006   2.04296
   A135       1.85755   0.00002   0.00037   0.00009   0.00047   1.85801
   A136       1.85065   0.00001  -0.00024   0.00009  -0.00015   1.85050
   A137       1.85954   0.00000   0.00003   0.00005   0.00008   1.85962
   A138       2.38480   0.00002  -0.00014   0.00056   0.00042   2.38522
   A139       2.08617   0.00011   0.00009   0.00013   0.00022   2.08638
   A140       2.07890   0.00000  -0.00018  -0.00002  -0.00020   2.07871
   A141       2.11777  -0.00011   0.00008  -0.00011  -0.00003   2.11774
   A142       2.09684   0.00001  -0.00012   0.00001  -0.00012   2.09672
   A143       2.09446   0.00000   0.00007   0.00002   0.00009   2.09454
   A144       2.07651   0.00000   0.00018  -0.00002   0.00016   2.07667
   A145       1.93078   0.00001  -0.00005   0.00007   0.00002   1.93081
   A146       1.93552   0.00000   0.00001  -0.00009  -0.00008   1.93544
   A147       1.94968  -0.00001   0.00005   0.00000   0.00005   1.94973
   A148       1.88022   0.00000   0.00007   0.00000   0.00007   1.88028
   A149       1.88137   0.00001   0.00008   0.00006   0.00014   1.88151
   A150       1.88373  -0.00001  -0.00016  -0.00004  -0.00020   1.88352
   A151       2.99686   0.00001   0.00008   0.00031   0.00040   2.99726
   A152       3.23005   0.00002   0.00027   0.00005   0.00032   3.23037
   A153       3.57089  -0.00002  -0.00030  -0.00034  -0.00064   3.57026
   A154       3.27133  -0.00002   0.00036   0.00035   0.00070   3.27203
   A155       3.13773   0.00004  -0.00019   0.00037   0.00018   3.13791
   A156       3.24531  -0.00002  -0.00015  -0.00051  -0.00066   3.24465
   A157       3.15942   0.00002  -0.00002  -0.00063  -0.00064   3.15878
   A158       3.24794   0.00005   0.00050   0.00054   0.00104   3.24898
    D1        1.06764   0.00000   0.00005   0.00006   0.00011   1.06775
    D2       -3.09397   0.00000   0.00005   0.00000   0.00005  -3.09392
    D3       -1.04507   0.00000   0.00009  -0.00002   0.00006  -1.04501
    D4       -1.03941   0.00000   0.00001   0.00003   0.00005  -1.03936
    D5        1.08217   0.00000   0.00002  -0.00003  -0.00001   1.08216
    D6        3.13107  -0.00001   0.00005  -0.00005   0.00000   3.13107
    D7       -3.12848   0.00000   0.00009   0.00003   0.00012  -3.12836
    D8       -1.00690   0.00000   0.00009  -0.00003   0.00006  -1.00684
    D9        1.04200   0.00000   0.00012  -0.00005   0.00007   1.04207
   D10       -1.19121  -0.00001   0.00136  -0.00065   0.00071  -1.19050
   D11        0.95159  -0.00001   0.00139  -0.00056   0.00083   0.95242
   D12        3.00680  -0.00001   0.00151  -0.00049   0.00102   3.00783
   D13        2.96348  -0.00001   0.00131  -0.00058   0.00073   2.96421
   D14       -1.17690   0.00000   0.00134  -0.00049   0.00085  -1.17605
   D15        0.87831   0.00000   0.00146  -0.00042   0.00104   0.87935
   D16        0.92812  -0.00001   0.00136  -0.00055   0.00081   0.92894
   D17        3.07093   0.00000   0.00139  -0.00046   0.00093   3.07186
   D18       -1.15705   0.00000   0.00151  -0.00038   0.00112  -1.15592
   D19       -0.48639  -0.00001  -0.00227  -0.00134  -0.00361  -0.49000
   D20        2.67144   0.00000  -0.00256  -0.00101  -0.00357   2.66787
   D21       -2.65735  -0.00001  -0.00221  -0.00142  -0.00363  -2.66098
   D22        0.50048   0.00000  -0.00250  -0.00110  -0.00360   0.49689
   D23        1.62664  -0.00003  -0.00259  -0.00157  -0.00416   1.62248
   D24       -1.49872  -0.00002  -0.00288  -0.00124  -0.00413  -1.50284
   D25       -3.08157   0.00002  -0.00081   0.00070  -0.00010  -3.08168
   D26        0.04263   0.00001  -0.00050   0.00036  -0.00014   0.04248
   D27       -3.13890   0.00000   0.00025  -0.00017   0.00009  -3.13881
   D28        0.01888   0.00001  -0.00003   0.00015   0.00013   0.01901
   D29       -0.19184  -0.00001   0.00146  -0.00105   0.00040  -0.19143
   D30       -0.15977   0.00000   0.00097  -0.00090   0.00008  -0.15969
   D31        2.04042  -0.00001   0.00167  -0.00116   0.00052   2.04094
   D32       -1.03960   0.00000  -0.00004   0.00003   0.00000  -1.03961
   D33        1.08157   0.00000   0.00000  -0.00001  -0.00001   1.08156
   D34        3.10818   0.00000   0.00000  -0.00003  -0.00003   3.10815
   D35       -3.13048   0.00000  -0.00004   0.00009   0.00004  -3.13043
   D36       -1.00930   0.00000  -0.00001   0.00004   0.00003  -1.00927
   D37        1.01730   0.00000  -0.00001   0.00003   0.00002   1.01732
   D38        1.06770   0.00000  -0.00002   0.00006   0.00004   1.06773
   D39       -3.09431   0.00000   0.00001   0.00001   0.00003  -3.09429
   D40       -1.06771   0.00000   0.00001   0.00000   0.00001  -1.06770
   D41       -0.11209   0.00000  -0.00181   0.00243   0.00062  -0.11147
   D42        3.00946  -0.00001  -0.00167   0.00192   0.00025   3.00971
   D43       -2.23105   0.00000  -0.00181   0.00249   0.00068  -2.23037
   D44        0.89050  -0.00001  -0.00167   0.00198   0.00031   0.89081
   D45        2.01920   0.00000  -0.00185   0.00249   0.00064   2.01985
   D46       -1.14244  -0.00001  -0.00171   0.00199   0.00028  -1.14216
   D47        3.11859   0.00001   0.00037  -0.00018   0.00018   3.11877
   D48        0.00494  -0.00001   0.00038  -0.00041  -0.00003   0.00491
   D49       -0.00560   0.00001   0.00024   0.00026   0.00050  -0.00510
   D50       -3.11925   0.00000   0.00026   0.00003   0.00029  -3.11896
   D51       -3.11920  -0.00001  -0.00034   0.00011  -0.00023  -3.11943
   D52        0.00242   0.00000  -0.00024   0.00013  -0.00011   0.00231
   D53        0.00705  -0.00001  -0.00024  -0.00028  -0.00051   0.00653
   D54        3.12867  -0.00001  -0.00014  -0.00026  -0.00040   3.12827
   D55        0.00214  -0.00001  -0.00017  -0.00014  -0.00031   0.00183
   D56       -2.94473  -0.00002   0.00063  -0.00049   0.00014  -2.94458
   D57        3.11864   0.00000  -0.00018   0.00006  -0.00012   3.11852
   D58        0.17178  -0.00001   0.00061  -0.00028   0.00033   0.17211
   D59       -0.00604   0.00001   0.00014   0.00020   0.00034  -0.00570
   D60        3.11167   0.00000   0.00037   0.00011   0.00047   3.11214
   D61       -3.12760   0.00000   0.00004   0.00018   0.00022  -3.12737
   D62       -0.00989   0.00000   0.00027   0.00009   0.00036  -0.00953
   D63        0.00242   0.00000   0.00001  -0.00003  -0.00002   0.00240
   D64        2.93204   0.00000  -0.00079   0.00027  -0.00052   2.93152
   D65       -3.11515   0.00000  -0.00021   0.00006  -0.00016  -3.11531
   D66       -0.18553   0.00000  -0.00102   0.00037  -0.00066  -0.18619
   D67       -1.95302   0.00003   0.00088  -0.00039   0.00048  -1.95254
   D68        1.17075   0.00001   0.00089   0.00023   0.00113   1.17187
   D69        2.82357   0.00001   0.00099   0.00013   0.00113   2.82470
   D70       -0.42437  -0.00004   0.00049  -0.00041   0.00009  -0.42428
   D71        1.42972   0.00002   0.00181  -0.00077   0.00104   1.43076
   D72       -1.72970   0.00001   0.00183  -0.00014   0.00169  -1.72801
   D73       -0.07688   0.00000   0.00193  -0.00024   0.00169  -0.07519
   D74        2.95837  -0.00004   0.00143  -0.00078   0.00065   2.95902
   D75       -1.06032   0.00000   0.00000  -0.00010  -0.00010  -1.06043
   D76        3.09531   0.00000   0.00005  -0.00012  -0.00006   3.09525
   D77        1.07254   0.00000   0.00004  -0.00010  -0.00006   1.07249
   D78        1.04866   0.00000   0.00001  -0.00010  -0.00009   1.04857
   D79       -1.07889   0.00000   0.00007  -0.00012  -0.00005  -1.07894
   D80       -3.10166   0.00000   0.00006  -0.00010  -0.00004  -3.10170
   D81        3.13824   0.00000  -0.00002  -0.00008  -0.00010   3.13814
   D82        1.01069   0.00000   0.00004  -0.00010  -0.00006   1.01063
   D83       -1.01208   0.00000   0.00003  -0.00008  -0.00006  -1.01213
   D84        0.11782  -0.00001  -0.00215   0.00113  -0.00102   0.11681
   D85       -3.02150   0.00000  -0.00176   0.00090  -0.00086  -3.02236
   D86        2.24276  -0.00001  -0.00222   0.00115  -0.00106   2.24170
   D87       -0.89656  -0.00001  -0.00183   0.00093  -0.00091  -0.89747
   D88       -2.01040  -0.00001  -0.00220   0.00116  -0.00104  -2.01144
   D89        1.13346  -0.00001  -0.00181   0.00093  -0.00088   1.13258
   D90       -3.13787   0.00001   0.00034  -0.00015   0.00019  -3.13769
   D91       -0.01212   0.00001   0.00027  -0.00016   0.00011  -0.01201
   D92        0.00175   0.00001   0.00001   0.00005   0.00005   0.00180
   D93        3.12751   0.00000  -0.00006   0.00003  -0.00003   3.12748
   D94        3.13647   0.00000  -0.00024   0.00042   0.00018   3.13665
   D95        0.01502  -0.00001  -0.00036   0.00006  -0.00030   0.01472
   D96       -0.00339   0.00000   0.00005   0.00024   0.00030  -0.00310
   D97       -3.12485   0.00000  -0.00007  -0.00011  -0.00018  -3.12503
   D98        0.00055  -0.00002  -0.00006  -0.00032  -0.00039   0.00016
   D99        3.06501  -0.00002  -0.00120  -0.00020  -0.00140   3.06361
   D100      -3.12660  -0.00001   0.00000  -0.00031  -0.00031  -3.12691
   D101      -0.06213  -0.00002  -0.00114  -0.00019  -0.00133  -0.06346
   D102       0.00392  -0.00001  -0.00010  -0.00046  -0.00056   0.00336
   D103      -3.11216   0.00000  -0.00009  -0.00038  -0.00046  -3.11262
   D104       3.12533  -0.00001   0.00003  -0.00010  -0.00008   3.12525
   D105       0.00925   0.00000   0.00003  -0.00002   0.00002   0.00927
   D106      -0.00273   0.00002   0.00010   0.00048   0.00058  -0.00216
   D107      -3.06032   0.00002   0.00134   0.00030   0.00164  -3.05868
   D108       3.11346   0.00001   0.00008   0.00039   0.00048   3.11394
   D109       0.05587   0.00001   0.00133   0.00022   0.00154   0.05741
   D110       0.32491  -0.00001   0.00055  -0.00131  -0.00076   0.32415
   D111       1.92744  -0.00001   0.00076  -0.00116  -0.00040   1.92703
   D112      -2.92040   0.00001   0.00070  -0.00080  -0.00010  -2.92051
   D113      -1.31313   0.00002   0.00059  -0.00137  -0.00078  -1.31391
   D114      -2.91275  -0.00002  -0.00087  -0.00113  -0.00200  -2.91475
   D115      -1.31022  -0.00002  -0.00066  -0.00098  -0.00164  -1.31186
   D116       0.12512   0.00001  -0.00072  -0.00062  -0.00134   0.12379
   D117       1.73240   0.00002  -0.00083  -0.00119  -0.00202   1.73038
   D118       0.16543  -0.00002  -0.00107   0.00060  -0.00046   0.16497
   D119      -2.11242  -0.00002  -0.00213   0.00106  -0.00107  -2.11349
   D120       0.01234   0.00000   0.00041   0.00081   0.00122   0.01356
   D121      -1.62150   0.00001   0.00017   0.00057   0.00073  -1.62076
   D122      -3.02184  -0.00002   0.00025   0.00023   0.00048  -3.02136
   D123       1.66647   0.00000   0.00056   0.00098   0.00153   1.66800
   D124      -2.10497  -0.00002  -0.00050   0.00095   0.00045  -2.10453
   D125       2.54437  -0.00001  -0.00074   0.00071  -0.00004   2.54433
   D126       1.14404  -0.00004  -0.00066   0.00037  -0.00029   1.14374
   D127      -0.45084  -0.00003  -0.00036   0.00112   0.00075  -0.45009
   D128       0.88074  -0.00001  -0.00007  -0.00014  -0.00020   0.88053
   D129      -2.27870  -0.00001  -0.00011  -0.00005  -0.00016  -2.27886
   D130       0.09953   0.00000  -0.00038   0.00030  -0.00008   0.09945
   D131      -3.09693   0.00001   0.00027   0.00027   0.00054  -3.09639
   D132      -3.02484   0.00001  -0.00034   0.00022  -0.00012  -3.02496
   D133       0.06188   0.00001   0.00031   0.00019   0.00050   0.06238
   D134      -1.12254   0.00000   0.00027   0.00011   0.00039  -1.12215
   D135       0.91976   0.00000   0.00024   0.00010   0.00034   0.92010
   D136       3.04923   0.00000   0.00024   0.00012   0.00035   3.04958
   D137       2.00208   0.00000   0.00022   0.00020   0.00043   2.00251
   D138      -2.23880   0.00000   0.00019   0.00019   0.00038  -2.23842
   D139      -0.10934   0.00000   0.00019   0.00021   0.00039  -0.10894
   D140       3.05043   0.00001   0.00066  -0.00006   0.00059   3.05103
   D141       1.22756   0.00000   0.00032   0.00002   0.00033   1.22788
   D142      -1.48320  -0.00002   0.00002  -0.00035  -0.00033  -1.48353
   D143      -0.18568   0.00000   0.00038  -0.00014   0.00024  -0.18544
   D144      -0.09841   0.00002  -0.00120   0.00104  -0.00015  -0.09856
   D145      -1.57979   0.00000  -0.00019  -0.00072  -0.00091  -1.58070
   D146       0.43839   0.00000  -0.00027  -0.00077  -0.00104   0.43735
   D147       2.52013   0.00000  -0.00045  -0.00075  -0.00120   2.51893
   D148       1.61668  -0.00001  -0.00084  -0.00069  -0.00153   1.61515
   D149      -2.64832   0.00000  -0.00092  -0.00073  -0.00166  -2.64998
   D150      -0.56659   0.00000  -0.00110  -0.00072  -0.00182  -0.56840
   D151       0.69875   0.00000   0.00092  -0.00023   0.00069   0.69944
   D152      -2.51082   0.00001   0.00060  -0.00005   0.00055  -2.51027
   D153      -1.37494  -0.00001   0.00098  -0.00022   0.00076  -1.37418
   D154       1.69868   0.00000   0.00066  -0.00005   0.00062   1.69930
   D155       2.85941   0.00000   0.00110  -0.00013   0.00097   2.86037
   D156      -0.35016   0.00001   0.00078   0.00005   0.00082  -0.34934
   D157       0.86811  -0.00001  -0.00059   0.00009  -0.00050   0.86761
   D158      -2.20015  -0.00002  -0.00025  -0.00010  -0.00035  -2.20051
   D159      -0.00023   0.00000   0.00037   0.00015   0.00052   0.00028
   D160      -2.93948  -0.00001  -0.00001   0.00000   0.00000  -2.93949
   D161       3.07159   0.00001   0.00003   0.00033   0.00036   3.07196
   D162       0.13235   0.00000  -0.00035   0.00019  -0.00016   0.13219
   D163      -2.64627  -0.00001   0.00000   0.00083   0.00083  -2.64544
   D164       0.55800   0.00000  -0.00012  -0.00006  -0.00018   0.55783
   D165      -1.12717   0.00001  -0.00017   0.00018   0.00001  -1.12716
   D166       2.13225   0.00006   0.00039   0.00075   0.00114   2.13340
   D167      -2.90634   0.00000   0.00132  -0.00053   0.00078  -2.90556
   D168      -0.83576   0.00000   0.00142  -0.00054   0.00088  -0.83488
   D169       1.28055   0.00001   0.00109  -0.00043   0.00066   1.28120
   D170       0.43584   0.00000   0.00095  -0.00067   0.00028   0.43612
   D171       2.50642  -0.00001   0.00105  -0.00067   0.00038   2.50680
   D172      -1.66046   0.00000   0.00072  -0.00057   0.00015  -1.66030
   D173       3.12820   0.00000  -0.00191   0.00103  -0.00089   3.12732
   D174      -1.33308   0.00001  -0.00157   0.00098  -0.00060  -1.33367
   D175       1.38157   0.00002  -0.00129   0.00128  -0.00002   1.38155
   D176       0.06936   0.00001  -0.00168   0.00111  -0.00057   0.06879
   D177       1.08604  -0.00001  -0.00050  -0.00071  -0.00121   1.08483
   D178       3.12869  -0.00001  -0.00012  -0.00068  -0.00080   3.12789
   D179      -1.02804   0.00000  -0.00016  -0.00065  -0.00081  -1.02885
   D180      -0.91179  -0.00001  -0.00051  -0.00069  -0.00121  -0.91299
   D181       1.13086   0.00000  -0.00013  -0.00066  -0.00080   1.13007
   D182      -3.02587   0.00000  -0.00018  -0.00063  -0.00081  -3.02668
   D183      -3.02176  -0.00001  -0.00039  -0.00070  -0.00109  -3.02285
   D184      -0.97911  -0.00001  -0.00001  -0.00067  -0.00068  -0.97979
   D185       1.14734   0.00000  -0.00005  -0.00064  -0.00069   1.14665
   D186      -3.05638   0.00000  -0.00041  -0.00113  -0.00154  -3.05792
   D187      -0.97123   0.00000  -0.00035  -0.00114  -0.00149  -0.97271
   D188       1.13090  -0.00001  -0.00051  -0.00126  -0.00177   1.12914
   D189      -1.04874   0.00000  -0.00049  -0.00108  -0.00157  -1.05031
   D190       1.03642   0.00000  -0.00042  -0.00110  -0.00152   1.03490
   D191       3.13855  -0.00001  -0.00058  -0.00121  -0.00180   3.13675
   D192       1.04633   0.00000  -0.00062  -0.00114  -0.00176   1.04457
   D193       3.13148   0.00000  -0.00055  -0.00115  -0.00170   3.12978
   D194      -1.04957  -0.00002  -0.00071  -0.00127  -0.00198  -1.05156
   D195      -2.63798  -0.00001   0.00040   0.00112   0.00152  -2.63646
   D196       0.53169  -0.00001   0.00075   0.00106   0.00181   0.53350
   D197       1.49452   0.00002   0.00062   0.00131   0.00192   1.49644
   D198      -1.61900   0.00002   0.00096   0.00125   0.00221  -1.61679
   D199      -0.47948  -0.00001   0.00029   0.00114   0.00143  -0.47805
   D200       2.69019  -0.00001   0.00063   0.00108   0.00172   2.69191
   D201      -3.02465   0.00002   0.00147  -0.00109   0.00038  -3.02427
   D202       0.08822   0.00002   0.00112  -0.00103   0.00008   0.08830
   D203       0.01904   0.00001  -0.00075   0.00042  -0.00033   0.01871
   D204       2.97120   0.00005  -0.00001   0.00050   0.00049   2.97169
   D205      -3.09395   0.00000  -0.00040   0.00036  -0.00005  -3.09399
   D206      -0.14179   0.00005   0.00034   0.00044   0.00078  -0.14101
         Item               Value     Threshold  Converged?
 Maximum Force            0.000209     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.018882     0.001800     NO 
 RMS     Displacement     0.004205     0.001200     NO 
 Predicted change in Energy=-1.080098D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.604258   -1.251899    0.936767
      2          6           0        6.122051   -0.079714    0.076432
      3          6           0        5.185307    1.145920    0.097514
      4          6           0        3.850991    0.902963   -0.605264
      5          8           0        3.721080    0.074357   -1.552765
      6          8           0        2.823963    1.649892   -0.156359
      7          6           0        2.487732   -4.963251   -1.560480
      8          6           0        1.239855   -4.949240   -2.468611
      9          6           0        0.382081   -3.730908   -2.254527
     10          6           0        0.442978   -2.699166   -1.331944
     11          7           0       -0.720702   -3.419084   -3.070135
     12          6           0       -1.274781   -2.239799   -2.638245
     13          7           0       -0.589340   -1.781044   -1.582535
     14          6           0       -4.529444   -3.387938    2.522840
     15          6           0       -4.872395   -1.894844    2.707809
     16          6           0       -3.943263   -0.982888    1.951284
     17          6           0       -2.928477   -1.227450    1.038905
     18          7           0       -3.975799    0.415928    2.080909
     19          6           0       -3.006921    0.960913    1.271360
     20          7           0       -2.357160   -0.014277    0.625895
     21          1           0        4.633402   -1.603837    0.564342
     22          1           0        5.489445   -0.951064    1.989054
     23          1           0        6.301703   -2.098932    0.908162
     24          1           0        7.115711    0.227103    0.433066
     25          1           0        6.235285   -0.415250   -0.961593
     26          1           0        4.982746    1.478127    1.123705
     27          1           0        5.668665    1.991241   -0.416588
     28          1           0        3.117282   -4.084400   -1.741915
     29          1           0        3.087570   -5.858801   -1.756733
     30          1           0        2.206776   -4.973470   -0.500042
     31          1           0        1.560134   -4.988427   -3.520653
     32          1           0        0.646890   -5.858802   -2.288260
     33          1           0        1.147833   -2.532600   -0.535161
     34          1           0       -1.040308   -3.967355   -3.858694
     35          1           0       -2.117936   -1.749416   -3.096573
     36          1           0       -4.600748   -3.684758    1.469189
     37          1           0       -3.514613   -3.608146    2.875127
     38          1           0       -5.228214   -4.009907    3.092979
     39          1           0       -4.836783   -1.646319    3.779221
     40          1           0       -5.909116   -1.719186    2.382792
     41          1           0       -2.567160   -2.171789    0.668001
     42          1           0       -4.599081    0.935158    2.686153
     43          1           0       -2.784840    2.011940    1.186665
     44          8           0        0.925753    0.968147   -1.498432
     45          1           0        1.420862    0.419118   -2.144403
     46          1           0        1.828554    1.368320   -0.782211
     47          6           0       -2.760689    1.960020   -2.353447
     48          8           0       -2.095682    0.894231   -2.169605
     49          7           0       -2.183401    3.194872   -2.295294
     50          6           0       -0.742017    3.401875   -2.139134
     51          6           0       -0.271475    3.510469   -0.682053
     52          8           0       -0.761400    2.755885    0.223499
     53          7           0        0.734183    4.384870   -0.455437
     54          1           0       -0.206680    2.520306   -2.519801
     55          1           0       -0.446688    4.283537   -2.718747
     56          1           0       -2.776200    4.008420   -2.411603
     57          1           0        1.106019    4.902617   -1.244202
     58          6           0        1.485325    4.453446    0.813407
     59          1           0        2.064055    5.381304    0.829976
     60          1           0        0.784108    4.462776    1.653976
     61          1           0        2.160098    3.591989    0.888233
     62          6           0       -4.242177    1.904360   -2.672578
     63          1           0       -4.380377    1.408312   -3.640402
     64          1           0       -4.749664    1.295506   -1.917452
     65          1           0       -4.712779    2.891743   -2.716756
     66         30           0       -0.676568    0.098136   -0.662019
     67          6           0        1.866915   -0.334771    4.500125
     68          1           0        2.101513    0.730491    4.653180
     69          1           0        2.686558   -0.882531    4.983639
     70          6           0        1.891410   -0.690183    2.995534
     71          1           0        2.898515   -0.524503    2.584804
     72          1           0        1.670581   -1.754391    2.856263
     73          8           0        0.492749   -0.484338    1.028629
     74          6           0        0.935962    0.073688    2.087496
     75          7           0        0.600609    1.346888    2.406083
     76          1           0        0.994538    1.784976    3.227239
     77          1           0        0.082553    1.924016    1.735106
     78          6           0        0.537777   -0.693507    5.199408
     79          1           0        0.339611   -1.770601    5.124131
     80          1           0        0.573709   -0.434091    6.264489
     81          1           0       -0.312956   -0.163533    4.751168
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932728      0.0765067      0.0696606
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.3742940225 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33009 LenP2D=  118742.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000217    0.000490   -0.000077 Ang=  -0.06 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98562154     A.U. after    8 cycles
            NFock=  8  Conv=0.70D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33009 LenP2D=  118742.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010074   -0.000014075    0.000001695
      3        6           0.000009311    0.000014921   -0.000013178
      4        6           0.000019489    0.000007031   -0.000018252
      5        8          -0.000028210    0.000020956   -0.000035025
      6        8           0.000087551   -0.000008190    0.000053035
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000017280    0.000008404   -0.000006530
      9        6           0.000013188    0.000026269    0.000005723
     10        6          -0.000047058   -0.000045053   -0.000013153
     11        7           0.000013534   -0.000031635   -0.000013954
     12        6          -0.000028755   -0.000036610   -0.000006885
     13        7           0.000031284    0.000038574    0.000059129
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001411    0.000007560   -0.000006449
     16        6          -0.000005992   -0.000034783    0.000028938
     17        6          -0.000027111    0.000028386   -0.000054387
     18        7           0.000021118    0.000012934    0.000017976
     19        6          -0.000025653    0.000017636   -0.000039199
     20        7           0.000011649   -0.000050529    0.000027399
     21        1           0.000006989   -0.000001944    0.000006479
     22        1          -0.000004730    0.000000559   -0.000001323
     23        1           0.000001769   -0.000006806    0.000001099
     24        1           0.000001306   -0.000000353    0.000002356
     25        1           0.000003535    0.000002193   -0.000000731
     26        1           0.000001604   -0.000000183    0.000001443
     27        1          -0.000009951   -0.000010056    0.000007187
     28        1          -0.000001568    0.000002045   -0.000001556
     29        1          -0.000000074   -0.000004156    0.000002102
     30        1          -0.000000899    0.000000612   -0.000000945
     31        1           0.000006584   -0.000001720    0.000006124
     32        1          -0.000002047   -0.000005372   -0.000003430
     33        1           0.000018788    0.000008138   -0.000015769
     34        1           0.000001275    0.000004684    0.000002215
     35        1          -0.000000863    0.000004119    0.000008350
     36        1          -0.000001037   -0.000002328    0.000002203
     37        1          -0.000005011   -0.000001699   -0.000002351
     38        1          -0.000001809   -0.000003147   -0.000001406
     39        1          -0.000009857   -0.000005730   -0.000004251
     40        1           0.000001089    0.000006591   -0.000010186
     41        1           0.000010445   -0.000003312    0.000014811
     42        1           0.000007223    0.000005629    0.000008140
     43        1          -0.000001019   -0.000011028   -0.000002915
     44        8           0.000009005   -0.000027564    0.000060243
     45        1           0.000123954   -0.000017220    0.000084987
     46        1          -0.000182218    0.000034808   -0.000153344
     47        6          -0.000021327   -0.000051762    0.000000662
     48        8           0.000059248   -0.000015235    0.000056252
     49        7          -0.000029499    0.000032974   -0.000019120
     50        6           0.000014537   -0.000008555    0.000011942
     51        6           0.000038223   -0.000070903    0.000001748
     52        8          -0.000046799   -0.000045610    0.000040517
     53        7          -0.000039081    0.000043352   -0.000029140
     54        1           0.000003154    0.000010051   -0.000000928
     55        1          -0.000004893    0.000009716   -0.000006830
     56        1           0.000001347   -0.000002517    0.000001069
     57        1           0.000002749    0.000003989   -0.000002918
     58        6           0.000035217   -0.000034577    0.000048883
     59        1          -0.000011259   -0.000006865   -0.000012036
     60        1           0.000002689    0.000020018   -0.000010169
     61        1          -0.000016537    0.000014808    0.000004622
     62        6          -0.000005774    0.000008299    0.000001173
     63        1          -0.000000052   -0.000000322    0.000001237
     64        1           0.000003879   -0.000000491    0.000000506
     65        1           0.000002429    0.000000081    0.000003242
     66       30          -0.000030135    0.000154100   -0.000107814
     67        6           0.000028211   -0.000049269   -0.000014935
     68        1          -0.000003973    0.000074137   -0.000012610
     69        1          -0.000019211   -0.000022704    0.000004995
     70        6           0.000005015   -0.000002765    0.000045125
     71        1          -0.000026548    0.000000599   -0.000013139
     72        1          -0.000009727   -0.000003350    0.000005546
     73        8           0.000062650    0.000072549   -0.000024661
     74        6          -0.000017877   -0.000099961    0.000044122
     75        7          -0.000069780   -0.000079259    0.000024535
     76        1          -0.000015374    0.000034240   -0.000048939
     77        1           0.000085240    0.000058631    0.000041972
     78        6          -0.000005093    0.000033113   -0.000000164
     79        1           0.000012846   -0.000055126    0.000005111
     80        1          -0.000006461   -0.000005880   -0.000048795
     81        1           0.000016001    0.000028861    0.000008701
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000182218 RMS     0.000033615

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000136183 RMS     0.000020680
 Search for a local minimum.
 Step number  46 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46
 DE= -3.26D-06 DEPred=-1.08D-06 R= 3.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.65D-02 DXNew= 2.1213D+00 4.9643D-02
 Trust test= 3.02D+00 RLast= 1.65D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU= -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  0  1  0  0  1  0
     Eigenvalues ---    0.00076   0.00145   0.00171   0.00211   0.00229
     Eigenvalues ---    0.00230   0.00232   0.00251   0.00289   0.00362
     Eigenvalues ---    0.00366   0.00437   0.00478   0.00546   0.00562
     Eigenvalues ---    0.00604   0.00833   0.00987   0.01030   0.01088
     Eigenvalues ---    0.01224   0.01304   0.01390   0.01472   0.01520
     Eigenvalues ---    0.01623   0.01715   0.01779   0.01816   0.01885
     Eigenvalues ---    0.01947   0.01995   0.02060   0.02145   0.02183
     Eigenvalues ---    0.02225   0.02239   0.02309   0.02527   0.02603
     Eigenvalues ---    0.02659   0.02902   0.03102   0.03287   0.03398
     Eigenvalues ---    0.03477   0.03498   0.03545   0.03728   0.03917
     Eigenvalues ---    0.03996   0.04081   0.04176   0.04412   0.04727
     Eigenvalues ---    0.04797   0.05061   0.05159   0.05337   0.05384
     Eigenvalues ---    0.05398   0.05413   0.05424   0.05436   0.05486
     Eigenvalues ---    0.05498   0.05522   0.05531   0.05704   0.05794
     Eigenvalues ---    0.06041   0.06537   0.06783   0.06906   0.07067
     Eigenvalues ---    0.07321   0.07495   0.07570   0.07804   0.08326
     Eigenvalues ---    0.08485   0.08566   0.08713   0.09313   0.09375
     Eigenvalues ---    0.09403   0.09459   0.09648   0.09755   0.09862
     Eigenvalues ---    0.10199   0.10236   0.10593   0.11177   0.12180
     Eigenvalues ---    0.12483   0.12610   0.12852   0.12899   0.13192
     Eigenvalues ---    0.13339   0.13713   0.14045   0.14739   0.14832
     Eigenvalues ---    0.15512   0.15799   0.15856   0.15948   0.15965
     Eigenvalues ---    0.15972   0.15990   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16004   0.16009   0.16015   0.16019   0.16020
     Eigenvalues ---    0.16040   0.16057   0.16087   0.16107   0.16147
     Eigenvalues ---    0.16224   0.16319   0.16698   0.17180   0.19123
     Eigenvalues ---    0.20135   0.21059   0.21258   0.21752   0.21900
     Eigenvalues ---    0.22103   0.22265   0.22493   0.22708   0.22895
     Eigenvalues ---    0.22936   0.23313   0.23480   0.23638   0.24116
     Eigenvalues ---    0.24757   0.24898   0.25056   0.25295   0.26634
     Eigenvalues ---    0.27178   0.27783   0.27957   0.28088   0.28236
     Eigenvalues ---    0.28348   0.28573   0.29492   0.29755   0.30000
     Eigenvalues ---    0.30762   0.31581   0.31792   0.32207   0.33585
     Eigenvalues ---    0.33627   0.33656   0.33672   0.33737   0.33756
     Eigenvalues ---    0.33765   0.33785   0.33857   0.33979   0.33991
     Eigenvalues ---    0.34035   0.34040   0.34054   0.34068   0.34094
     Eigenvalues ---    0.34108   0.34124   0.34165   0.34172   0.34282
     Eigenvalues ---    0.34290   0.34299   0.34301   0.34348   0.34738
     Eigenvalues ---    0.35192   0.35660   0.36284   0.36304   0.36321
     Eigenvalues ---    0.36349   0.37101   0.37157   0.37240   0.37256
     Eigenvalues ---    0.37343   0.37715   0.38842   0.39333   0.39647
     Eigenvalues ---    0.40143   0.42435   0.42736   0.45164   0.45255
     Eigenvalues ---    0.45474   0.45605   0.45621   0.45639   0.47798
     Eigenvalues ---    0.48524   0.48872   0.49052   0.49210   0.50210
     Eigenvalues ---    0.53430   0.54905   0.55438   0.56440   0.57413
     Eigenvalues ---    0.71430   0.72947   0.75000   0.793761000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-4.80650222D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31545    0.14141   -0.54384   -0.13906    0.22604
 Iteration  1 RMS(Cart)=  0.00364552 RMS(Int)=  0.00000331
 Iteration  2 RMS(Cart)=  0.00001018 RMS(Int)=  0.00000123
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000123
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00002   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00001   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00002   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91674   0.00000  -0.00007   0.00000  -0.00007   2.91667
    R2        2.07450   0.00001   0.00001   0.00002   0.00003   2.07453
    R3        2.07955   0.00000   0.00001  -0.00001   0.00001   2.07956
    R4        2.07415   0.00000   0.00002   0.00001   0.00003   2.07418
    R5        2.91540   0.00003   0.00013   0.00010   0.00023   2.91563
    R6        2.07757   0.00000   0.00001  -0.00002  -0.00001   2.07756
    R7        2.07259   0.00000  -0.00001   0.00000  -0.00001   2.07259
    R8        2.88660   0.00002  -0.00004  -0.00004  -0.00007   2.88652
    R9        2.07394   0.00000  -0.00004  -0.00002  -0.00006   2.07387
   R10        2.08085   0.00000  -0.00001   0.00000  -0.00001   2.08084
   R11        2.39125   0.00000   0.00001  -0.00027  -0.00026   2.39099
   R12        2.54532  -0.00003  -0.00003   0.00030   0.00026   2.54558
   R13        4.53530   0.00006   0.00164   0.00711   0.00876   4.54406
   R14        2.28478  -0.00011  -0.00008  -0.00402  -0.00410   2.28068
   R15        2.91661  -0.00003   0.00005  -0.00005   0.00000   2.91661
   R16        2.07150   0.00000   0.00001   0.00001   0.00002   2.07151
   R17        2.07038   0.00000  -0.00001   0.00000   0.00000   2.07037
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07317
   R19        2.84461  -0.00002   0.00001  -0.00007  -0.00006   2.84456
   R20        2.07948   0.00000  -0.00001   0.00001   0.00000   2.07948
   R21        2.07993   0.00000   0.00000   0.00000   0.00000   2.07993
   R22        2.61805  -0.00001   0.00003  -0.00005  -0.00001   2.61803
   R23        2.65813  -0.00001  -0.00004   0.00000  -0.00004   2.65809
   R24        2.65332   0.00002  -0.00005  -0.00003  -0.00008   2.65323
   R25        2.03479   0.00000  -0.00001   0.00000  -0.00001   2.03478
   R26        2.59399  -0.00001   0.00000   0.00001   0.00000   2.59399
   R27        1.91280   0.00000   0.00000   0.00000   0.00000   1.91281
   R28        2.53167   0.00000   0.00002   0.00001   0.00003   2.53171
   R29        2.03657   0.00000   0.00000   0.00001   0.00002   2.03658
   R30        3.95774   0.00003   0.00002  -0.00015  -0.00013   3.95760
   R31        2.91604   0.00001  -0.00002   0.00004   0.00001   2.91605
   R32        2.07299   0.00000   0.00000   0.00001   0.00001   2.07300
   R33        2.07223   0.00001   0.00000   0.00000   0.00000   2.07223
   R34        2.07025   0.00000   0.00001   0.00000   0.00001   2.07026
   R35        2.84545   0.00001  -0.00003   0.00000  -0.00003   2.84542
   R36        2.07952   0.00000   0.00002   0.00000   0.00002   2.07954
   R37        2.07980   0.00000   0.00000   0.00000   0.00000   2.07980
   R38        2.61987  -0.00001   0.00003  -0.00004  -0.00001   2.61986
   R39        2.65542   0.00002  -0.00009   0.00002  -0.00008   2.65534
   R40        2.65153  -0.00001  -0.00005  -0.00005  -0.00011   2.65142
   R41        2.03521   0.00001   0.00000   0.00001   0.00000   2.03521
   R42        2.59870   0.00000   0.00005   0.00003   0.00008   2.59878
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52815   0.00001   0.00001   0.00002   0.00003   2.52818
   R45        2.03631  -0.00001  -0.00001   0.00000  -0.00001   2.03630
   R46        4.00682   0.00001   0.00055  -0.00006   0.00050   4.00732
   R47        1.85525   0.00000  -0.00004  -0.00009  -0.00012   1.85513
   R48        2.30528   0.00014   0.00049   0.00369   0.00418   2.30946
   R49        3.79074  -0.00001  -0.00030  -0.00051  -0.00081   3.78993
   R50        2.39924  -0.00002  -0.00003  -0.00003  -0.00005   2.39918
   R51        2.57828   0.00004   0.00004   0.00006   0.00010   2.57838
   R52        2.86575   0.00000  -0.00002   0.00001  -0.00001   2.86574
   R53        4.19181   0.00004  -0.00015   0.00098   0.00083   4.19264
   R54        2.76754  -0.00001   0.00001  -0.00010  -0.00009   2.76745
   R55        1.91488   0.00000   0.00000   0.00000   0.00000   1.91488
   R56        2.90077   0.00000  -0.00003   0.00001  -0.00002   2.90075
   R57        2.07754  -0.00001   0.00008   0.00003   0.00010   2.07765
   R58        2.07052   0.00001   0.00002   0.00002   0.00004   2.07057
   R59        2.41223  -0.00002   0.00012  -0.00006   0.00006   2.41229
   R60        2.55447   0.00004  -0.00013   0.00010  -0.00003   2.55444
   R61        5.29628  -0.00009  -0.00058   0.00511   0.00453   5.30081
   R62        1.91644   0.00000   0.00000   0.00000   0.00000   1.91644
   R63        2.78943  -0.00003  -0.00003  -0.00009  -0.00011   2.78932
   R64        2.06675   0.00000  -0.00004   0.00000  -0.00003   2.06671
   R65        2.06867   0.00001   0.00002   0.00001   0.00003   2.06870
   R66        2.07270   0.00000   0.00001  -0.00002  -0.00001   2.07269
   R67        2.07168   0.00000   0.00000   0.00000  -0.00001   2.07168
   R68        2.06876   0.00000   0.00000   0.00001   0.00001   2.06877
   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06866
   R70        4.03751  -0.00003   0.00075  -0.00058   0.00017   4.03768
   R71        2.08148   0.00007  -0.00003   0.00006   0.00003   2.08152
   R72        2.07495   0.00003   0.00003   0.00003   0.00006   2.07501
   R73        2.92188   0.00006   0.00008   0.00010   0.00018   2.92206
   R74        2.91796   0.00003   0.00006   0.00001   0.00007   2.91803
   R75        2.07905   0.00002  -0.00007   0.00001  -0.00006   2.07899
   R76        2.07070   0.00000  -0.00008  -0.00002  -0.00010   2.07060
   R77        2.87891   0.00002   0.00010  -0.00004   0.00006   2.87897
   R78        2.41192  -0.00005  -0.00004  -0.00003  -0.00007   2.41185
   R79        2.55986   0.00000   0.00005   0.00000   0.00005   2.55991
   R80        1.90984   0.00006   0.00002   0.00005   0.00007   1.90990
   R81        1.93793   0.00011  -0.00008   0.00012   0.00004   1.93797
   R82        2.07446   0.00006  -0.00002   0.00004   0.00002   2.07448
   R83        2.07266   0.00005   0.00002   0.00006   0.00008   2.07275
   R84        2.07486   0.00003   0.00001   0.00003   0.00004   2.07490
    A1        1.92950   0.00000   0.00007   0.00005   0.00011   1.92961
    A2        1.93949   0.00000   0.00004  -0.00001   0.00003   1.93952
    A3        1.93733   0.00001  -0.00004   0.00002  -0.00002   1.93731
    A4        1.89629   0.00000   0.00000  -0.00001  -0.00001   1.89628
    A5        1.88149   0.00000  -0.00002  -0.00005  -0.00007   1.88142
    A6        1.87778   0.00000  -0.00006   0.00000  -0.00006   1.87772
    A7        1.97363   0.00002   0.00008   0.00011   0.00019   1.97382
    A8        1.91170  -0.00001   0.00002  -0.00007  -0.00005   1.91165
    A9        1.90693   0.00000   0.00003   0.00005   0.00009   1.90702
   A10        1.89932   0.00000  -0.00006  -0.00005  -0.00010   1.89921
   A11        1.89512  -0.00001  -0.00010  -0.00003  -0.00013   1.89499
   A12        1.87453   0.00000   0.00002  -0.00002  -0.00001   1.87452
   A13        1.97985   0.00003  -0.00029  -0.00003  -0.00032   1.97954
   A14        1.94478  -0.00001   0.00002   0.00007   0.00008   1.94486
   A15        1.91449  -0.00002  -0.00031  -0.00013  -0.00044   1.91405
   A16        1.89348  -0.00001   0.00026   0.00009   0.00034   1.89382
   A17        1.86580  -0.00001   0.00010  -0.00006   0.00004   1.86584
   A18        1.86001   0.00001   0.00026   0.00006   0.00032   1.86033
   A19        2.13925   0.00000  -0.00026   0.00022  -0.00004   2.13921
   A20        2.00923   0.00002   0.00021  -0.00017   0.00004   2.00926
   A21        2.13459  -0.00002   0.00006  -0.00006   0.00000   2.13460
   A22        1.76086   0.00005  -0.00001  -0.00068  -0.00069   1.76017
   A23        1.90297  -0.00003   0.00012   0.00074   0.00086   1.90383
   A24        1.93872   0.00000  -0.00002  -0.00001  -0.00002   1.93869
   A25        1.92270   0.00000  -0.00004  -0.00001  -0.00005   1.92266
   A26        1.94096   0.00000   0.00000   0.00001   0.00001   1.94097
   A27        1.88732   0.00000   0.00004  -0.00003   0.00001   1.88733
   A28        1.89076   0.00000   0.00001   0.00002   0.00003   1.89080
   A29        1.88152   0.00000   0.00000   0.00002   0.00002   1.88154
   A30        1.96534  -0.00003   0.00003  -0.00021  -0.00017   1.96517
   A31        1.90380   0.00001  -0.00001   0.00000  -0.00001   1.90379
   A32        1.90887   0.00001  -0.00005   0.00008   0.00004   1.90890
   A33        1.90778   0.00001   0.00003   0.00003   0.00006   1.90784
   A34        1.91617   0.00001  -0.00002   0.00007   0.00006   1.91622
   A35        1.85879   0.00000   0.00001   0.00003   0.00004   1.85883
   A36        2.30825  -0.00002  -0.00005  -0.00017  -0.00022   2.30803
   A37        2.14564   0.00000   0.00007   0.00011   0.00018   2.14582
   A38        1.82916   0.00002  -0.00001   0.00005   0.00004   1.82920
   A39        1.91325  -0.00001   0.00001  -0.00003  -0.00002   1.91323
   A40        2.26107   0.00003  -0.00002   0.00006   0.00004   2.26111
   A41        2.10854  -0.00002   0.00000  -0.00003  -0.00003   2.10851
   A42        1.90125  -0.00001   0.00001  -0.00004  -0.00004   1.90122
   A43        2.18853   0.00001   0.00001   0.00004   0.00005   2.18858
   A44        2.19322   0.00000  -0.00002   0.00000  -0.00002   2.19319
   A45        1.91304   0.00001   0.00000   0.00000  -0.00001   1.91303
   A46        2.18085  -0.00001   0.00005  -0.00001   0.00004   2.18088
   A47        2.18903   0.00000  -0.00004   0.00002  -0.00002   2.18901
   A48        1.86805  -0.00001  -0.00001   0.00002   0.00002   1.86807
   A49        2.13992  -0.00007  -0.00011  -0.00023  -0.00033   2.13959
   A50        2.25531   0.00008   0.00009   0.00027   0.00036   2.25567
   A51        1.94174   0.00000  -0.00001   0.00004   0.00003   1.94177
   A52        1.94065   0.00000   0.00001  -0.00002  -0.00001   1.94063
   A53        1.92324   0.00000   0.00000  -0.00001  -0.00001   1.92323
   A54        1.89061   0.00000   0.00000   0.00001   0.00001   1.89062
   A55        1.88052   0.00000   0.00003  -0.00003   0.00000   1.88051
   A56        1.88503   0.00000  -0.00003   0.00002  -0.00001   1.88502
   A57        1.96997   0.00001  -0.00001  -0.00004  -0.00005   1.96992
   A58        1.90502   0.00000  -0.00004   0.00001  -0.00003   1.90499
   A59        1.90539   0.00000   0.00003   0.00001   0.00004   1.90543
   A60        1.90967   0.00000  -0.00003   0.00000  -0.00003   1.90963
   A61        1.91369   0.00000   0.00006   0.00002   0.00007   1.91376
   A62        1.85664   0.00000  -0.00001   0.00001   0.00000   1.85664
   A63        2.31241   0.00002  -0.00007  -0.00004  -0.00011   2.31229
   A64        2.14393  -0.00002   0.00006   0.00007   0.00013   2.14406
   A65        1.82685  -0.00001   0.00001  -0.00003  -0.00002   1.82683
   A66        1.91689   0.00001   0.00000   0.00004   0.00004   1.91694
   A67        2.24835  -0.00001  -0.00008  -0.00004  -0.00012   2.24824
   A68        2.11783   0.00000   0.00008   0.00000   0.00008   2.11791
   A69        1.90063   0.00000   0.00000   0.00003   0.00003   1.90066
   A70        2.18965   0.00000   0.00002   0.00000   0.00002   2.18968
   A71        2.19272   0.00000  -0.00002  -0.00003  -0.00005   2.19266
   A72        1.91488  -0.00001  -0.00001  -0.00006  -0.00007   1.91481
   A73        2.18709   0.00000  -0.00009   0.00007  -0.00003   2.18707
   A74        2.18091   0.00000   0.00011  -0.00001   0.00011   2.18101
   A75        1.86552   0.00000   0.00000   0.00002   0.00002   1.86554
   A76        2.15001   0.00001   0.00009  -0.00008   0.00001   2.15002
   A77        2.26447  -0.00001  -0.00020   0.00003  -0.00018   2.26430
   A78        1.76862   0.00005   0.00035   0.00037   0.00072   1.76934
   A79        2.02043  -0.00002   0.00004  -0.00072  -0.00069   2.01974
   A80        2.08129  -0.00004   0.00050  -0.00005   0.00045   2.08174
   A81        1.98393  -0.00010  -0.00039  -0.00178  -0.00217   1.98176
   A82        2.13173   0.00000  -0.00004   0.00004   0.00001   2.13173
   A83        2.10756   0.00001  -0.00002   0.00000  -0.00002   2.10754
   A84        2.04377  -0.00001   0.00006  -0.00005   0.00001   2.04378
   A85        2.39614  -0.00004  -0.00010  -0.00033  -0.00043   2.39570
   A86        2.15185   0.00000  -0.00004   0.00002  -0.00003   2.15182
   A87        2.06488   0.00000   0.00003  -0.00003   0.00000   2.06488
   A88        2.06522   0.00000   0.00004   0.00001   0.00006   2.06528
   A89        1.99644   0.00001  -0.00002   0.00010   0.00009   1.99653
   A90        1.90603  -0.00001   0.00003  -0.00001   0.00002   1.90604
   A91        1.89929   0.00001   0.00007   0.00003   0.00011   1.89939
   A92        1.80918   0.00000  -0.00003  -0.00008  -0.00011   1.80907
   A93        1.94184  -0.00001   0.00014  -0.00008   0.00005   1.94189
   A94        1.90798   0.00000  -0.00022   0.00003  -0.00018   1.90780
   A95        2.11054   0.00001  -0.00020   0.00019  -0.00001   2.11053
   A96        2.01855  -0.00002   0.00020  -0.00018   0.00002   2.01857
   A97        2.15195   0.00001  -0.00001  -0.00001  -0.00002   2.15193
   A98        1.90161   0.00000   0.00015  -0.00134  -0.00119   1.90042
   A99        2.06306   0.00001  -0.00004   0.00001  -0.00004   2.06303
   A100       2.15644  -0.00001   0.00007  -0.00003   0.00004   2.15647
   A101       2.04684   0.00000   0.00006   0.00005   0.00011   2.04695
   A102       1.89833   0.00002   0.00002   0.00003   0.00006   1.89839
   A103       1.91185   0.00000   0.00000   0.00001   0.00001   1.91186
   A104       1.91263   0.00000  -0.00012   0.00013   0.00001   1.91264
   A105       1.89663  -0.00002   0.00005  -0.00006   0.00000   1.89662
   A106       1.91745  -0.00002   0.00016  -0.00010   0.00006   1.91751
   A107       1.92665   0.00001  -0.00011  -0.00002  -0.00013   1.92651
   A108       1.90238   0.00000  -0.00002  -0.00001  -0.00004   1.90234
   A109       1.90511   0.00001  -0.00003   0.00000  -0.00003   1.90509
   A110       1.97726   0.00000   0.00001   0.00002   0.00003   1.97729
   A111       1.87429   0.00000  -0.00001  -0.00001  -0.00002   1.87427
   A112       1.89474   0.00000   0.00002   0.00000   0.00002   1.89475
   A113       1.90731   0.00000   0.00003   0.00000   0.00003   1.90734
   A114       1.82597  -0.00001   0.00037  -0.00010   0.00028   1.82625
   A115       1.74428   0.00002  -0.00077   0.00025  -0.00052   1.74376
   A116       1.62076  -0.00002   0.00028   0.00043   0.00070   1.62147
   A117       1.65127  -0.00002  -0.00030   0.00043   0.00014   1.65140
   A118       1.49550   0.00003  -0.00027  -0.00050  -0.00077   1.49473
   A119       1.40440   0.00003  -0.00004  -0.00010  -0.00015   1.40425
   A120       1.50945  -0.00003  -0.00054  -0.00029  -0.00083   1.50862
   A121       1.64284   0.00001   0.00019  -0.00023  -0.00003   1.64281
   A122       1.31257  -0.00004   0.00041  -0.00012   0.00029   1.31286
   A123       1.58181   0.00001   0.00071   0.00063   0.00135   1.58316
   A124       1.42532   0.00003   0.00022  -0.00007   0.00015   1.42548
   A125       1.59588   0.00001  -0.00010  -0.00075  -0.00085   1.59503
   A126       1.83619   0.00002   0.00000   0.00012   0.00012   1.83631
   A127       1.93280  -0.00003   0.00012  -0.00014  -0.00001   1.93279
   A128       1.92313  -0.00003  -0.00008  -0.00009  -0.00016   1.92297
   A129       1.87759  -0.00003  -0.00013  -0.00018  -0.00031   1.87729
   A130       1.90416  -0.00001  -0.00004  -0.00003  -0.00007   1.90410
   A131       1.98331   0.00007   0.00012   0.00029   0.00040   1.98372
   A132       1.92108  -0.00002  -0.00013  -0.00029  -0.00041   1.92067
   A133       1.92168   0.00002  -0.00010   0.00006  -0.00003   1.92165
   A134       2.04296  -0.00002   0.00003  -0.00011  -0.00009   2.04287
   A135       1.85801   0.00000   0.00038   0.00016   0.00055   1.85856
   A136       1.85050   0.00003  -0.00016   0.00010  -0.00006   1.85044
   A137       1.85962   0.00000   0.00001   0.00012   0.00013   1.85975
   A138       2.38522   0.00006   0.00008   0.00074   0.00082   2.38604
   A139       2.08638   0.00007   0.00013   0.00024   0.00038   2.08676
   A140       2.07871   0.00001  -0.00019  -0.00007  -0.00026   2.07845
   A141       2.11774  -0.00008   0.00005  -0.00018  -0.00013   2.11761
   A142       2.09672   0.00003  -0.00009   0.00017   0.00008   2.09681
   A143       2.09454  -0.00001   0.00005   0.00009   0.00014   2.09468
   A144       2.07667  -0.00001   0.00011   0.00000   0.00011   2.07677
   A145       1.93081   0.00002   0.00001   0.00005   0.00006   1.93087
   A146       1.93544   0.00000  -0.00004  -0.00013  -0.00017   1.93528
   A147       1.94973  -0.00002   0.00000   0.00005   0.00006   1.94979
   A148       1.88028  -0.00001   0.00006  -0.00001   0.00005   1.88034
   A149       1.88151   0.00001   0.00013   0.00004   0.00017   1.88168
   A150       1.88352   0.00001  -0.00016  -0.00002  -0.00017   1.88335
   A151       2.99726   0.00006   0.00014   0.00118   0.00132   2.99858
   A152       3.23037   0.00002   0.00033  -0.00021   0.00013   3.23050
   A153       3.57026   0.00001  -0.00040   0.00015  -0.00025   3.57001
   A154       3.27203  -0.00004  -0.00002   0.00085   0.00084   3.27287
   A155       3.13791   0.00001  -0.00040   0.00046   0.00007   3.13798
   A156       3.24465  -0.00002  -0.00047  -0.00033  -0.00080   3.24386
   A157       3.15878   0.00003   0.00000  -0.00054  -0.00054   3.15823
   A158       3.24898   0.00001   0.00081   0.00060   0.00141   3.25039
    D1        1.06775   0.00000   0.00004  -0.00015  -0.00012   1.06763
    D2       -3.09392   0.00000   0.00003  -0.00019  -0.00015  -3.09407
    D3       -1.04501   0.00000   0.00009  -0.00023  -0.00014  -1.04515
    D4       -1.03936   0.00000  -0.00004  -0.00016  -0.00020  -1.03956
    D5        1.08216   0.00000  -0.00004  -0.00020  -0.00024   1.08192
    D6        3.13107   0.00000   0.00002  -0.00024  -0.00022   3.13084
    D7       -3.12836   0.00000   0.00003  -0.00017  -0.00014  -3.12850
    D8       -1.00684   0.00000   0.00003  -0.00021  -0.00018  -1.00701
    D9        1.04207   0.00000   0.00009  -0.00025  -0.00016   1.04191
   D10       -1.19050  -0.00002   0.00111  -0.00132  -0.00021  -1.19071
   D11        0.95242   0.00000   0.00125  -0.00117   0.00008   0.95250
   D12        3.00783  -0.00001   0.00139  -0.00114   0.00025   3.00808
   D13        2.96421  -0.00001   0.00107  -0.00127  -0.00020   2.96401
   D14       -1.17605   0.00000   0.00120  -0.00112   0.00009  -1.17596
   D15        0.87935  -0.00001   0.00134  -0.00108   0.00026   0.87961
   D16        0.92894  -0.00001   0.00114  -0.00120  -0.00006   0.92887
   D17        3.07186   0.00000   0.00127  -0.00105   0.00022   3.07208
   D18       -1.15592   0.00000   0.00141  -0.00102   0.00039  -1.15553
   D19       -0.49000   0.00000  -0.00289  -0.00080  -0.00369  -0.49369
   D20        2.66787   0.00001  -0.00335  -0.00040  -0.00375   2.66412
   D21       -2.66098  -0.00001  -0.00290  -0.00094  -0.00384  -2.66482
   D22        0.49689   0.00000  -0.00336  -0.00054  -0.00390   0.49299
   D23        1.62248  -0.00001  -0.00338  -0.00102  -0.00440   1.61807
   D24       -1.50284   0.00000  -0.00384  -0.00062  -0.00446  -1.50730
   D25       -3.08168   0.00001  -0.00085   0.00091   0.00006  -3.08162
   D26        0.04248   0.00001  -0.00035   0.00048   0.00013   0.04261
   D27       -3.13881  -0.00001   0.00006  -0.00021  -0.00014  -3.13895
   D28        0.01901   0.00000  -0.00040   0.00019  -0.00020   0.01881
   D29       -0.19143   0.00000   0.00165  -0.00141   0.00024  -0.19119
   D30       -0.15969  -0.00001   0.00130  -0.00128   0.00002  -0.15967
   D31        2.04094   0.00001   0.00197  -0.00153   0.00045   2.04139
   D32       -1.03961   0.00000  -0.00001  -0.00010  -0.00011  -1.03972
   D33        1.08156   0.00000   0.00004  -0.00020  -0.00016   1.08140
   D34        3.10815   0.00000   0.00002  -0.00011  -0.00009   3.10805
   D35       -3.13043   0.00000  -0.00003  -0.00005  -0.00008  -3.13051
   D36       -1.00927   0.00000   0.00002  -0.00015  -0.00013  -1.00940
   D37        1.01732   0.00000   0.00000  -0.00006  -0.00006   1.01726
   D38        1.06773   0.00000  -0.00001  -0.00007  -0.00008   1.06765
   D39       -3.09429   0.00000   0.00005  -0.00017  -0.00013  -3.09442
   D40       -1.06770   0.00000   0.00003  -0.00008  -0.00006  -1.06776
   D41       -0.11147  -0.00001  -0.00177   0.00125  -0.00052  -0.11199
   D42        3.00971  -0.00001  -0.00144   0.00099  -0.00045   3.00926
   D43       -2.23037  -0.00001  -0.00180   0.00136  -0.00044  -2.23080
   D44        0.89081   0.00000  -0.00147   0.00110  -0.00037   0.89044
   D45        2.01985  -0.00001  -0.00182   0.00126  -0.00055   2.01929
   D46       -1.14216  -0.00001  -0.00149   0.00100  -0.00048  -1.14264
   D47        3.11877  -0.00002   0.00013  -0.00054  -0.00041   3.11836
   D48        0.00491  -0.00001   0.00021  -0.00046  -0.00025   0.00466
   D49       -0.00510  -0.00002  -0.00016  -0.00032  -0.00048  -0.00558
   D50       -3.11896  -0.00001  -0.00007  -0.00024  -0.00031  -3.11927
   D51       -3.11943   0.00002  -0.00011   0.00053   0.00042  -3.11901
   D52        0.00231   0.00000  -0.00034   0.00020  -0.00014   0.00217
   D53        0.00653   0.00002   0.00014   0.00033   0.00047   0.00700
   D54        3.12827   0.00000  -0.00008   0.00000  -0.00009   3.12819
   D55        0.00183   0.00001   0.00012   0.00020   0.00032   0.00214
   D56       -2.94458  -0.00001   0.00021  -0.00015   0.00006  -2.94452
   D57        3.11852   0.00001   0.00004   0.00012   0.00017   3.11869
   D58        0.17211  -0.00001   0.00013  -0.00022  -0.00009   0.17202
   D59       -0.00570  -0.00001  -0.00007  -0.00022  -0.00029  -0.00599
   D60        3.11214  -0.00001   0.00019  -0.00015   0.00005   3.11218
   D61       -3.12737   0.00000   0.00015   0.00011   0.00026  -3.12711
   D62       -0.00953   0.00000   0.00041   0.00018   0.00060  -0.00893
   D63        0.00240   0.00000  -0.00003   0.00002  -0.00001   0.00239
   D64        2.93152   0.00000  -0.00015   0.00031   0.00016   2.93167
   D65       -3.11531   0.00000  -0.00029  -0.00006  -0.00035  -3.11566
   D66       -0.18619   0.00000  -0.00042   0.00024  -0.00018  -0.18637
   D67       -1.95254   0.00002   0.00143  -0.00071   0.00072  -1.95182
   D68        1.17187  -0.00001   0.00143  -0.00017   0.00126   1.17313
   D69        2.82470  -0.00001   0.00163  -0.00031   0.00132   2.82602
   D70       -0.42428  -0.00001   0.00082  -0.00091  -0.00009  -0.42437
   D71        1.43076   0.00002   0.00156  -0.00109   0.00047   1.43124
   D72       -1.72801  -0.00001   0.00156  -0.00054   0.00102  -1.72700
   D73       -0.07519  -0.00001   0.00176  -0.00068   0.00107  -0.07411
   D74        2.95902  -0.00002   0.00095  -0.00129  -0.00033   2.95868
   D75       -1.06043   0.00000  -0.00010  -0.00016  -0.00025  -1.06068
   D76        3.09525   0.00000  -0.00003  -0.00013  -0.00016   3.09509
   D77        1.07249   0.00000  -0.00001  -0.00015  -0.00016   1.07232
   D78        1.04857   0.00000  -0.00010  -0.00014  -0.00023   1.04834
   D79       -1.07894   0.00000  -0.00002  -0.00011  -0.00013  -1.07907
   D80       -3.10170   0.00000  -0.00001  -0.00013  -0.00014  -3.10184
   D81        3.13814   0.00000  -0.00013  -0.00014  -0.00026   3.13788
   D82        1.01063   0.00000  -0.00005  -0.00011  -0.00017   1.01046
   D83       -1.01213   0.00000  -0.00004  -0.00013  -0.00017  -1.01231
   D84        0.11681  -0.00001  -0.00256   0.00110  -0.00146   0.11535
   D85       -3.02236  -0.00001  -0.00216   0.00096  -0.00120  -3.02356
   D86        2.24170  -0.00001  -0.00264   0.00108  -0.00155   2.24015
   D87       -0.89747  -0.00001  -0.00223   0.00094  -0.00130  -0.89877
   D88       -2.01144  -0.00001  -0.00263   0.00110  -0.00153  -2.01297
   D89        1.13258  -0.00001  -0.00223   0.00096  -0.00127   1.13130
   D90       -3.13769   0.00000   0.00031  -0.00005   0.00026  -3.13743
   D91       -0.01201   0.00001   0.00046   0.00000   0.00046  -0.01155
   D92        0.00180   0.00000  -0.00004   0.00008   0.00004   0.00184
   D93        3.12748   0.00001   0.00011   0.00012   0.00023   3.12771
   D94        3.13665  -0.00001  -0.00037  -0.00022  -0.00060   3.13605
   D95        0.01472   0.00000  -0.00054   0.00007  -0.00047   0.01425
   D96       -0.00310  -0.00001  -0.00007  -0.00034  -0.00040  -0.00350
   D97       -3.12503   0.00000  -0.00023  -0.00004  -0.00027  -3.12530
   D98        0.00016   0.00001   0.00013   0.00022   0.00035   0.00051
   D99        3.06361   0.00000  -0.00136  -0.00005  -0.00142   3.06219
   D100      -3.12691   0.00000   0.00000   0.00017   0.00017  -3.12674
   D101      -0.06346  -0.00001  -0.00150  -0.00010  -0.00160  -0.06506
   D102       0.00336   0.00001   0.00015   0.00049   0.00064   0.00401
   D103      -3.11262   0.00001  -0.00013   0.00024   0.00011  -3.11251
   D104       3.12525   0.00001   0.00032   0.00019   0.00051   3.12576
   D105       0.00927   0.00000   0.00004  -0.00006  -0.00002   0.00925
   D106      -0.00216  -0.00001  -0.00017  -0.00043  -0.00060  -0.00276
   D107      -3.05868  -0.00001   0.00144  -0.00013   0.00131  -3.05737
   D108       3.11394   0.00000   0.00010  -0.00018  -0.00007   3.11386
   D109       0.05741   0.00000   0.00171   0.00012   0.00184   0.05925
   D110       0.32415  -0.00001   0.00038  -0.00101  -0.00063   0.32352
   D111       1.92703  -0.00002   0.00058  -0.00070  -0.00012   1.92691
   D112      -2.92051   0.00001   0.00085  -0.00068   0.00017  -2.92034
   D113      -1.31391   0.00002   0.00084  -0.00139  -0.00055  -1.31445
   D114      -2.91475  -0.00002  -0.00147  -0.00135  -0.00282  -2.91757
   D115      -1.31186  -0.00003  -0.00127  -0.00103  -0.00231  -1.31417
   D116       0.12379   0.00000  -0.00100  -0.00102  -0.00202   0.12176
   D117       1.73038   0.00001  -0.00100  -0.00173  -0.00273   1.72765
   D118       0.16497  -0.00001  -0.00122   0.00076  -0.00045   0.16452
   D119      -2.11349   0.00001  -0.00218   0.00102  -0.00115  -2.11464
   D120       0.01356   0.00000   0.00041   0.00194   0.00235   0.01591
   D121      -1.62076   0.00002   0.00016   0.00152   0.00168  -1.61908
   D122      -3.02136  -0.00001  -0.00007   0.00155   0.00148  -3.01988
   D123       1.66800  -0.00002   0.00022   0.00249   0.00271   1.67071
   D124      -2.10453  -0.00002  -0.00059   0.00213   0.00154  -2.10298
   D125       2.54433   0.00000  -0.00084   0.00172   0.00088   2.54521
   D126       1.14374  -0.00003  -0.00107   0.00174   0.00067   1.14441
   D127      -0.45009  -0.00004  -0.00078   0.00269   0.00190  -0.44818
   D128       0.88053   0.00000  -0.00041   0.00018  -0.00023   0.88030
   D129      -2.27886  -0.00001  -0.00035   0.00008  -0.00027  -2.27913
   D130       0.09945   0.00000  -0.00011   0.00006  -0.00005   0.09939
   D131      -3.09639   0.00000   0.00045   0.00011   0.00056  -3.09583
   D132      -3.02496   0.00001  -0.00017   0.00015  -0.00002  -3.02498
   D133       0.06238   0.00000   0.00040   0.00021   0.00060   0.06298
   D134      -1.12215   0.00000   0.00025   0.00052   0.00077  -1.12139
   D135       0.92010   0.00000   0.00021   0.00050   0.00070   0.92081
   D136       3.04958   0.00000   0.00023   0.00052   0.00075   3.05033
   D137       2.00251   0.00000   0.00030   0.00043   0.00073   2.00324
   D138      -2.23842   0.00000   0.00026   0.00040   0.00067  -2.23775
   D139      -0.10894   0.00000   0.00029   0.00042   0.00071  -0.10823
   D140       3.05103   0.00001   0.00078  -0.00035   0.00042   3.05145
   D141       1.22788   0.00001   0.00043  -0.00021   0.00022   1.22810
   D142      -1.48353   0.00002   0.00003  -0.00008  -0.00004  -1.48358
   D143      -0.18544  -0.00002   0.00045  -0.00017   0.00028  -0.18516
   D144      -0.09856   0.00000  -0.00093  -0.00116  -0.00208  -0.10064
   D145      -1.58070   0.00000  -0.00040  -0.00101  -0.00140  -1.58211
   D146       0.43735   0.00000  -0.00042  -0.00105  -0.00148   0.43587
   D147       2.51893   0.00000  -0.00062  -0.00100  -0.00162   2.51730
   D148       1.61515   0.00000  -0.00096  -0.00106  -0.00202   1.61313
   D149      -2.64998   0.00000  -0.00099  -0.00111  -0.00209  -2.65208
   D150      -0.56840   0.00000  -0.00119  -0.00105  -0.00224  -0.57064
   D151       0.69944  -0.00001   0.00097  -0.00079   0.00018   0.69962
   D152      -2.51027  -0.00001   0.00083  -0.00071   0.00011  -2.51016
   D153      -1.37418  -0.00001   0.00096  -0.00078   0.00018  -1.37399
   D154       1.69930   0.00000   0.00082  -0.00070   0.00012   1.69941
   D155       2.86037  -0.00001   0.00116  -0.00073   0.00043   2.86081
   D156      -0.34934   0.00000   0.00102  -0.00065   0.00037  -0.34897
   D157       0.86761   0.00000  -0.00075   0.00045  -0.00030   0.86731
   D158      -2.20051   0.00000  -0.00060   0.00037  -0.00023  -2.20074
   D159       0.00028   0.00000   0.00048  -0.00008   0.00041   0.00069
   D160      -2.93949   0.00001  -0.00003  -0.00021  -0.00024  -2.93973
   D161       3.07196   0.00001   0.00033   0.00001   0.00034   3.07230
   D162       0.13219   0.00001  -0.00018  -0.00013  -0.00031   0.13188
   D163      -2.64544   0.00000   0.00033   0.00039   0.00072  -2.64472
   D164       0.55783   0.00002   0.00009  -0.00029  -0.00020   0.55763
   D165      -1.12716   0.00002   0.00002  -0.00009  -0.00007  -1.12723
   D166       2.13340   0.00002   0.00086   0.00056   0.00143   2.13482
   D167      -2.90556  -0.00001   0.00066   0.00057   0.00123  -2.90433
   D168      -0.83488  -0.00001   0.00073   0.00053   0.00127  -0.83361
   D169       1.28120   0.00001   0.00052   0.00059   0.00112   1.28232
   D170       0.43612   0.00000   0.00016   0.00044   0.00061   0.43673
   D171       2.50680  -0.00001   0.00024   0.00040   0.00064   2.50744
   D172      -1.66030   0.00001   0.00003   0.00046   0.00049  -1.65981
   D173       3.12732  -0.00001  -0.00180  -0.00106  -0.00286   3.12445
   D174      -1.33367  -0.00002  -0.00144  -0.00120  -0.00265  -1.33632
   D175       1.38155  -0.00003  -0.00108  -0.00138  -0.00246   1.37909
   D176       0.06879   0.00001  -0.00150  -0.00127  -0.00277   0.06602
   D177       1.08483   0.00000  -0.00112  -0.00068  -0.00180   1.08303
   D178       3.12789  -0.00001  -0.00079  -0.00061  -0.00140   3.12649
   D179      -1.02885  -0.00001  -0.00083  -0.00049  -0.00132  -1.03017
   D180      -0.91299   0.00001  -0.00111  -0.00065  -0.00177  -0.91476
   D181       1.13007   0.00000  -0.00077  -0.00059  -0.00136   1.12870
   D182      -3.02668   0.00000  -0.00081  -0.00047  -0.00128  -3.02796
   D183      -3.02285  -0.00001  -0.00104  -0.00068  -0.00172  -3.02457
   D184      -0.97979  -0.00001  -0.00071  -0.00062  -0.00132  -0.98111
   D185       1.14665  -0.00001  -0.00075  -0.00049  -0.00124   1.14541
   D186      -3.05792   0.00000  -0.00135   0.00024  -0.00110  -3.05902
   D187      -0.97271   0.00000  -0.00129   0.00019  -0.00111  -0.97382
   D188       1.12914  -0.00001  -0.00152   0.00012  -0.00140   1.12773
   D189      -1.05031   0.00000  -0.00141   0.00033  -0.00109  -1.05140
   D190       1.03490   0.00000  -0.00136   0.00027  -0.00109   1.03381
   D191       3.13675  -0.00001  -0.00159   0.00020  -0.00139   3.13536
   D192       1.04457   0.00000  -0.00153   0.00027  -0.00126   1.04331
   D193       3.12978   0.00000  -0.00148   0.00022  -0.00126   3.12851
   D194      -1.05156   0.00000  -0.00171   0.00015  -0.00156  -1.05312
   D195      -2.63646  -0.00001   0.00135  -0.00066   0.00069  -2.63577
   D196       0.53350  -0.00001   0.00155  -0.00052   0.00103   0.53453
   D197       1.49644   0.00000   0.00162  -0.00029   0.00134   1.49778
   D198      -1.61679   0.00001   0.00183  -0.00014   0.00168  -1.61510
   D199      -0.47805   0.00000   0.00125  -0.00056   0.00069  -0.47736
   D200       2.69191   0.00000   0.00146  -0.00042   0.00104   2.69294
   D201      -3.02427  -0.00001   0.00064   0.00000   0.00064  -3.02363
   D202       0.08830  -0.00001   0.00043  -0.00015   0.00028   0.08859
   D203       0.01871   0.00000   0.00032  -0.00061  -0.00029   0.01842
   D204       2.97169   0.00003   0.00076   0.00099   0.00175   2.97344
   D205      -3.09399   0.00000   0.00053  -0.00047   0.00006  -3.09393
   D206      -0.14101   0.00003   0.00097   0.00113   0.00209  -0.13891
         Item               Value     Threshold  Converged?
 Maximum Force            0.000136     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.020947     0.001800     NO 
 RMS     Displacement     0.003647     0.001200     NO 
 Predicted change in Energy=-1.213777D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.602474   -1.249648    0.943420
      2          6           0        6.121844   -0.080671    0.079744
      3          6           0        5.186356    1.146144    0.096296
      4          6           0        3.852502    0.902034   -0.606872
      5          8           0        3.723666    0.073403   -1.554314
      6          8           0        2.824530    1.648062   -0.158211
      7          6           0        2.489612   -4.961989   -1.556923
      8          6           0        1.242554   -4.949414   -2.466199
      9          6           0        0.383952   -3.731455   -2.253529
     10          6           0        0.443452   -2.699562   -1.331035
     11          7           0       -0.718034   -3.420221   -3.070403
     12          6           0       -1.272674   -2.240776   -2.639669
     13          7           0       -0.588536   -1.781590   -1.583281
     14          6           0       -4.532488   -3.387913    2.518401
     15          6           0       -4.873201   -1.894681    2.706427
     16          6           0       -3.944100   -0.982729    1.949890
     17          6           0       -2.930176   -1.227373    1.036580
     18          7           0       -3.975357    0.415967    2.080683
     19          6           0       -3.006236    0.960819    1.271262
     20          7           0       -2.358100   -0.014412    0.624190
     21          1           0        4.631421   -1.601844    0.571706
     22          1           0        5.487538   -0.945510    1.994747
     23          1           0        6.299086   -2.097477    0.917728
     24          1           0        7.115570    0.226307    0.436037
     25          1           0        6.235395   -0.419472   -0.957182
     26          1           0        4.983531    1.481975    1.121219
     27          1           0        5.671239    1.988923   -0.420522
     28          1           0        3.118786   -4.082882   -1.738467
     29          1           0        3.090150   -5.857321   -1.752013
     30          1           0        2.207705   -4.971613   -0.496733
     31          1           0        1.563830   -4.989035   -3.517920
     32          1           0        0.649997   -5.859229   -2.285799
     33          1           0        1.147200   -2.532712   -0.533342
     34          1           0       -1.036535   -3.968688   -3.859275
     35          1           0       -2.115459   -1.750714   -3.099038
     36          1           0       -4.606142   -3.682971    1.464412
     37          1           0       -3.517281   -3.609962    2.868445
     38          1           0       -5.230974   -4.009911    3.088863
     39          1           0       -4.835407   -1.648003    3.778202
     40          1           0       -5.910250   -1.717112    2.383499
     41          1           0       -2.570124   -2.171755    0.664554
     42          1           0       -4.597903    0.935257    2.686629
     43          1           0       -2.783231    2.011718    1.187478
     44          8           0        0.925384    0.967042   -1.499614
     45          1           0        1.418800    0.418004   -2.146773
     46          1           0        1.830865    1.366913   -0.782834
     47          6           0       -2.760688    1.960700   -2.353367
     48          8           0       -2.096163    0.894501   -2.170355
     49          7           0       -2.182779    3.195289   -2.294586
     50          6           0       -0.741309    3.401469   -2.138590
     51          6           0       -0.270572    3.510912   -0.681646
     52          8           0       -0.760788    2.757212    0.224529
     53          7           0        0.735571    4.384917   -0.455765
     54          1           0       -0.206504    2.519188   -2.518513
     55          1           0       -0.445249    4.282358   -2.719050
     56          1           0       -2.775302    4.009200   -2.409747
     57          1           0        1.107360    4.902117   -1.244909
     58          6           0        1.486659    4.454262    0.813000
     59          1           0        2.064953    5.382375    0.829319
     60          1           0        0.785445    4.463490    1.653595
     61          1           0        2.161766    3.593102    0.888164
     62          6           0       -4.242264    1.905923   -2.672215
     63          1           0       -4.380910    1.409851   -3.639960
     64          1           0       -4.749954    1.297405   -1.916947
     65          1           0       -4.712298    2.893576   -2.716405
     66         30           0       -0.676588    0.097584   -0.662993
     67          6           0        1.863393   -0.335311    4.501445
     68          1           0        2.101005    0.729378    4.653956
     69          1           0        2.681073   -0.885273    4.985856
     70          6           0        1.888293   -0.691893    2.997038
     71          1           0        2.895940   -0.527605    2.587163
     72          1           0        1.665858   -1.755801    2.858449
     73          8           0        0.490318   -0.484844    1.029452
     74          6           0        0.934669    0.073001    2.087891
     75          7           0        0.602430    1.347400    2.405058
     76          1           0        0.997211    1.785443    3.225872
     77          1           0        0.084438    1.924664    1.734118
     78          6           0        0.532755   -0.689498    5.200274
     79          1           0        0.330732   -1.765867    5.124729
     80          1           0        0.569467   -0.430381    6.265447
     81          1           0       -0.315975   -0.156197    4.752134
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932703      0.0764995      0.0696517
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.1045441358 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33009 LenP2D=  118732.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000072    0.000221    0.000026 Ang=   0.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98562397     A.U. after    8 cycles
            NFock=  8  Conv=0.97D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33009 LenP2D=  118732.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012367    0.000023744   -0.000004476
      3        6          -0.000012890   -0.000011522    0.000004258
      4        6          -0.000007970   -0.000028560    0.000004678
      5        8          -0.000010130    0.000012671   -0.000035154
      6        8           0.000085279    0.000015980    0.000028550
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000012121    0.000001194   -0.000008699
      9        6           0.000023038   -0.000008121   -0.000023673
     10        6          -0.000066486   -0.000020675    0.000018121
     11        7          -0.000015239    0.000006950    0.000015902
     12        6          -0.000007863   -0.000034465   -0.000043104
     13        7           0.000090284    0.000014949    0.000053451
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008201    0.000007145   -0.000012572
     16        6           0.000001976   -0.000039452    0.000059678
     17        6          -0.000004578    0.000001226   -0.000027664
     18        7          -0.000019044    0.000036426   -0.000032606
     19        6           0.000056157   -0.000002510    0.000023810
     20        7          -0.000075641   -0.000021352   -0.000026386
     21        1           0.000009401   -0.000000164    0.000006517
     22        1          -0.000000920    0.000004464    0.000004939
     23        1           0.000007003    0.000001448    0.000003399
     24        1           0.000000795   -0.000001506    0.000003987
     25        1           0.000004084    0.000001154   -0.000000407
     26        1           0.000008784   -0.000001589    0.000000405
     27        1           0.000000997    0.000002439   -0.000005765
     28        1           0.000001969   -0.000002871   -0.000003723
     29        1          -0.000003773   -0.000005701   -0.000001761
     30        1          -0.000001837   -0.000001159   -0.000000375
     31        1           0.000010777   -0.000002035    0.000005264
     32        1          -0.000004683   -0.000007144   -0.000000361
     33        1           0.000013030    0.000008126   -0.000010308
     34        1          -0.000001668    0.000001449   -0.000000122
     35        1          -0.000004963    0.000003423    0.000013873
     36        1          -0.000002364    0.000000930   -0.000000775
     37        1          -0.000004772   -0.000002335   -0.000002388
     38        1          -0.000003720   -0.000002194   -0.000001040
     39        1          -0.000006643   -0.000005803    0.000000211
     40        1          -0.000000870    0.000004486   -0.000008379
     41        1           0.000001769    0.000002062    0.000014260
     42        1           0.000002061    0.000002782   -0.000001269
     43        1          -0.000007528   -0.000005546    0.000003065
     44        8           0.000013614   -0.000026834    0.000009097
     45        1           0.000097592    0.000000243    0.000081514
     46        1          -0.000173284    0.000042951   -0.000127497
     47        6          -0.000020080   -0.000015257    0.000005091
     48        8           0.000025100   -0.000039391    0.000059075
     49        7          -0.000009024    0.000007650   -0.000029550
     50        6          -0.000017623   -0.000000193    0.000034046
     51        6           0.000086443   -0.000122139   -0.000000335
     52        8          -0.000075476   -0.000021851    0.000078535
     53        7          -0.000035436    0.000078597   -0.000028723
     54        1           0.000013310    0.000013433   -0.000014561
     55        1           0.000004838    0.000010608   -0.000021270
     56        1           0.000000922    0.000000111    0.000013432
     57        1          -0.000008673   -0.000001518   -0.000005630
     58        6           0.000037235   -0.000055872    0.000041298
     59        1          -0.000022412   -0.000001454   -0.000014331
     60        1          -0.000003503    0.000023186    0.000002236
     61        1          -0.000019968    0.000013828    0.000003337
     62        6          -0.000005618    0.000006794   -0.000003699
     63        1           0.000000374    0.000000239    0.000001330
     64        1           0.000006244    0.000001293    0.000000828
     65        1           0.000002660   -0.000000622    0.000001434
     66       30           0.000034444    0.000140596   -0.000135296
     67        6           0.000024291   -0.000060107   -0.000013575
     68        1          -0.000012145    0.000061346   -0.000004706
     69        1          -0.000008191   -0.000002515   -0.000002183
     70        6           0.000055875    0.000059923   -0.000010363
     71        1          -0.000045502   -0.000041582    0.000016202
     72        1          -0.000023434   -0.000024173    0.000031611
     73        8           0.000023097    0.000024495    0.000019437
     74        6          -0.000031855    0.000017192   -0.000009731
     75        7          -0.000033231   -0.000131994   -0.000021788
     76        1          -0.000000666    0.000023885   -0.000018122
     77        1           0.000061078    0.000074020    0.000049745
     78        6          -0.000013966    0.000047119   -0.000006196
     79        1           0.000018650   -0.000044835    0.000003363
     80        1          -0.000009090   -0.000015221   -0.000022569
     81        1           0.000006409    0.000007432    0.000024269
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000173284 RMS     0.000034118

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000127547 RMS     0.000019989
 Search for a local minimum.
 Step number  47 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47
 DE= -2.43D-06 DEPred=-1.21D-06 R= 2.00D+00
 TightC=F SS=  1.41D+00  RLast= 2.14D-02 DXNew= 2.1213D+00 6.4056D-02
 Trust test= 2.00D+00 RLast= 2.14D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  0  1  0  0  1  0
     Eigenvalues ---    0.00079   0.00152   0.00161   0.00209   0.00230
     Eigenvalues ---    0.00230   0.00233   0.00243   0.00293   0.00365
     Eigenvalues ---    0.00405   0.00427   0.00455   0.00544   0.00568
     Eigenvalues ---    0.00590   0.00846   0.00986   0.01029   0.01093
     Eigenvalues ---    0.01218   0.01311   0.01383   0.01464   0.01518
     Eigenvalues ---    0.01643   0.01726   0.01768   0.01823   0.01877
     Eigenvalues ---    0.01944   0.02002   0.02019   0.02105   0.02176
     Eigenvalues ---    0.02230   0.02240   0.02319   0.02443   0.02541
     Eigenvalues ---    0.02651   0.02919   0.03146   0.03329   0.03391
     Eigenvalues ---    0.03496   0.03498   0.03594   0.03863   0.03905
     Eigenvalues ---    0.04014   0.04090   0.04187   0.04393   0.04733
     Eigenvalues ---    0.04790   0.05107   0.05189   0.05313   0.05384
     Eigenvalues ---    0.05398   0.05410   0.05424   0.05440   0.05486
     Eigenvalues ---    0.05498   0.05523   0.05533   0.05703   0.05840
     Eigenvalues ---    0.06073   0.06463   0.06789   0.06908   0.07114
     Eigenvalues ---    0.07305   0.07495   0.07570   0.07780   0.08328
     Eigenvalues ---    0.08511   0.08568   0.08750   0.09327   0.09366
     Eigenvalues ---    0.09388   0.09435   0.09642   0.09677   0.09823
     Eigenvalues ---    0.10172   0.10262   0.10633   0.11120   0.12181
     Eigenvalues ---    0.12516   0.12589   0.12857   0.12899   0.13216
     Eigenvalues ---    0.13296   0.13758   0.14028   0.14758   0.14828
     Eigenvalues ---    0.15500   0.15796   0.15859   0.15932   0.15961
     Eigenvalues ---    0.15973   0.15989   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16007   0.16014   0.16017   0.16023
     Eigenvalues ---    0.16040   0.16054   0.16086   0.16110   0.16156
     Eigenvalues ---    0.16228   0.16306   0.16641   0.17187   0.19051
     Eigenvalues ---    0.20197   0.21017   0.21158   0.21763   0.21953
     Eigenvalues ---    0.22080   0.22174   0.22493   0.22652   0.22905
     Eigenvalues ---    0.22993   0.23193   0.23508   0.23627   0.24069
     Eigenvalues ---    0.24695   0.24933   0.25052   0.25367   0.26448
     Eigenvalues ---    0.26845   0.27849   0.27985   0.28101   0.28228
     Eigenvalues ---    0.28341   0.28591   0.29295   0.29604   0.29792
     Eigenvalues ---    0.30744   0.31666   0.31777   0.32192   0.33588
     Eigenvalues ---    0.33632   0.33661   0.33672   0.33755   0.33764
     Eigenvalues ---    0.33779   0.33836   0.33874   0.33986   0.34009
     Eigenvalues ---    0.34036   0.34042   0.34053   0.34068   0.34100
     Eigenvalues ---    0.34108   0.34128   0.34166   0.34172   0.34274
     Eigenvalues ---    0.34287   0.34301   0.34313   0.34352   0.34734
     Eigenvalues ---    0.35279   0.35708   0.36283   0.36304   0.36321
     Eigenvalues ---    0.36349   0.37122   0.37160   0.37244   0.37251
     Eigenvalues ---    0.37346   0.37829   0.37895   0.39286   0.39660
     Eigenvalues ---    0.40212   0.42449   0.42832   0.45166   0.45290
     Eigenvalues ---    0.45474   0.45605   0.45622   0.45676   0.47863
     Eigenvalues ---    0.48282   0.48773   0.49033   0.49206   0.49930
     Eigenvalues ---    0.52883   0.54935   0.55432   0.56346   0.57120
     Eigenvalues ---    0.71428   0.73144   0.74947   0.793461000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-3.97364298D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.06006    0.44627   -0.61324   -0.07030    0.17720
 Iteration  1 RMS(Cart)=  0.00288338 RMS(Int)=  0.00000159
 Iteration  2 RMS(Cart)=  0.00000318 RMS(Int)=  0.00000032
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000032
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00002   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91667   0.00001  -0.00004   0.00001  -0.00003   2.91664
    R2        2.07453   0.00001   0.00002   0.00004   0.00005   2.07459
    R3        2.07956   0.00000   0.00000  -0.00001  -0.00001   2.07955
    R4        2.07418   0.00000   0.00002  -0.00001   0.00000   2.07418
    R5        2.91563  -0.00001   0.00011  -0.00005   0.00006   2.91568
    R6        2.07756   0.00000   0.00000   0.00000  -0.00001   2.07755
    R7        2.07259   0.00000   0.00000  -0.00001  -0.00001   2.07258
    R8        2.88652   0.00001   0.00000  -0.00002  -0.00002   2.88650
    R9        2.07387   0.00000  -0.00002   0.00000  -0.00002   2.07385
   R10        2.08084   0.00000   0.00000   0.00000  -0.00001   2.08083
   R11        2.39099   0.00000   0.00005  -0.00017  -0.00012   2.39087
   R12        2.54558  -0.00001  -0.00008   0.00018   0.00011   2.54569
   R13        4.54406   0.00005   0.00005   0.00543   0.00548   4.54954
   R14        2.28068  -0.00010   0.00048  -0.00261  -0.00212   2.27856
   R15        2.91661  -0.00001   0.00001  -0.00004  -0.00003   2.91658
   R16        2.07151   0.00000   0.00001   0.00000   0.00001   2.07152
   R17        2.07037   0.00001   0.00000   0.00001   0.00001   2.07038
   R18        2.07317   0.00000  -0.00001   0.00000   0.00000   2.07317
   R19        2.84456   0.00000   0.00000  -0.00001  -0.00001   2.84454
   R20        2.07948   0.00000  -0.00001   0.00001   0.00001   2.07948
   R21        2.07993   0.00000   0.00000   0.00000   0.00000   2.07993
   R22        2.61803  -0.00002   0.00000  -0.00002  -0.00002   2.61801
   R23        2.65809   0.00000  -0.00003   0.00000  -0.00002   2.65806
   R24        2.65323   0.00004   0.00001   0.00003   0.00005   2.65328
   R25        2.03478   0.00000  -0.00001   0.00000  -0.00001   2.03477
   R26        2.59399   0.00001   0.00000   0.00001   0.00002   2.59400
   R27        1.91281   0.00000   0.00000   0.00000   0.00000   1.91280
   R28        2.53171  -0.00002  -0.00001  -0.00001  -0.00002   2.53168
   R29        2.03658   0.00000   0.00001   0.00001   0.00001   2.03660
   R30        3.95760   0.00004   0.00014   0.00021   0.00034   3.95795
   R31        2.91605   0.00001  -0.00001   0.00002   0.00001   2.91607
   R32        2.07300   0.00000   0.00001   0.00000   0.00000   2.07301
   R33        2.07223   0.00001   0.00000   0.00000   0.00001   2.07224
   R34        2.07026   0.00000   0.00000   0.00000   0.00000   2.07026
   R35        2.84542   0.00002  -0.00001   0.00002   0.00001   2.84543
   R36        2.07954   0.00000   0.00001  -0.00001   0.00001   2.07955
   R37        2.07980   0.00000   0.00000   0.00000   0.00000   2.07980
   R38        2.61986   0.00000   0.00000   0.00001   0.00001   2.61987
   R39        2.65534   0.00004  -0.00002   0.00004   0.00002   2.65536
   R40        2.65142   0.00001  -0.00005  -0.00002  -0.00007   2.65136
   R41        2.03521   0.00001   0.00000   0.00001   0.00001   2.03522
   R42        2.59878  -0.00001   0.00003   0.00000   0.00002   2.59880
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52818   0.00000   0.00002   0.00001   0.00003   2.52821
   R45        2.03630   0.00000  -0.00001   0.00001  -0.00001   2.03629
   R46        4.00732  -0.00002   0.00035  -0.00006   0.00028   4.00760
   R47        1.85513   0.00001   0.00001  -0.00006  -0.00005   1.85508
   R48        2.30946   0.00013  -0.00006   0.00247   0.00241   2.31188
   R49        3.78993   0.00000  -0.00007  -0.00020  -0.00027   3.78966
   R50        2.39918   0.00001  -0.00002  -0.00002  -0.00005   2.39914
   R51        2.57838   0.00002   0.00006   0.00006   0.00012   2.57850
   R52        2.86574   0.00000  -0.00001   0.00002   0.00000   2.86575
   R53        4.19264   0.00003   0.00000   0.00084   0.00084   4.19348
   R54        2.76745  -0.00001  -0.00002  -0.00002  -0.00004   2.76741
   R55        1.91488   0.00000   0.00000   0.00000   0.00000   1.91488
   R56        2.90075  -0.00001  -0.00001   0.00000   0.00000   2.90075
   R57        2.07765  -0.00002   0.00001   0.00000   0.00002   2.07766
   R58        2.07057   0.00000   0.00002   0.00001   0.00002   2.07059
   R59        2.41229  -0.00006   0.00005  -0.00006  -0.00001   2.41228
   R60        2.55444   0.00007  -0.00004   0.00009   0.00005   2.55448
   R61        5.30081  -0.00011  -0.00139   0.00155   0.00016   5.30097
   R62        1.91644   0.00000   0.00000  -0.00001  -0.00001   1.91643
   R63        2.78932  -0.00002  -0.00004  -0.00002  -0.00006   2.78926
   R64        2.06671   0.00001  -0.00001   0.00003   0.00001   2.06673
   R65        2.06870  -0.00001   0.00002  -0.00001   0.00001   2.06871
   R66        2.07269   0.00000   0.00000   0.00000   0.00000   2.07269
   R67        2.07168   0.00000   0.00000   0.00000   0.00000   2.07168
   R68        2.06877   0.00000   0.00000   0.00001   0.00001   2.06878
   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06866
   R70        4.03768  -0.00003   0.00020  -0.00053  -0.00033   4.03735
   R71        2.08152   0.00006   0.00005   0.00008   0.00012   2.08164
   R72        2.07501   0.00001   0.00003   0.00001   0.00004   2.07505
   R73        2.92206   0.00002   0.00008   0.00009   0.00017   2.92224
   R74        2.91803   0.00000   0.00004   0.00004   0.00008   2.91811
   R75        2.07899   0.00004  -0.00002   0.00003   0.00001   2.07901
   R76        2.07060   0.00003  -0.00004   0.00003   0.00000   2.07059
   R77        2.87897   0.00000   0.00004   0.00002   0.00005   2.87902
   R78        2.41185  -0.00002  -0.00001  -0.00004  -0.00005   2.41180
   R79        2.55991  -0.00003   0.00000   0.00003   0.00002   2.55994
   R80        1.90990   0.00002   0.00003   0.00003   0.00007   1.90997
   R81        1.93797   0.00011   0.00002   0.00014   0.00016   1.93813
   R82        2.07448   0.00005   0.00003   0.00006   0.00009   2.07457
   R83        2.07275   0.00002   0.00004   0.00004   0.00008   2.07283
   R84        2.07490   0.00002   0.00002   0.00002   0.00004   2.07494
    A1        1.92961  -0.00001   0.00001   0.00004   0.00004   1.92965
    A2        1.93952  -0.00001   0.00001  -0.00002   0.00000   1.93951
    A3        1.93731   0.00000   0.00001  -0.00001   0.00000   1.93732
    A4        1.89628   0.00000   0.00002   0.00000   0.00001   1.89629
    A5        1.88142   0.00000  -0.00003  -0.00003  -0.00006   1.88135
    A6        1.87772   0.00000  -0.00002   0.00002   0.00000   1.87773
    A7        1.97382  -0.00001   0.00008  -0.00004   0.00004   1.97385
    A8        1.91165   0.00000  -0.00004   0.00007   0.00003   1.91168
    A9        1.90702   0.00000   0.00004  -0.00001   0.00003   1.90705
   A10        1.89921   0.00001  -0.00005   0.00006   0.00001   1.89923
   A11        1.89499   0.00000  -0.00004  -0.00009  -0.00014   1.89486
   A12        1.87452   0.00000   0.00000   0.00002   0.00002   1.87454
   A13        1.97954   0.00002  -0.00009  -0.00002  -0.00011   1.97942
   A14        1.94486   0.00000   0.00004  -0.00001   0.00004   1.94490
   A15        1.91405  -0.00001  -0.00021   0.00002  -0.00020   1.91385
   A16        1.89382  -0.00001   0.00012   0.00000   0.00012   1.89395
   A17        1.86584   0.00000   0.00002   0.00000   0.00002   1.86586
   A18        1.86033   0.00000   0.00014   0.00001   0.00014   1.86048
   A19        2.13921   0.00002  -0.00019   0.00025   0.00005   2.13926
   A20        2.00926  -0.00001   0.00019  -0.00022  -0.00003   2.00924
   A21        2.13460  -0.00001   0.00000  -0.00003  -0.00003   2.13457
   A22        1.76017   0.00004   0.00019  -0.00045  -0.00027   1.75990
   A23        1.90383  -0.00003  -0.00007   0.00042   0.00034   1.90417
   A24        1.93869   0.00000   0.00002  -0.00002   0.00000   1.93869
   A25        1.92266   0.00000   0.00000   0.00001   0.00001   1.92267
   A26        1.94097   0.00000  -0.00001   0.00000   0.00000   1.94097
   A27        1.88733   0.00000   0.00003  -0.00004  -0.00001   1.88732
   A28        1.89080   0.00000  -0.00002   0.00002   0.00000   1.89080
   A29        1.88154   0.00000  -0.00002   0.00002   0.00000   1.88154
   A30        1.96517  -0.00001  -0.00003  -0.00004  -0.00007   1.96510
   A31        1.90379   0.00001   0.00002  -0.00001   0.00001   1.90380
   A32        1.90890   0.00000  -0.00001   0.00003   0.00002   1.90892
   A33        1.90784   0.00000   0.00001  -0.00003  -0.00001   1.90782
   A34        1.91622   0.00001   0.00002   0.00006   0.00008   1.91631
   A35        1.85883   0.00000  -0.00001  -0.00001  -0.00002   1.85882
   A36        2.30803   0.00000  -0.00006  -0.00003  -0.00009   2.30794
   A37        2.14582   0.00000   0.00005   0.00002   0.00007   2.14589
   A38        1.82920   0.00000   0.00001   0.00001   0.00001   1.82922
   A39        1.91323   0.00000   0.00000   0.00000   0.00000   1.91324
   A40        2.26111   0.00002   0.00007   0.00003   0.00010   2.26121
   A41        2.10851  -0.00002  -0.00007  -0.00002  -0.00009   2.10842
   A42        1.90122   0.00000  -0.00001   0.00000  -0.00001   1.90121
   A43        2.18858   0.00000   0.00002   0.00000   0.00002   2.18860
   A44        2.19319   0.00000  -0.00002   0.00000  -0.00002   2.19318
   A45        1.91303   0.00000   0.00001   0.00001   0.00002   1.91305
   A46        2.18088  -0.00001  -0.00001  -0.00004  -0.00005   2.18083
   A47        2.18901   0.00001  -0.00001   0.00004   0.00003   2.18904
   A48        1.86807  -0.00001  -0.00002  -0.00001  -0.00002   1.86804
   A49        2.13959  -0.00008  -0.00029  -0.00023  -0.00052   2.13907
   A50        2.25567   0.00008   0.00041   0.00027   0.00067   2.25634
   A51        1.94177   0.00000   0.00001   0.00001   0.00002   1.94179
   A52        1.94063   0.00000  -0.00001  -0.00001  -0.00003   1.94061
   A53        1.92323   0.00000   0.00001   0.00001   0.00002   1.92325
   A54        1.89062   0.00000   0.00000   0.00000   0.00000   1.89062
   A55        1.88051   0.00000   0.00002  -0.00001   0.00000   1.88051
   A56        1.88502   0.00000  -0.00002   0.00001  -0.00001   1.88501
   A57        1.96992   0.00002  -0.00001   0.00001   0.00000   1.96993
   A58        1.90499   0.00000  -0.00003   0.00000  -0.00002   1.90497
   A59        1.90543   0.00000   0.00003  -0.00002   0.00001   1.90544
   A60        1.90963   0.00000  -0.00003   0.00000  -0.00003   1.90961
   A61        1.91376  -0.00001   0.00004   0.00000   0.00004   1.91380
   A62        1.85664   0.00000   0.00000   0.00000   0.00000   1.85664
   A63        2.31229   0.00004   0.00000   0.00002   0.00002   2.31232
   A64        2.14406  -0.00003   0.00000  -0.00002  -0.00002   2.14405
   A65        1.82683  -0.00001  -0.00001   0.00000  -0.00001   1.82682
   A66        1.91694   0.00000   0.00003   0.00000   0.00002   1.91696
   A67        2.24824   0.00001  -0.00006   0.00002  -0.00004   2.24820
   A68        2.11791  -0.00001   0.00003  -0.00002   0.00002   2.11792
   A69        1.90066   0.00000   0.00000  -0.00001  -0.00001   1.90065
   A70        2.18968   0.00000   0.00002   0.00001   0.00003   2.18971
   A71        2.19266   0.00000  -0.00002   0.00000  -0.00001   2.19265
   A72        1.91481   0.00001  -0.00001   0.00001  -0.00001   1.91480
   A73        2.18707   0.00000  -0.00004   0.00004   0.00000   2.18707
   A74        2.18101  -0.00001   0.00005  -0.00005   0.00000   2.18102
   A75        1.86554   0.00000   0.00000   0.00001   0.00000   1.86554
   A76        2.15002   0.00000   0.00011   0.00012   0.00023   2.15025
   A77        2.26430   0.00000  -0.00015  -0.00011  -0.00025   2.26405
   A78        1.76934   0.00004   0.00028   0.00031   0.00059   1.76993
   A79        2.01974  -0.00001  -0.00002  -0.00045  -0.00048   2.01927
   A80        2.08174  -0.00003  -0.00005  -0.00012  -0.00017   2.08157
   A81        1.98176  -0.00008  -0.00017  -0.00150  -0.00167   1.98009
   A82        2.13173   0.00000   0.00002   0.00005   0.00007   2.13180
   A83        2.10754   0.00001  -0.00001   0.00001   0.00001   2.10755
   A84        2.04378  -0.00001  -0.00001  -0.00006  -0.00007   2.04371
   A85        2.39570  -0.00004  -0.00026  -0.00048  -0.00074   2.39496
   A86        2.15182  -0.00001   0.00002   0.00007   0.00010   2.15192
   A87        2.06488   0.00000  -0.00002  -0.00007  -0.00009   2.06479
   A88        2.06528   0.00001   0.00000  -0.00002  -0.00002   2.06526
   A89        1.99653   0.00002   0.00006   0.00010   0.00015   1.99668
   A90        1.90604  -0.00001   0.00002   0.00002   0.00004   1.90608
   A91        1.89939   0.00001   0.00001  -0.00001   0.00000   1.89939
   A92        1.80907   0.00000   0.00004  -0.00007  -0.00003   1.80905
   A93        1.94189  -0.00002  -0.00002  -0.00011  -0.00013   1.94177
   A94        1.90780   0.00001  -0.00011   0.00008  -0.00004   1.90776
   A95        2.11053   0.00002   0.00001   0.00011   0.00012   2.11065
   A96        2.01857  -0.00002   0.00003  -0.00003   0.00001   2.01858
   A97        2.15193   0.00001  -0.00004  -0.00009  -0.00013   2.15180
   A98        1.90042   0.00000   0.00022  -0.00050  -0.00029   1.90013
   A99        2.06303   0.00002   0.00000   0.00002   0.00002   2.06305
   A100       2.15647  -0.00002  -0.00002  -0.00008  -0.00009   2.15638
   A101       2.04695   0.00000   0.00006   0.00003   0.00009   2.04703
   A102       1.89839   0.00002   0.00000   0.00006   0.00006   1.89845
   A103       1.91186   0.00000   0.00005   0.00002   0.00008   1.91194
   A104       1.91264   0.00001  -0.00002   0.00003   0.00001   1.91265
   A105       1.89662  -0.00001  -0.00003  -0.00006  -0.00009   1.89653
   A106       1.91751  -0.00003  -0.00004  -0.00009  -0.00013   1.91738
   A107       1.92651   0.00001   0.00003   0.00004   0.00007   1.92658
   A108       1.90234   0.00000  -0.00003  -0.00003  -0.00005   1.90229
   A109       1.90509   0.00001   0.00001   0.00004   0.00004   1.90513
   A110       1.97729   0.00000   0.00002   0.00001   0.00003   1.97732
   A111       1.87427   0.00000   0.00000  -0.00001  -0.00001   1.87426
   A112       1.89475   0.00000  -0.00001  -0.00001  -0.00001   1.89474
   A113       1.90734  -0.00001   0.00001  -0.00001   0.00000   1.90734
   A114       1.82625  -0.00003   0.00006  -0.00019  -0.00014   1.82611
   A115       1.74376   0.00005  -0.00038   0.00014  -0.00024   1.74353
   A116       1.62147  -0.00002   0.00001   0.00011   0.00012   1.62158
   A117       1.65140  -0.00002  -0.00043   0.00011  -0.00032   1.65108
   A118       1.49473   0.00003   0.00000  -0.00033  -0.00033   1.49440
   A119       1.40425   0.00006   0.00014   0.00003   0.00017   1.40442
   A120       1.50862  -0.00001  -0.00037   0.00004  -0.00033   1.50829
   A121       1.64281   0.00000   0.00035  -0.00034   0.00001   1.64282
   A122       1.31286  -0.00008   0.00019  -0.00007   0.00012   1.31298
   A123       1.58316  -0.00001   0.00026   0.00053   0.00079   1.58396
   A124       1.42548   0.00004   0.00041   0.00027   0.00069   1.42616
   A125       1.59503   0.00001   0.00008  -0.00049  -0.00041   1.59462
   A126       1.83631   0.00000   0.00006  -0.00001   0.00004   1.83635
   A127       1.93279  -0.00001  -0.00003  -0.00009  -0.00011   1.93267
   A128       1.92297   0.00001  -0.00007  -0.00001  -0.00008   1.92289
   A129       1.87729   0.00000  -0.00015   0.00002  -0.00013   1.87716
   A130       1.90410   0.00000   0.00000   0.00004   0.00004   1.90414
   A131       1.98372   0.00000   0.00018   0.00005   0.00023   1.98395
   A132       1.92067   0.00000  -0.00019   0.00001  -0.00018   1.92049
   A133       1.92165   0.00002   0.00000   0.00004   0.00004   1.92169
   A134       2.04287  -0.00003  -0.00003  -0.00003  -0.00006   2.04281
   A135       1.85856  -0.00003   0.00019  -0.00016   0.00003   1.85859
   A136       1.85044   0.00003   0.00001   0.00020   0.00021   1.85065
   A137       1.85975   0.00000   0.00005  -0.00008  -0.00002   1.85972
   A138       2.38604   0.00006  -0.00003   0.00054   0.00050   2.38654
   A139       2.08676  -0.00001   0.00016  -0.00004   0.00011   2.08688
   A140       2.07845   0.00004  -0.00006   0.00004  -0.00002   2.07843
   A141       2.11761  -0.00003  -0.00010   0.00001  -0.00009   2.11752
   A142       2.09681   0.00002   0.00002   0.00014   0.00016   2.09697
   A143       2.09468  -0.00001   0.00002  -0.00003  -0.00001   2.09467
   A144       2.07677  -0.00002  -0.00003  -0.00001  -0.00004   2.07673
   A145       1.93087   0.00002   0.00007   0.00004   0.00010   1.93097
   A146       1.93528   0.00000  -0.00009   0.00003  -0.00006   1.93522
   A147       1.94979  -0.00002  -0.00001  -0.00006  -0.00007   1.94972
   A148       1.88034  -0.00001   0.00000  -0.00005  -0.00005   1.88029
   A149       1.88168   0.00000   0.00009  -0.00002   0.00008   1.88176
   A150       1.88335   0.00002  -0.00007   0.00006   0.00000   1.88335
   A151       2.99858   0.00005  -0.00010   0.00101   0.00092   2.99950
   A152       3.23050   0.00003   0.00020  -0.00017   0.00003   3.23053
   A153       3.57001   0.00003  -0.00032  -0.00005  -0.00037   3.56964
   A154       3.27287  -0.00004  -0.00043   0.00022  -0.00021   3.27266
   A155       3.13798   0.00000   0.00015  -0.00035  -0.00019   3.13778
   A156       3.24386  -0.00002  -0.00042  -0.00037  -0.00079   3.24307
   A157       3.15823   0.00003   0.00034  -0.00064  -0.00030   3.15793
   A158       3.25039  -0.00001   0.00049   0.00026   0.00075   3.25113
    D1        1.06763   0.00000   0.00005  -0.00038  -0.00034   1.06730
    D2       -3.09407   0.00000   0.00002  -0.00028  -0.00027  -3.09434
    D3       -1.04515   0.00000   0.00002  -0.00023  -0.00021  -1.04536
    D4       -1.03956   0.00000   0.00001  -0.00039  -0.00038  -1.03994
    D5        1.08192   0.00000  -0.00002  -0.00029  -0.00031   1.08161
    D6        3.13084   0.00000  -0.00002  -0.00024  -0.00025   3.13059
    D7       -3.12850  -0.00001   0.00002  -0.00040  -0.00038  -3.12888
    D8       -1.00701   0.00000  -0.00001  -0.00030  -0.00032  -1.00733
    D9        1.04191   0.00000  -0.00001  -0.00025  -0.00026   1.04165
   D10       -1.19071   0.00000  -0.00028   0.00034   0.00006  -1.19064
   D11        0.95250   0.00000  -0.00016   0.00033   0.00017   0.95267
   D12        3.00808   0.00000  -0.00010   0.00034   0.00025   3.00833
   D13        2.96401   0.00000  -0.00026   0.00024  -0.00001   2.96400
   D14       -1.17596   0.00000  -0.00013   0.00023   0.00009  -1.17587
   D15        0.87961   0.00000  -0.00007   0.00024   0.00017   0.87978
   D16        0.92887   0.00000  -0.00021   0.00024   0.00003   0.92890
   D17        3.07208   0.00000  -0.00009   0.00022   0.00014   3.07222
   D18       -1.15553   0.00000  -0.00002   0.00024   0.00022  -1.15531
   D19       -0.49369   0.00000  -0.00177   0.00069  -0.00107  -0.49476
   D20        2.66412   0.00001  -0.00155   0.00052  -0.00103   2.66308
   D21       -2.66482   0.00000  -0.00185   0.00071  -0.00114  -2.66596
   D22        0.49299   0.00000  -0.00164   0.00054  -0.00110   0.49189
   D23        1.61807   0.00000  -0.00208   0.00071  -0.00137   1.61670
   D24       -1.50730   0.00001  -0.00187   0.00053  -0.00134  -1.50864
   D25       -3.08162   0.00001   0.00012   0.00029   0.00041  -3.08121
   D26        0.04261   0.00000  -0.00011   0.00048   0.00037   0.04297
   D27       -3.13895   0.00000  -0.00024  -0.00013  -0.00037  -3.13932
   D28        0.01881   0.00000  -0.00002  -0.00031  -0.00033   0.01848
   D29       -0.19119   0.00000   0.00064  -0.00120  -0.00057  -0.19176
   D30       -0.15967  -0.00001   0.00054  -0.00102  -0.00048  -0.16015
   D31        2.04139   0.00001   0.00074  -0.00122  -0.00048   2.04090
   D32       -1.03972   0.00000   0.00014  -0.00005   0.00009  -1.03963
   D33        1.08140   0.00000   0.00015  -0.00012   0.00003   1.08143
   D34        3.10805   0.00000   0.00014  -0.00012   0.00002   3.10808
   D35       -3.13051   0.00000   0.00010   0.00000   0.00010  -3.13041
   D36       -1.00940   0.00000   0.00010  -0.00006   0.00004  -1.00936
   D37        1.01726   0.00000   0.00010  -0.00006   0.00003   1.01729
   D38        1.06765   0.00000   0.00013  -0.00003   0.00009   1.06775
   D39       -3.09442   0.00000   0.00013  -0.00010   0.00003  -3.09438
   D40       -1.06776   0.00000   0.00013  -0.00010   0.00003  -1.06773
   D41       -0.11199   0.00000  -0.00121   0.00204   0.00083  -0.11117
   D42        3.00926  -0.00001  -0.00131   0.00166   0.00034   3.00960
   D43       -2.23080   0.00000  -0.00122   0.00210   0.00087  -2.22993
   D44        0.89044  -0.00001  -0.00132   0.00171   0.00039   0.89084
   D45        2.01929   0.00000  -0.00123   0.00209   0.00085   2.02015
   D46       -1.14264  -0.00001  -0.00133   0.00170   0.00037  -1.14227
   D47        3.11836   0.00000  -0.00001  -0.00017  -0.00017   3.11818
   D48        0.00466  -0.00001  -0.00015  -0.00052  -0.00066   0.00400
   D49       -0.00558   0.00000   0.00008   0.00016   0.00024  -0.00533
   D50       -3.11927   0.00000  -0.00006  -0.00018  -0.00025  -3.11952
   D51       -3.11901   0.00000  -0.00003   0.00017   0.00014  -3.11887
   D52        0.00217   0.00000  -0.00021   0.00023   0.00002   0.00220
   D53        0.00700   0.00000  -0.00010  -0.00012  -0.00023   0.00678
   D54        3.12819  -0.00001  -0.00028  -0.00006  -0.00035   3.12784
   D55        0.00214   0.00000  -0.00003  -0.00015  -0.00017   0.00197
   D56       -2.94452  -0.00002  -0.00061  -0.00031  -0.00092  -2.94544
   D57        3.11869   0.00001   0.00010   0.00017   0.00027   3.11896
   D58        0.17202  -0.00001  -0.00048   0.00000  -0.00047   0.17155
   D59       -0.00599   0.00000   0.00009   0.00004   0.00013  -0.00586
   D60        3.11218  -0.00001   0.00004   0.00000   0.00005   3.11223
   D61       -3.12711   0.00000   0.00027  -0.00002   0.00025  -3.12686
   D62       -0.00893  -0.00001   0.00022  -0.00006   0.00017  -0.00877
   D63        0.00239   0.00000  -0.00004   0.00006   0.00003   0.00241
   D64        2.93167  -0.00001   0.00048   0.00016   0.00065   2.93232
   D65       -3.11566   0.00001   0.00001   0.00010   0.00011  -3.11555
   D66       -0.18637   0.00000   0.00053   0.00020   0.00073  -0.18564
   D67       -1.95182   0.00002   0.00070  -0.00080  -0.00010  -1.95192
   D68        1.17313  -0.00001   0.00036  -0.00016   0.00020   1.17334
   D69        2.82602  -0.00001   0.00070  -0.00048   0.00022   2.82623
   D70       -0.42437   0.00000   0.00020  -0.00074  -0.00053  -0.42490
   D71        1.43124   0.00001   0.00006  -0.00094  -0.00089   1.43035
   D72       -1.72700  -0.00001  -0.00028  -0.00031  -0.00059  -1.72758
   D73       -0.07411  -0.00001   0.00006  -0.00063  -0.00057  -0.07469
   D74        2.95868   0.00000  -0.00044  -0.00088  -0.00132   2.95736
   D75       -1.06068   0.00000  -0.00014   0.00003  -0.00010  -1.06078
   D76        3.09509   0.00000  -0.00007   0.00002  -0.00005   3.09504
   D77        1.07232   0.00000  -0.00007   0.00002  -0.00005   1.07228
   D78        1.04834   0.00000  -0.00014   0.00003  -0.00011   1.04823
   D79       -1.07907   0.00000  -0.00008   0.00002  -0.00006  -1.07913
   D80       -3.10184   0.00000  -0.00007   0.00002  -0.00005  -3.10189
   D81        3.13788   0.00000  -0.00017   0.00004  -0.00013   3.13775
   D82        1.01046   0.00000  -0.00011   0.00003  -0.00008   1.01038
   D83       -1.01231   0.00000  -0.00010   0.00003  -0.00007  -1.01238
   D84        0.11535  -0.00001  -0.00167   0.00067  -0.00100   0.11435
   D85       -3.02356  -0.00001  -0.00143   0.00069  -0.00074  -3.02430
   D86        2.24015  -0.00001  -0.00173   0.00068  -0.00105   2.23910
   D87       -0.89877  -0.00001  -0.00149   0.00070  -0.00078  -0.89955
   D88       -2.01297  -0.00001  -0.00173   0.00069  -0.00104  -2.01401
   D89        1.13130  -0.00001  -0.00148   0.00071  -0.00078   1.13053
   D90       -3.13743   0.00000   0.00031  -0.00009   0.00022  -3.13721
   D91       -0.01155   0.00000   0.00038  -0.00003   0.00035  -0.01120
   D92        0.00184  -0.00001   0.00009  -0.00011  -0.00001   0.00183
   D93        3.12771   0.00000   0.00017  -0.00004   0.00012   3.12784
   D94        3.13605   0.00001  -0.00011   0.00015   0.00004   3.13609
   D95        0.01425   0.00000  -0.00039   0.00004  -0.00035   0.01390
   D96       -0.00350   0.00001   0.00008   0.00016   0.00024  -0.00326
   D97       -3.12530   0.00000  -0.00021   0.00006  -0.00015  -3.12545
   D98        0.00051   0.00000  -0.00024   0.00001  -0.00023   0.00028
   D99        3.06219   0.00000  -0.00073   0.00022  -0.00051   3.06168
   D100      -3.12674  -0.00001  -0.00030  -0.00005  -0.00035  -3.12709
   D101      -0.06506   0.00000  -0.00080   0.00017  -0.00063  -0.06569
   D102       0.00401  -0.00002  -0.00023  -0.00017  -0.00040   0.00361
   D103      -3.11251  -0.00001  -0.00016  -0.00011  -0.00027  -3.11278
   D104       3.12576   0.00000   0.00005  -0.00006  -0.00001   3.12576
   D105       0.00925   0.00001   0.00013  -0.00001   0.00012   0.00937
   D106      -0.00276   0.00001   0.00028   0.00010   0.00038  -0.00238
   D107      -3.05737   0.00000   0.00081  -0.00015   0.00066  -3.05671
   D108       3.11386   0.00000   0.00021   0.00004   0.00025   3.11411
   D109       0.05925  -0.00001   0.00073  -0.00020   0.00053   0.05978
   D110       0.32352  -0.00002  -0.00018  -0.00101  -0.00119   0.32232
   D111       1.92691  -0.00003  -0.00018  -0.00097  -0.00115   1.92576
   D112      -2.92034   0.00000   0.00023  -0.00064  -0.00041  -2.92075
   D113      -1.31445   0.00001   0.00037  -0.00115  -0.00078  -1.31524
   D114      -2.91757  -0.00001  -0.00079  -0.00073  -0.00153  -2.91909
   D115      -1.31417  -0.00002  -0.00079  -0.00069  -0.00148  -1.31565
   D116       0.12176   0.00001  -0.00038  -0.00036  -0.00074   0.12102
   D117       1.72765   0.00002  -0.00024  -0.00087  -0.00111   1.72654
   D118       0.16452   0.00000  -0.00062   0.00100   0.00038   0.16490
   D119      -2.11464   0.00001  -0.00077   0.00121   0.00045  -2.11420
   D120       0.01591   0.00001   0.00011   0.00075   0.00086   0.01677
   D121      -1.61908   0.00002   0.00007   0.00069   0.00076  -1.61832
   D122      -3.01988   0.00000  -0.00029   0.00031   0.00003  -3.01985
   D123       1.67071  -0.00002  -0.00030   0.00096   0.00066   1.67138
   D124      -2.10298  -0.00001  -0.00024   0.00084   0.00060  -2.10238
   D125       2.54521   0.00000  -0.00028   0.00078   0.00050   2.54571
   D126       1.14441  -0.00003  -0.00063   0.00040  -0.00023   1.14419
   D127      -0.44818  -0.00004  -0.00064   0.00105   0.00041  -0.44778
   D128       0.88030   0.00000  -0.00044  -0.00016  -0.00060   0.87970
   D129      -2.27913   0.00000  -0.00043  -0.00002  -0.00046  -2.27959
   D130       0.09939   0.00001   0.00026   0.00016   0.00042   0.09982
   D131      -3.09583   0.00000   0.00026  -0.00002   0.00024  -3.09559
   D132      -3.02498   0.00001   0.00025   0.00004   0.00029  -3.02469
   D133       0.06298   0.00000   0.00025  -0.00015   0.00010   0.06309
   D134      -1.12139   0.00000   0.00010   0.00012   0.00021  -1.12117
   D135       0.92081   0.00000   0.00008   0.00011   0.00019   0.92100
   D136       3.05033   0.00000   0.00011   0.00014   0.00025   3.05058
   D137       2.00324   0.00000   0.00010   0.00024   0.00035   2.00358
   D138      -2.23775   0.00000   0.00009   0.00024   0.00033  -2.23742
   D139      -0.10823   0.00000   0.00012   0.00026   0.00038  -0.10785
   D140       3.05145  -0.00001   0.00033  -0.00020   0.00013   3.05158
   D141       1.22810   0.00002   0.00027   0.00001   0.00029   1.22839
   D142      -1.48358   0.00004  -0.00003  -0.00007  -0.00010  -1.48367
   D143      -0.18516  -0.00003   0.00015  -0.00004   0.00011  -0.18506
   D144      -0.10064   0.00002  -0.00020   0.00110   0.00090  -0.09973
   D145      -1.58211   0.00000  -0.00023  -0.00065  -0.00088  -1.58298
   D146       0.43587  -0.00001  -0.00013  -0.00066  -0.00079   0.43508
   D147       2.51730   0.00000  -0.00025  -0.00057  -0.00082   2.51649
   D148       1.61313   0.00001  -0.00023  -0.00046  -0.00069   1.61244
   D149      -2.65208   0.00000  -0.00013  -0.00048  -0.00061  -2.65268
   D150      -0.57064   0.00001  -0.00025  -0.00038  -0.00063  -0.57127
   D151       0.69962  -0.00002   0.00042  -0.00020   0.00023   0.69985
   D152      -2.51016  -0.00002   0.00053  -0.00036   0.00017  -2.50999
   D153      -1.37399  -0.00001   0.00034  -0.00023   0.00012  -1.37388
   D154       1.69941  -0.00001   0.00045  -0.00039   0.00006   1.69947
   D155       2.86081  -0.00001   0.00047  -0.00023   0.00024   2.86104
   D156      -0.34897  -0.00001   0.00057  -0.00039   0.00018  -0.34880
   D157       0.86731   0.00002  -0.00047  -0.00001  -0.00048   0.86684
   D158      -2.20074   0.00002  -0.00058   0.00016  -0.00042  -2.20115
   D159       0.00069   0.00001   0.00030  -0.00005   0.00025   0.00094
   D160      -2.93973   0.00003   0.00003   0.00013   0.00016  -2.93957
   D161       3.07230   0.00000   0.00041  -0.00021   0.00020   3.07250
   D162       0.13188   0.00002   0.00014  -0.00003   0.00011   0.13199
   D163      -2.64472   0.00000   0.00039   0.00053   0.00092  -2.64380
   D164       0.55763   0.00003   0.00052  -0.00027   0.00025   0.55788
   D165      -1.12723   0.00002   0.00030   0.00015   0.00045  -1.12677
   D166       2.13482   0.00001   0.00078   0.00040   0.00118   2.13600
   D167      -2.90433  -0.00001  -0.00030  -0.00084  -0.00114  -2.90546
   D168      -0.83361  -0.00002  -0.00031  -0.00086  -0.00117  -0.83478
   D169       1.28232   0.00000  -0.00024  -0.00078  -0.00103   1.28129
   D170       0.43673   0.00000  -0.00057  -0.00066  -0.00122   0.43550
   D171       2.50744   0.00000  -0.00057  -0.00068  -0.00126   2.50619
   D172      -1.65981   0.00002  -0.00051  -0.00060  -0.00111  -1.66092
   D173       3.12445   0.00002  -0.00056   0.00124   0.00068   3.12513
   D174      -1.33632  -0.00001  -0.00051   0.00105   0.00053  -1.33579
   D175       1.37909  -0.00003  -0.00019   0.00105   0.00086   1.37995
   D176       0.06602   0.00005  -0.00039   0.00111   0.00072   0.06674
   D177       1.08303   0.00001  -0.00093   0.00013  -0.00079   1.08224
   D178       3.12649  -0.00001  -0.00081  -0.00003  -0.00085   3.12564
   D179      -1.03017  -0.00001  -0.00077  -0.00012  -0.00089  -1.03106
   D180      -0.91476   0.00002  -0.00090   0.00018  -0.00071  -0.91547
   D181       1.12870   0.00000  -0.00078   0.00002  -0.00077   1.12794
   D182      -3.02796  -0.00001  -0.00074  -0.00007  -0.00081  -3.02877
   D183      -3.02457   0.00001  -0.00090   0.00008  -0.00082  -3.02539
   D184      -0.98111  -0.00001  -0.00079  -0.00008  -0.00087  -0.98198
   D185       1.14541  -0.00001  -0.00074  -0.00017  -0.00091   1.14450
   D186      -3.05902  -0.00001  -0.00130  -0.00040  -0.00170  -3.06072
   D187      -0.97382  -0.00001  -0.00130  -0.00043  -0.00173  -0.97555
   D188       1.12773   0.00000  -0.00145  -0.00037  -0.00182   1.12592
   D189      -1.05140   0.00000  -0.00127  -0.00040  -0.00166  -1.05306
   D190       1.03381   0.00000  -0.00127  -0.00043  -0.00170   1.03211
   D191       3.13536   0.00000  -0.00142  -0.00036  -0.00179   3.13358
   D192       1.04331   0.00001  -0.00134  -0.00031  -0.00165   1.04166
   D193       3.12851   0.00000  -0.00135  -0.00034  -0.00169   3.12683
   D194      -1.05312   0.00001  -0.00150  -0.00028  -0.00178  -1.05489
   D195      -2.63577   0.00001   0.00074   0.00017   0.00090  -2.63487
   D196       0.53453  -0.00001   0.00076  -0.00002   0.00074   0.53528
   D197       1.49778   0.00000   0.00100   0.00001   0.00101   1.49879
   D198      -1.61510  -0.00002   0.00102  -0.00017   0.00085  -1.61425
   D199      -0.47736   0.00002   0.00076   0.00014   0.00090  -0.47647
   D200       2.69294   0.00000   0.00078  -0.00005   0.00074   2.69368
   D201      -3.02363   0.00001   0.00015  -0.00160  -0.00145  -3.02508
   D202       0.08859   0.00003   0.00013  -0.00141  -0.00128   0.08731
   D203       0.01842   0.00001   0.00049  -0.00023   0.00026   0.01868
   D204       2.97344   0.00002   0.00055   0.00037   0.00092   2.97436
   D205      -3.09393  -0.00001   0.00051  -0.00042   0.00009  -3.09384
   D206      -0.13891   0.00000   0.00056   0.00019   0.00075  -0.13817
         Item               Value     Threshold  Converged?
 Maximum Force            0.000128     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.012619     0.001800     NO 
 RMS     Displacement     0.002884     0.001200     NO 
 Predicted change in Energy=-7.149310D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.601075   -1.249594    0.946281
      2          6           0        6.121614   -0.081085    0.082699
      3          6           0        5.186654    1.146184    0.098155
      4          6           0        3.853272    0.902291   -0.605956
      5          8           0        3.725067    0.074235   -1.553902
      6          8           0        2.824916    1.648005   -0.157487
      7          6           0        2.490426   -4.959139   -1.560956
      8          6           0        1.243490   -4.946514   -2.470377
      9          6           0        0.384523   -3.728925   -2.257107
     10          6           0        0.444243   -2.697151   -1.334510
     11          7           0       -0.717727   -3.417685   -3.073598
     12          6           0       -1.272496   -2.238474   -2.642364
     13          7           0       -0.588100   -1.779365   -1.586124
     14          6           0       -4.535058   -3.390194    2.510514
     15          6           0       -4.873549   -1.897000    2.702870
     16          6           0       -3.944065   -0.984297    1.947705
     17          6           0       -2.930808   -1.227912    1.033374
     18          7           0       -3.973884    0.414146    2.081598
     19          6           0       -3.004806    0.959839    1.272675
     20          7           0       -2.357743   -0.014647    0.623375
     21          1           0        4.629978   -1.601295    0.574137
     22          1           0        5.485820   -0.945229    1.997501
     23          1           0        6.297155   -2.097878    0.921053
     24          1           0        7.115220    0.225545    0.439615
     25          1           0        6.235717   -0.420148   -0.954076
     26          1           0        4.983284    1.482536    1.122785
     27          1           0        5.672399    1.988390   -0.418782
     28          1           0        3.119279   -4.079673   -1.741897
     29          1           0        3.091353   -5.854116   -1.756500
     30          1           0        2.208382   -4.969506   -0.500809
     31          1           0        1.564909   -4.985415   -3.522085
     32          1           0        0.651243   -5.856654   -2.290587
     33          1           0        1.148054   -2.530369   -0.536868
     34          1           0       -1.036275   -3.965919   -3.862611
     35          1           0       -2.115536   -1.748502   -3.101381
     36          1           0       -4.610385   -3.682407    1.455848
     37          1           0       -3.519713   -3.614485    2.858737
     38          1           0       -5.233656   -4.012770    3.080213
     39          1           0       -4.834167   -1.653220    3.775255
     40          1           0       -5.910734   -1.717184    2.381635
     41          1           0       -2.571950   -2.171841    0.659034
     42          1           0       -4.595705    0.932743    2.688883
     43          1           0       -2.780998    2.010718    1.190860
     44          8           0        0.925551    0.969025   -1.500032
     45          1           0        1.417936    0.420487   -2.148358
     46          1           0        1.832453    1.367929   -0.782331
     47          6           0       -2.760636    1.964517   -2.350783
     48          8           0       -2.096464    0.897750   -2.169974
     49          7           0       -2.182341    3.198881   -2.289691
     50          6           0       -0.740771    3.404487   -2.134054
     51          6           0       -0.269164    3.512008   -0.677250
     52          8           0       -0.758790    2.757222    0.228333
     53          7           0        0.737224    4.385628   -0.450830
     54          1           0       -0.206316    2.522590   -2.515383
     55          1           0       -0.444738    4.286072   -2.713492
     56          1           0       -2.774757    4.013134   -2.402966
     57          1           0        1.108468    4.903976   -1.239471
     58          6           0        1.489100    4.453023    0.817535
     59          1           0        2.068446    5.380479    0.834406
     60          1           0        0.788437    4.462307    1.658599
     61          1           0        2.163393    3.591125    0.891507
     62          6           0       -4.242324    1.910895   -2.669318
     63          1           0       -4.381382    1.416499   -3.637862
     64          1           0       -4.750103    1.301310   -1.914965
     65          1           0       -4.711979    2.898805   -2.711761
     66         30           0       -0.676077    0.098972   -0.663710
     67          6           0        1.858892   -0.344723    4.502030
     68          1           0        2.097911    0.719352    4.657083
     69          1           0        2.674993   -0.896973    4.986544
     70          6           0        1.885824   -0.698187    2.996828
     71          1           0        2.894295   -0.533758    2.589021
     72          1           0        1.662841   -1.761634    2.855624
     73          8           0        0.490023   -0.486179    1.028129
     74          6           0        0.934049    0.069322    2.087902
     75          7           0        0.602919    1.343574    2.406865
     76          1           0        0.997412    1.780003    3.228720
     77          1           0        0.085572    1.922344    1.736593
     78          6           0        0.526588   -0.698183    5.198144
     79          1           0        0.322001   -1.773837    5.118703
     80          1           0        0.562772   -0.442836    6.264288
     81          1           0       -0.320321   -0.161193    4.750917
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0932777      0.0765087      0.0696516
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.1310488364 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33009 LenP2D=  118742.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000645    0.000175    0.000091 Ang=  -0.08 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98562423     A.U. after    8 cycles
            NFock=  8  Conv=0.61D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33009 LenP2D=  118742.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000899    0.000030548    0.000003701
      3        6          -0.000020166   -0.000017042    0.000004758
      4        6          -0.000036557   -0.000059365    0.000046676
      5        8          -0.000015815    0.000016722   -0.000052974
      6        8           0.000109462    0.000024534    0.000034607
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000007653   -0.000000076   -0.000001784
      9        6          -0.000009267    0.000013056   -0.000006854
     10        6          -0.000023697   -0.000030375   -0.000005948
     11        7          -0.000002605    0.000002112    0.000014385
     12        6          -0.000003891   -0.000011856   -0.000034609
     13        7           0.000079636    0.000005622    0.000041196
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006714    0.000001618   -0.000009873
     16        6          -0.000003933   -0.000036392    0.000041519
     17        6          -0.000004953   -0.000022209   -0.000030462
     18        7           0.000002821    0.000044792    0.000001831
     19        6           0.000027667   -0.000029280   -0.000004452
     20        7          -0.000053382    0.000025575   -0.000000130
     21        1          -0.000001663    0.000007272    0.000001566
     22        1           0.000001466    0.000004814    0.000002774
     23        1           0.000005458    0.000004182    0.000001471
     24        1           0.000002504   -0.000002075    0.000003781
     25        1          -0.000002079   -0.000005273    0.000001580
     26        1           0.000010923    0.000000447   -0.000000606
     27        1           0.000009083    0.000010252   -0.000013541
     28        1           0.000003210   -0.000004906   -0.000003975
     29        1          -0.000002516   -0.000004157   -0.000002712
     30        1          -0.000001709   -0.000000635   -0.000000926
     31        1           0.000009588   -0.000003503    0.000004347
     32        1          -0.000002277   -0.000002614   -0.000003152
     33        1           0.000004269    0.000002780   -0.000005236
     34        1           0.000001575   -0.000003732   -0.000002952
     35        1          -0.000005438    0.000000929    0.000010226
     36        1          -0.000002446    0.000002167   -0.000001350
     37        1          -0.000002918   -0.000002893   -0.000001313
     38        1          -0.000004188    0.000000137   -0.000001227
     39        1          -0.000004928   -0.000005739    0.000001347
     40        1          -0.000001569    0.000005327   -0.000006650
     41        1          -0.000004946    0.000005148    0.000006292
     42        1           0.000003465    0.000000212    0.000000863
     43        1          -0.000012484   -0.000003339   -0.000001638
     44        8          -0.000003179   -0.000027517   -0.000020019
     45        1           0.000087227    0.000013925    0.000062413
     46        1          -0.000151959    0.000027374   -0.000113474
     47        6          -0.000013244    0.000023212   -0.000020038
     48        8          -0.000005821   -0.000049458    0.000051340
     49        7           0.000010051   -0.000016998   -0.000022745
     50        6          -0.000029016    0.000013368    0.000031619
     51        6           0.000065440   -0.000108650   -0.000013089
     52        8          -0.000050701   -0.000039164    0.000095515
     53        7          -0.000013178    0.000070832   -0.000008140
     54        1           0.000012592    0.000008846   -0.000018015
     55        1           0.000007792    0.000007561   -0.000018580
     56        1          -0.000000269    0.000002429    0.000016824
     57        1          -0.000009976   -0.000001423   -0.000004301
     58        6           0.000020618   -0.000043809    0.000011368
     59        1          -0.000015835    0.000001445   -0.000004444
     60        1          -0.000004000    0.000013821    0.000005643
     61        1          -0.000010438    0.000013411    0.000002205
     62        6          -0.000004379    0.000003409    0.000004149
     63        1           0.000003451    0.000000030    0.000001238
     64        1           0.000002481    0.000001930    0.000000892
     65        1           0.000001858   -0.000000468    0.000000717
     66       30           0.000060035    0.000126215   -0.000104328
     67        6           0.000013845   -0.000035222   -0.000004178
     68        1          -0.000006647    0.000021775    0.000002971
     69        1           0.000003391    0.000003533   -0.000000859
     70        6           0.000065430    0.000065776   -0.000032856
     71        1          -0.000037678   -0.000041048    0.000021181
     72        1          -0.000020974   -0.000021569    0.000024682
     73        8           0.000001526    0.000000662    0.000026622
     74        6          -0.000031429    0.000048239   -0.000044895
     75        7          -0.000004325   -0.000083345   -0.000025218
     76        1           0.000008165    0.000005030    0.000005802
     77        1           0.000007549    0.000039409    0.000036509
     78        6          -0.000021583    0.000040295   -0.000005443
     79        1           0.000009234   -0.000015006   -0.000000028
     80        1          -0.000008357   -0.000008145    0.000004432
     81        1           0.000001595   -0.000011960    0.000021760
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000151959 RMS     0.000029823

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000105077 RMS     0.000016185
 Search for a local minimum.
 Step number  48 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48
 DE= -2.56D-07 DEPred=-7.15D-07 R= 3.59D-01
 Trust test= 3.59D-01 RLast= 1.24D-02 DXMaxT set to 1.26D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00080   0.00149   0.00163   0.00217   0.00230
     Eigenvalues ---    0.00230   0.00233   0.00251   0.00287   0.00361
     Eigenvalues ---    0.00392   0.00414   0.00441   0.00541   0.00556
     Eigenvalues ---    0.00586   0.00831   0.00986   0.01021   0.01093
     Eigenvalues ---    0.01169   0.01339   0.01361   0.01445   0.01513
     Eigenvalues ---    0.01630   0.01705   0.01756   0.01821   0.01829
     Eigenvalues ---    0.01917   0.01959   0.02013   0.02140   0.02182
     Eigenvalues ---    0.02229   0.02241   0.02312   0.02380   0.02583
     Eigenvalues ---    0.02665   0.02911   0.03156   0.03337   0.03400
     Eigenvalues ---    0.03495   0.03505   0.03601   0.03873   0.04018
     Eigenvalues ---    0.04074   0.04154   0.04250   0.04483   0.04730
     Eigenvalues ---    0.04813   0.05128   0.05172   0.05289   0.05384
     Eigenvalues ---    0.05397   0.05409   0.05422   0.05448   0.05485
     Eigenvalues ---    0.05498   0.05519   0.05532   0.05655   0.05719
     Eigenvalues ---    0.06179   0.06540   0.06804   0.06908   0.07221
     Eigenvalues ---    0.07397   0.07495   0.07578   0.07762   0.08331
     Eigenvalues ---    0.08405   0.08570   0.08598   0.09095   0.09350
     Eigenvalues ---    0.09387   0.09425   0.09539   0.09679   0.09820
     Eigenvalues ---    0.10150   0.10290   0.10653   0.10994   0.12188
     Eigenvalues ---    0.12546   0.12559   0.12876   0.12900   0.13159
     Eigenvalues ---    0.13291   0.13762   0.13981   0.14524   0.15043
     Eigenvalues ---    0.15610   0.15782   0.15842   0.15898   0.15959
     Eigenvalues ---    0.15976   0.15990   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15998   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16004   0.16005   0.16011   0.16017   0.16028
     Eigenvalues ---    0.16050   0.16062   0.16080   0.16102   0.16173
     Eigenvalues ---    0.16196   0.16239   0.16604   0.17358   0.18558
     Eigenvalues ---    0.20142   0.20905   0.21197   0.21747   0.21873
     Eigenvalues ---    0.22034   0.22208   0.22494   0.22600   0.22896
     Eigenvalues ---    0.22997   0.23164   0.23508   0.23628   0.24135
     Eigenvalues ---    0.24684   0.24890   0.25002   0.25378   0.25919
     Eigenvalues ---    0.26930   0.27867   0.27953   0.28117   0.28235
     Eigenvalues ---    0.28342   0.28651   0.29256   0.29665   0.30538
     Eigenvalues ---    0.30829   0.31665   0.31880   0.32192   0.33586
     Eigenvalues ---    0.33628   0.33633   0.33671   0.33713   0.33756
     Eigenvalues ---    0.33773   0.33781   0.33866   0.33986   0.34012
     Eigenvalues ---    0.34035   0.34042   0.34053   0.34069   0.34102
     Eigenvalues ---    0.34111   0.34151   0.34170   0.34205   0.34283
     Eigenvalues ---    0.34287   0.34301   0.34319   0.34362   0.34730
     Eigenvalues ---    0.35295   0.35478   0.36284   0.36305   0.36320
     Eigenvalues ---    0.36348   0.36866   0.37146   0.37240   0.37269
     Eigenvalues ---    0.37337   0.37392   0.38212   0.39276   0.39784
     Eigenvalues ---    0.40187   0.42465   0.42754   0.45164   0.45239
     Eigenvalues ---    0.45474   0.45604   0.45619   0.45642   0.48026
     Eigenvalues ---    0.48362   0.48752   0.49106   0.49214   0.49973
     Eigenvalues ---    0.51968   0.54937   0.55492   0.56224   0.56924
     Eigenvalues ---    0.71687   0.73114   0.74991   0.793951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-3.53967586D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.81978   -0.41473   -0.62136    0.03495    0.18136
 Iteration  1 RMS(Cart)=  0.00537575 RMS(Int)=  0.00000382
 Iteration  2 RMS(Cart)=  0.00000986 RMS(Int)=  0.00000038
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000038
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00003   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00002   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749  -0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91664   0.00001  -0.00003   0.00001  -0.00002   2.91662
    R2        2.07459   0.00000   0.00006  -0.00002   0.00004   2.07462
    R3        2.07955   0.00000  -0.00001   0.00000  -0.00001   2.07954
    R4        2.07418  -0.00001   0.00001  -0.00001   0.00000   2.07418
    R5        2.91568   0.00000   0.00009  -0.00001   0.00009   2.91577
    R6        2.07755   0.00000  -0.00001  -0.00001  -0.00002   2.07753
    R7        2.07258   0.00000  -0.00001   0.00001   0.00000   2.07258
    R8        2.88650   0.00001  -0.00001  -0.00001  -0.00002   2.88648
    R9        2.07385   0.00000  -0.00002   0.00001  -0.00001   2.07383
   R10        2.08083   0.00000  -0.00001   0.00000  -0.00001   2.08082
   R11        2.39087  -0.00003  -0.00012  -0.00009  -0.00021   2.39065
   R12        2.54569   0.00003   0.00010   0.00011   0.00021   2.54589
   R13        4.54954   0.00005   0.00531   0.00356   0.00887   4.55841
   R14        2.27856  -0.00011  -0.00235  -0.00057  -0.00291   2.27564
   R15        2.91658   0.00000  -0.00005   0.00002  -0.00004   2.91655
   R16        2.07152  -0.00001   0.00001   0.00000   0.00001   2.07153
   R17        2.07038   0.00000   0.00001   0.00000   0.00001   2.07039
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84454   0.00000  -0.00004   0.00002  -0.00003   2.84452
   R20        2.07948   0.00000   0.00001   0.00000   0.00001   2.07950
   R21        2.07993   0.00000   0.00001   0.00000   0.00000   2.07994
   R22        2.61801  -0.00001  -0.00004   0.00000  -0.00004   2.61797
   R23        2.65806   0.00000  -0.00003   0.00001  -0.00003   2.65803
   R24        2.65328   0.00002   0.00005   0.00002   0.00007   2.65335
   R25        2.03477   0.00000  -0.00001  -0.00001  -0.00002   2.03475
   R26        2.59400   0.00001   0.00001   0.00003   0.00004   2.59405
   R27        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   R28        2.53168  -0.00002  -0.00002  -0.00002  -0.00005   2.53164
   R29        2.03660   0.00000   0.00002   0.00000   0.00001   2.03661
   R30        3.95795   0.00002   0.00030   0.00035   0.00065   3.95860
   R31        2.91607   0.00000   0.00003  -0.00001   0.00002   2.91608
   R32        2.07301   0.00000   0.00001   0.00000   0.00000   2.07301
   R33        2.07224   0.00000   0.00001   0.00000   0.00002   2.07226
   R34        2.07026   0.00000   0.00000   0.00000   0.00000   2.07026
   R35        2.84543   0.00002   0.00000  -0.00001   0.00000   2.84542
   R36        2.07955   0.00000   0.00001   0.00000   0.00001   2.07956
   R37        2.07980   0.00000  -0.00001   0.00000  -0.00001   2.07979
   R38        2.61987   0.00000  -0.00002  -0.00001  -0.00003   2.61985
   R39        2.65536   0.00003   0.00003   0.00003   0.00006   2.65542
   R40        2.65136   0.00003  -0.00008  -0.00001  -0.00008   2.65127
   R41        2.03522   0.00000   0.00001   0.00000   0.00001   2.03523
   R42        2.59880  -0.00002   0.00003   0.00000   0.00003   2.59883
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52821  -0.00001   0.00004  -0.00002   0.00002   2.52823
   R45        2.03629   0.00000  -0.00002   0.00000  -0.00001   2.03628
   R46        4.00760  -0.00002   0.00024  -0.00011   0.00013   4.00773
   R47        1.85508   0.00000  -0.00005  -0.00003  -0.00008   1.85500
   R48        2.31188   0.00009   0.00242   0.00113   0.00355   2.31543
   R49        3.78966   0.00000  -0.00031   0.00007  -0.00024   3.78942
   R50        2.39914   0.00002  -0.00005  -0.00001  -0.00006   2.39907
   R51        2.57850  -0.00001   0.00012   0.00002   0.00015   2.57865
   R52        2.86575   0.00000   0.00001   0.00002   0.00002   2.86577
   R53        4.19348   0.00001   0.00073   0.00090   0.00163   4.19511
   R54        2.76741   0.00000  -0.00006   0.00003  -0.00004   2.76738
   R55        1.91488   0.00000   0.00000   0.00000   0.00000   1.91487
   R56        2.90075  -0.00001   0.00002  -0.00005  -0.00003   2.90071
   R57        2.07766  -0.00002   0.00000   0.00001   0.00001   2.07767
   R58        2.07059   0.00000   0.00003   0.00000   0.00003   2.07062
   R59        2.41228  -0.00005  -0.00004   0.00002  -0.00002   2.41226
   R60        2.55448   0.00006   0.00008   0.00002   0.00010   2.55458
   R61        5.30097  -0.00010   0.00079  -0.00359  -0.00280   5.29817
   R62        1.91643   0.00000  -0.00001   0.00000  -0.00001   1.91642
   R63        2.78926  -0.00001  -0.00010   0.00001  -0.00009   2.78917
   R64        2.06673   0.00001   0.00002   0.00000   0.00002   2.06674
   R65        2.06871  -0.00001   0.00002   0.00000   0.00002   2.06873
   R66        2.07269   0.00000  -0.00001  -0.00001  -0.00002   2.07267
   R67        2.07168   0.00000   0.00000   0.00001   0.00001   2.07169
   R68        2.06878   0.00000   0.00001  -0.00001   0.00000   2.06878
   R69        2.06866   0.00000   0.00000   0.00000   0.00000   2.06867
   R70        4.03735  -0.00001  -0.00031  -0.00030  -0.00061   4.03674
   R71        2.08164   0.00002   0.00016  -0.00001   0.00015   2.08179
   R72        2.07505   0.00000   0.00006  -0.00002   0.00004   2.07509
   R73        2.92224  -0.00002   0.00022  -0.00007   0.00015   2.92239
   R74        2.91811  -0.00003   0.00008  -0.00007   0.00002   2.91812
   R75        2.07901   0.00003   0.00002   0.00001   0.00004   2.07904
   R76        2.07059   0.00002  -0.00001   0.00001   0.00000   2.07059
   R77        2.87902  -0.00001   0.00003  -0.00004  -0.00001   2.87902
   R78        2.41180   0.00001  -0.00006   0.00002  -0.00004   2.41176
   R79        2.55994  -0.00004   0.00002  -0.00004  -0.00001   2.55992
   R80        1.90997  -0.00001   0.00009  -0.00003   0.00007   1.91004
   R81        1.93813   0.00005   0.00020   0.00000   0.00020   1.93833
   R82        2.07457   0.00002   0.00012  -0.00001   0.00011   2.07469
   R83        2.07283   0.00000   0.00011  -0.00003   0.00008   2.07290
   R84        2.07494   0.00000   0.00005  -0.00001   0.00004   2.07497
    A1        1.92965  -0.00001   0.00004  -0.00005  -0.00001   1.92964
    A2        1.93951   0.00000   0.00000  -0.00001  -0.00001   1.93950
    A3        1.93732   0.00000   0.00002   0.00001   0.00003   1.93735
    A4        1.89629   0.00000   0.00002   0.00003   0.00005   1.89634
    A5        1.88135   0.00000  -0.00008   0.00001  -0.00007   1.88128
    A6        1.87773   0.00000   0.00000   0.00002   0.00002   1.87774
    A7        1.97385   0.00000   0.00009   0.00000   0.00009   1.97394
    A8        1.91168   0.00000   0.00000  -0.00005  -0.00005   1.91163
    A9        1.90705   0.00000   0.00005   0.00000   0.00005   1.90710
   A10        1.89923   0.00000   0.00000  -0.00002  -0.00002   1.89920
   A11        1.89486   0.00000  -0.00015   0.00008  -0.00006   1.89479
   A12        1.87454   0.00000   0.00001  -0.00002  -0.00001   1.87453
   A13        1.97942   0.00003  -0.00007   0.00005  -0.00002   1.97941
   A14        1.94490   0.00000   0.00006   0.00003   0.00009   1.94499
   A15        1.91385   0.00000  -0.00025   0.00007  -0.00018   1.91368
   A16        1.89395  -0.00002   0.00015  -0.00006   0.00009   1.89404
   A17        1.86586  -0.00001  -0.00002  -0.00004  -0.00006   1.86580
   A18        1.86048   0.00000   0.00015  -0.00007   0.00008   1.86056
   A19        2.13926   0.00004   0.00005   0.00011   0.00016   2.13942
   A20        2.00924  -0.00003   0.00002  -0.00015  -0.00013   2.00911
   A21        2.13457  -0.00001  -0.00007   0.00003  -0.00004   2.13453
   A22        1.75990   0.00002  -0.00024  -0.00022  -0.00046   1.75944
   A23        1.90417  -0.00001   0.00031   0.00029   0.00059   1.90476
   A24        1.93869   0.00000   0.00001   0.00000   0.00002   1.93871
   A25        1.92267   0.00000   0.00000   0.00002   0.00003   1.92270
   A26        1.94097   0.00000   0.00000  -0.00001  -0.00001   1.94095
   A27        1.88732   0.00000   0.00001  -0.00003  -0.00002   1.88729
   A28        1.89080   0.00000  -0.00001   0.00001  -0.00001   1.89079
   A29        1.88154   0.00000  -0.00001   0.00001   0.00000   1.88154
   A30        1.96510  -0.00002  -0.00017   0.00001  -0.00016   1.96494
   A31        1.90380   0.00001   0.00004  -0.00002   0.00002   1.90382
   A32        1.90892   0.00001   0.00003   0.00002   0.00005   1.90897
   A33        1.90782   0.00000   0.00000  -0.00001  -0.00001   1.90781
   A34        1.91631   0.00001   0.00011   0.00001   0.00012   1.91643
   A35        1.85882   0.00000  -0.00001  -0.00001  -0.00002   1.85880
   A36        2.30794  -0.00001  -0.00015  -0.00002  -0.00017   2.30776
   A37        2.14589   0.00001   0.00010   0.00004   0.00014   2.14603
   A38        1.82922   0.00000   0.00004  -0.00002   0.00003   1.82924
   A39        1.91324   0.00000  -0.00002   0.00002   0.00000   1.91324
   A40        2.26121   0.00001   0.00017  -0.00003   0.00013   2.26134
   A41        2.10842  -0.00001  -0.00013   0.00001  -0.00012   2.10830
   A42        1.90121   0.00000  -0.00003   0.00000  -0.00003   1.90117
   A43        2.18860   0.00000   0.00004   0.00000   0.00004   2.18864
   A44        2.19318   0.00000  -0.00002   0.00001  -0.00001   2.19317
   A45        1.91305   0.00000   0.00003   0.00001   0.00004   1.91309
   A46        2.18083  -0.00001  -0.00006  -0.00003  -0.00010   2.18074
   A47        2.18904   0.00001   0.00003   0.00002   0.00005   2.18909
   A48        1.86804   0.00000  -0.00002  -0.00002  -0.00004   1.86801
   A49        2.13907  -0.00006  -0.00065  -0.00017  -0.00082   2.13825
   A50        2.25634   0.00005   0.00087   0.00014   0.00102   2.25736
   A51        1.94179   0.00000   0.00003  -0.00003   0.00001   1.94180
   A52        1.94061   0.00000  -0.00003   0.00001  -0.00002   1.94058
   A53        1.92325   0.00000   0.00002   0.00000   0.00002   1.92327
   A54        1.89062   0.00000   0.00000   0.00000   0.00000   1.89062
   A55        1.88051   0.00000   0.00000   0.00002   0.00003   1.88054
   A56        1.88501   0.00000  -0.00002  -0.00001  -0.00003   1.88498
   A57        1.96993   0.00002  -0.00001  -0.00004  -0.00006   1.96987
   A58        1.90497   0.00000  -0.00003   0.00002  -0.00002   1.90495
   A59        1.90544  -0.00001   0.00003  -0.00001   0.00003   1.90547
   A60        1.90961  -0.00001  -0.00005   0.00004  -0.00001   1.90960
   A61        1.91380  -0.00001   0.00005  -0.00001   0.00004   1.91384
   A62        1.85664   0.00000   0.00001   0.00001   0.00001   1.85665
   A63        2.31232   0.00003   0.00003  -0.00001   0.00002   2.31234
   A64        2.14405  -0.00003   0.00000   0.00001   0.00001   2.14406
   A65        1.82682  -0.00001  -0.00003   0.00000  -0.00003   1.82679
   A66        1.91696   0.00000   0.00005   0.00001   0.00005   1.91701
   A67        2.24820   0.00001  -0.00006   0.00003  -0.00003   2.24817
   A68        2.11792  -0.00001   0.00001  -0.00003  -0.00002   2.11790
   A69        1.90065   0.00000   0.00000  -0.00002  -0.00002   1.90063
   A70        2.18971   0.00000   0.00003  -0.00001   0.00002   2.18973
   A71        2.19265   0.00000  -0.00003   0.00003   0.00000   2.19265
   A72        1.91480   0.00001  -0.00003   0.00002  -0.00001   1.91479
   A73        2.18707   0.00000   0.00001   0.00000   0.00002   2.18708
   A74        2.18102  -0.00001   0.00001  -0.00002  -0.00001   2.18101
   A75        1.86554  -0.00001   0.00000   0.00000   0.00000   1.86554
   A76        2.15025  -0.00001   0.00011   0.00008   0.00019   2.15044
   A77        2.26405   0.00002  -0.00016  -0.00006  -0.00022   2.26383
   A78        1.76993   0.00003   0.00060   0.00037   0.00097   1.77090
   A79        2.01927   0.00000  -0.00054  -0.00026  -0.00080   2.01846
   A80        2.08157  -0.00003  -0.00016  -0.00041  -0.00057   2.08100
   A81        1.98009  -0.00005  -0.00170  -0.00099  -0.00269   1.97740
   A82        2.13180   0.00001   0.00008  -0.00001   0.00007   2.13187
   A83        2.10755   0.00000   0.00000   0.00004   0.00004   2.10758
   A84        2.04371  -0.00001  -0.00008  -0.00003  -0.00011   2.04360
   A85        2.39496  -0.00003  -0.00072  -0.00054  -0.00126   2.39370
   A86        2.15192   0.00000   0.00012  -0.00003   0.00009   2.15201
   A87        2.06479   0.00000  -0.00011   0.00000  -0.00011   2.06468
   A88        2.06526   0.00000  -0.00003   0.00001  -0.00002   2.06524
   A89        1.99668   0.00001   0.00019   0.00003   0.00022   1.99691
   A90        1.90608   0.00000   0.00004   0.00000   0.00004   1.90612
   A91        1.89939   0.00000  -0.00002   0.00001  -0.00001   1.89938
   A92        1.80905  -0.00001   0.00000  -0.00009  -0.00008   1.80896
   A93        1.94177   0.00000  -0.00017  -0.00003  -0.00020   1.94157
   A94        1.90776   0.00001  -0.00005   0.00007   0.00002   1.90778
   A95        2.11065   0.00001   0.00019   0.00005   0.00024   2.11089
   A96        2.01858  -0.00003  -0.00008   0.00000  -0.00008   2.01850
   A97        2.15180   0.00002  -0.00011  -0.00004  -0.00014   2.15166
   A98        1.90013   0.00002  -0.00046   0.00070   0.00024   1.90037
   A99        2.06305   0.00002   0.00002   0.00000   0.00002   2.06307
   A100       2.15638  -0.00001  -0.00009  -0.00004  -0.00014   2.15624
   A101       2.04703   0.00000   0.00009   0.00000   0.00010   2.04713
   A102       1.89845   0.00001   0.00007  -0.00005   0.00002   1.89847
   A103       1.91194   0.00000   0.00009   0.00007   0.00015   1.91209
   A104       1.91265   0.00000   0.00005   0.00001   0.00006   1.91271
   A105       1.89653  -0.00001  -0.00013  -0.00001  -0.00014   1.89639
   A106       1.91738  -0.00002  -0.00018  -0.00006  -0.00024   1.91714
   A107       1.92658   0.00001   0.00010   0.00004   0.00014   1.92672
   A108       1.90229   0.00000  -0.00006   0.00003  -0.00003   1.90226
   A109       1.90513   0.00000   0.00005  -0.00001   0.00004   1.90517
   A110       1.97732   0.00000   0.00004   0.00000   0.00004   1.97736
   A111       1.87426   0.00000  -0.00002   0.00000  -0.00002   1.87424
   A112       1.89474   0.00000  -0.00002  -0.00001  -0.00003   1.89471
   A113       1.90734   0.00000   0.00000  -0.00001  -0.00001   1.90734
   A114       1.82611  -0.00003  -0.00017  -0.00047  -0.00064   1.82547
   A115       1.74353   0.00004  -0.00005  -0.00055  -0.00060   1.74293
   A116       1.62158  -0.00003   0.00009  -0.00033  -0.00023   1.62135
   A117       1.65108   0.00000  -0.00042  -0.00001  -0.00043   1.65065
   A118       1.49440   0.00002  -0.00018  -0.00011  -0.00029   1.49411
   A119       1.40442   0.00004   0.00016   0.00061   0.00077   1.40519
   A120       1.50829   0.00002  -0.00053   0.00013  -0.00040   1.50789
   A121       1.64282   0.00002   0.00018  -0.00003   0.00015   1.64297
   A122       1.31298  -0.00005   0.00001   0.00036   0.00037   1.31335
   A123       1.58396  -0.00005   0.00071   0.00028   0.00098   1.58494
   A124       1.42616   0.00002   0.00070   0.00055   0.00126   1.42742
   A125       1.59462   0.00001  -0.00030  -0.00019  -0.00049   1.59412
   A126       1.83635   0.00000   0.00010   0.00000   0.00010   1.83645
   A127       1.93267  -0.00001  -0.00018  -0.00001  -0.00019   1.93248
   A128       1.92289   0.00001  -0.00012   0.00004  -0.00008   1.92281
   A129       1.87716   0.00001  -0.00021   0.00004  -0.00017   1.87699
   A130       1.90414   0.00000   0.00003   0.00001   0.00004   1.90418
   A131       1.98395  -0.00002   0.00036  -0.00007   0.00029   1.98423
   A132       1.92049   0.00001  -0.00031   0.00001  -0.00030   1.92019
   A133       1.92169   0.00002   0.00007   0.00003   0.00010   1.92179
   A134       2.04281  -0.00003  -0.00008  -0.00006  -0.00014   2.04267
   A135       1.85859  -0.00003   0.00008  -0.00013  -0.00005   1.85854
   A136       1.85065   0.00003   0.00023   0.00012   0.00035   1.85100
   A137       1.85972   0.00001   0.00003   0.00003   0.00006   1.85978
   A138       2.38654   0.00001   0.00047   0.00057   0.00104   2.38758
   A139       2.08688  -0.00002   0.00022   0.00006   0.00027   2.08715
   A140       2.07843   0.00004  -0.00004   0.00010   0.00006   2.07849
   A141       2.11752  -0.00002  -0.00017  -0.00015  -0.00033   2.11719
   A142       2.09697   0.00001   0.00024   0.00006   0.00030   2.09727
   A143       2.09467  -0.00001   0.00002  -0.00022  -0.00020   2.09448
   A144       2.07673   0.00000  -0.00009   0.00009   0.00000   2.07673
   A145       1.93097   0.00001   0.00013  -0.00001   0.00012   1.93110
   A146       1.93522   0.00000  -0.00011   0.00000  -0.00012   1.93510
   A147       1.94972  -0.00001  -0.00006   0.00001  -0.00005   1.94967
   A148       1.88029   0.00000  -0.00006   0.00000  -0.00006   1.88023
   A149       1.88176  -0.00001   0.00010  -0.00004   0.00006   1.88181
   A150       1.88335   0.00001   0.00000   0.00004   0.00004   1.88339
   A151       2.99950   0.00002   0.00102   0.00030   0.00132   3.00082
   A152       3.23053   0.00001  -0.00001   0.00014   0.00013   3.23066
   A153       3.56964   0.00001  -0.00022  -0.00102  -0.00124   3.56840
   A154       3.27266  -0.00003  -0.00033  -0.00034  -0.00067   3.27200
   A155       3.13778   0.00000  -0.00004   0.00030   0.00025   3.13804
   A156       3.24307   0.00000  -0.00079  -0.00021  -0.00101   3.24206
   A157       3.15793   0.00003   0.00002  -0.00033  -0.00031   3.15763
   A158       3.25113  -0.00003   0.00083   0.00011   0.00095   3.25208
    D1        1.06730   0.00000  -0.00036   0.00007  -0.00029   1.06701
    D2       -3.09434   0.00000  -0.00031   0.00001  -0.00030  -3.09464
    D3       -1.04536   0.00000  -0.00027  -0.00004  -0.00030  -1.04566
    D4       -1.03994   0.00000  -0.00041   0.00007  -0.00034  -1.04028
    D5        1.08161   0.00000  -0.00036   0.00001  -0.00034   1.08127
    D6        3.13059   0.00000  -0.00032  -0.00003  -0.00035   3.13024
    D7       -3.12888   0.00000  -0.00043   0.00006  -0.00037  -3.12925
    D8       -1.00733   0.00000  -0.00037   0.00000  -0.00038  -1.00771
    D9        1.04165   0.00000  -0.00033  -0.00005  -0.00038   1.04127
   D10       -1.19064   0.00000  -0.00062  -0.00055  -0.00117  -1.19181
   D11        0.95267   0.00000  -0.00043  -0.00056  -0.00099   0.95168
   D12        3.00833  -0.00001  -0.00037  -0.00058  -0.00095   3.00738
   D13        2.96400   0.00000  -0.00067  -0.00047  -0.00115   2.96285
   D14       -1.17587   0.00000  -0.00049  -0.00049  -0.00097  -1.17684
   D15        0.87978   0.00000  -0.00043  -0.00050  -0.00093   0.87885
   D16        0.92890   0.00000  -0.00060  -0.00049  -0.00109   0.92781
   D17        3.07222   0.00000  -0.00042  -0.00050  -0.00092   3.07130
   D18       -1.15531   0.00000  -0.00036  -0.00052  -0.00087  -1.15619
   D19       -0.49476   0.00000  -0.00121   0.00098  -0.00023  -0.49500
   D20        2.66308   0.00001  -0.00107   0.00101  -0.00006   2.66302
   D21       -2.66596  -0.00001  -0.00135   0.00095  -0.00040  -2.66636
   D22        0.49189   0.00000  -0.00121   0.00098  -0.00023   0.49166
   D23        1.61670   0.00001  -0.00159   0.00108  -0.00051   1.61619
   D24       -1.50864   0.00002  -0.00144   0.00111  -0.00034  -1.50898
   D25       -3.08121   0.00001   0.00056   0.00052   0.00108  -3.08012
   D26        0.04297   0.00000   0.00041   0.00049   0.00090   0.04387
   D27       -3.13932  -0.00001  -0.00049   0.00004  -0.00045  -3.13977
   D28        0.01848   0.00000  -0.00035   0.00007  -0.00028   0.01820
   D29       -0.19176   0.00000  -0.00045  -0.00137  -0.00182  -0.19358
   D30       -0.16015  -0.00001  -0.00032  -0.00110  -0.00142  -0.16157
   D31        2.04090   0.00000  -0.00033  -0.00127  -0.00160   2.03930
   D32       -1.03963   0.00000   0.00012   0.00001   0.00013  -1.03949
   D33        1.08143   0.00000   0.00004  -0.00001   0.00003   1.08146
   D34        3.10808   0.00000   0.00007  -0.00002   0.00005   3.10813
   D35       -3.13041   0.00000   0.00009   0.00004   0.00013  -3.13028
   D36       -1.00936   0.00000   0.00002   0.00001   0.00003  -1.00933
   D37        1.01729   0.00000   0.00005   0.00000   0.00005   1.01734
   D38        1.06775   0.00000   0.00011   0.00002   0.00012   1.06787
   D39       -3.09438   0.00000   0.00003  -0.00001   0.00002  -3.09436
   D40       -1.06773   0.00000   0.00006  -0.00002   0.00004  -1.06769
   D41       -0.11117  -0.00001  -0.00023   0.00168   0.00146  -0.10971
   D42        3.00960  -0.00001  -0.00066   0.00150   0.00084   3.01044
   D43       -2.22993  -0.00001  -0.00017   0.00171   0.00154  -2.22839
   D44        0.89084  -0.00001  -0.00060   0.00153   0.00092   0.89176
   D45        2.02015  -0.00001  -0.00023   0.00173   0.00150   2.02165
   D46       -1.14227  -0.00001  -0.00066   0.00154   0.00088  -1.14139
   D47        3.11818  -0.00001  -0.00031  -0.00027  -0.00058   3.11761
   D48        0.00400   0.00000  -0.00074  -0.00022  -0.00096   0.00304
   D49       -0.00533  -0.00001   0.00006  -0.00011  -0.00004  -0.00537
   D50       -3.11952   0.00000  -0.00037  -0.00006  -0.00043  -3.11994
   D51       -3.11887   0.00001   0.00028   0.00020   0.00048  -3.11839
   D52        0.00220   0.00000  -0.00004   0.00026   0.00022   0.00242
   D53        0.00678   0.00001  -0.00005   0.00005   0.00000   0.00678
   D54        3.12784   0.00000  -0.00037   0.00012  -0.00026   3.12758
   D55        0.00197   0.00001  -0.00006   0.00012   0.00006   0.00203
   D56       -2.94544   0.00000  -0.00118   0.00034  -0.00084  -2.94628
   D57        3.11896   0.00000   0.00034   0.00008   0.00042   3.11937
   D58        0.17155   0.00000  -0.00079   0.00030  -0.00049   0.17106
   D59       -0.00586   0.00000   0.00002   0.00002   0.00004  -0.00583
   D60        3.11223  -0.00001  -0.00007  -0.00011  -0.00018   3.11205
   D61       -3.12686   0.00000   0.00034  -0.00004   0.00030  -3.12657
   D62       -0.00877   0.00000   0.00025  -0.00017   0.00008  -0.00869
   D63        0.00241   0.00000   0.00002  -0.00008  -0.00006   0.00235
   D64        2.93232  -0.00001   0.00101  -0.00038   0.00064   2.93296
   D65       -3.11555   0.00001   0.00011   0.00005   0.00016  -3.11539
   D66       -0.18564  -0.00001   0.00110  -0.00025   0.00086  -0.18478
   D67       -1.95192   0.00000   0.00005  -0.00098  -0.00092  -1.95284
   D68        1.17334  -0.00003   0.00003  -0.00064  -0.00062   1.17272
   D69        2.82623  -0.00002   0.00022  -0.00076  -0.00054   2.82569
   D70       -0.42490   0.00001  -0.00061  -0.00088  -0.00149  -0.42639
   D71        1.43035   0.00000  -0.00118  -0.00067  -0.00185   1.42850
   D72       -1.72758  -0.00003  -0.00120  -0.00033  -0.00154  -1.72912
   D73       -0.07469  -0.00001  -0.00101  -0.00046  -0.00147  -0.07615
   D74        2.95736   0.00002  -0.00185  -0.00057  -0.00241   2.95495
   D75       -1.06078   0.00000  -0.00020   0.00012  -0.00009  -1.06087
   D76        3.09504   0.00000  -0.00011   0.00008  -0.00003   3.09501
   D77        1.07228   0.00000  -0.00012   0.00007  -0.00005   1.07222
   D78        1.04823   0.00000  -0.00021   0.00010  -0.00010   1.04813
   D79       -1.07913   0.00000  -0.00011   0.00007  -0.00005  -1.07918
   D80       -3.10189   0.00000  -0.00012   0.00005  -0.00007  -3.10196
   D81        3.13775   0.00000  -0.00024   0.00010  -0.00014   3.13761
   D82        1.01038   0.00000  -0.00015   0.00006  -0.00008   1.01030
   D83       -1.01238   0.00000  -0.00015   0.00005  -0.00010  -1.01248
   D84        0.11435  -0.00001  -0.00149  -0.00070  -0.00218   0.11217
   D85       -3.02430  -0.00001  -0.00110  -0.00083  -0.00193  -3.02623
   D86        2.23910  -0.00001  -0.00157  -0.00067  -0.00225   2.23685
   D87       -0.89955  -0.00001  -0.00118  -0.00081  -0.00199  -0.90154
   D88       -2.01401  -0.00001  -0.00156  -0.00065  -0.00221  -2.01622
   D89        1.13053  -0.00001  -0.00117  -0.00079  -0.00196   1.12857
   D90       -3.13721  -0.00001   0.00029  -0.00006   0.00024  -3.13697
   D91       -0.01120   0.00000   0.00056  -0.00004   0.00052  -0.01068
   D92        0.00183  -0.00001  -0.00004   0.00006   0.00002   0.00184
   D93        3.12784   0.00000   0.00022   0.00007   0.00030   3.12813
   D94        3.13609   0.00001  -0.00022   0.00004  -0.00018   3.13591
   D95        0.01390   0.00000  -0.00046  -0.00001  -0.00047   0.01343
   D96       -0.00326   0.00000   0.00007  -0.00006   0.00001  -0.00324
   D97       -3.12545   0.00000  -0.00016  -0.00011  -0.00028  -3.12572
   D98        0.00028   0.00001   0.00000  -0.00004  -0.00004   0.00024
   D99        3.06168   0.00002  -0.00052   0.00015  -0.00037   3.06131
   D100      -3.12709   0.00000  -0.00025  -0.00005  -0.00030  -3.12739
   D101      -0.06569   0.00001  -0.00077   0.00014  -0.00062  -0.06631
   D102       0.00361   0.00000  -0.00008   0.00004  -0.00004   0.00357
   D103      -3.11278   0.00000  -0.00007  -0.00009  -0.00016  -3.11294
   D104       3.12576   0.00001   0.00016   0.00009   0.00025   3.12601
   D105       0.00937   0.00000   0.00017  -0.00004   0.00013   0.00950
   D106      -0.00238  -0.00001   0.00005   0.00000   0.00005  -0.00233
   D107      -3.05671  -0.00001   0.00060  -0.00022   0.00038  -3.05634
   D108       3.11411   0.00000   0.00004   0.00013   0.00017   3.11428
   D109       0.05978  -0.00001   0.00059  -0.00009   0.00050   0.06028
   D110       0.32232   0.00000  -0.00102  -0.00058  -0.00160   0.32072
   D111       1.92576  -0.00002  -0.00096  -0.00091  -0.00188   1.92389
   D112      -2.92075   0.00000  -0.00023  -0.00037  -0.00060  -2.92134
   D113      -1.31524   0.00000  -0.00046  -0.00062  -0.00108  -1.31632
   D114      -2.91909   0.00001  -0.00166  -0.00034  -0.00199  -2.92109
   D115      -1.31565  -0.00001  -0.00160  -0.00067  -0.00227  -1.31792
   D116       0.12102   0.00000  -0.00086  -0.00012  -0.00099   0.12004
   D117       1.72654   0.00000  -0.00109  -0.00038  -0.00147   1.72506
   D118       0.16490   0.00000   0.00017   0.00089   0.00106   0.16596
   D119      -2.11420   0.00002   0.00026   0.00130   0.00156  -2.11263
   D120       0.01677   0.00000   0.00110  -0.00008   0.00101   0.01778
   D121      -1.61832   0.00002   0.00097   0.00030   0.00127  -1.61705
   D122      -3.01985   0.00001   0.00029  -0.00033  -0.00003  -3.01988
   D123       1.67138  -0.00001   0.00079  -0.00006   0.00073   1.67211
   D124      -2.10238  -0.00001   0.00088   0.00000   0.00088  -2.10151
   D125       2.54571   0.00001   0.00075   0.00038   0.00114   2.54685
   D126       1.14419   0.00000   0.00007  -0.00024  -0.00017   1.14402
   D127      -0.44778  -0.00002   0.00057   0.00002   0.00059  -0.44718
   D128       0.87970   0.00000  -0.00062  -0.00028  -0.00090   0.87881
   D129      -2.27959   0.00000  -0.00057  -0.00053  -0.00111  -2.28069
   D130       0.09982   0.00001   0.00049   0.00026   0.00075   0.10057
   D131      -3.09559   0.00000   0.00024  -0.00027  -0.00003  -3.09562
   D132      -3.02469   0.00001   0.00045   0.00050   0.00095  -3.02374
   D133       0.06309   0.00000   0.00019  -0.00003   0.00017   0.06325
   D134      -1.12117   0.00000   0.00034   0.00010   0.00044  -1.12073
   D135       0.92100   0.00000   0.00032   0.00011   0.00043   0.92143
   D136       3.05058   0.00000   0.00038   0.00009   0.00048   3.05105
   D137       2.00358   0.00000   0.00039  -0.00014   0.00024   2.00383
   D138      -2.23742   0.00000   0.00036  -0.00013   0.00023  -2.23719
   D139      -0.10785   0.00000   0.00043  -0.00015   0.00028  -0.10757
   D140       3.05158  -0.00001   0.00005   0.00002   0.00006   3.05165
   D141       1.22839   0.00002   0.00023   0.00047   0.00070   1.22909
   D142      -1.48367   0.00002   0.00001  -0.00056  -0.00054  -1.48422
   D143      -0.18506  -0.00002   0.00008  -0.00013  -0.00005  -0.18511
   D144      -0.09973   0.00000  -0.00002   0.00040   0.00039  -0.09934
   D145      -1.58298   0.00001  -0.00091  -0.00011  -0.00102  -1.58400
   D146       0.43508   0.00000  -0.00076  -0.00020  -0.00096   0.43412
   D147       2.51649   0.00001  -0.00081  -0.00011  -0.00092   2.51557
   D148       1.61244   0.00001  -0.00065   0.00042  -0.00024   1.61220
   D149      -2.65268   0.00000  -0.00051   0.00033  -0.00018  -2.65286
   D150      -0.57127   0.00001  -0.00055   0.00042  -0.00013  -0.57141
   D151       0.69985  -0.00001   0.00001   0.00075   0.00076   0.70061
   D152      -2.50999  -0.00001   0.00007   0.00093   0.00100  -2.50899
   D153      -1.37388   0.00000  -0.00014   0.00078   0.00064  -1.37323
   D154       1.69947   0.00000  -0.00008   0.00097   0.00088   1.70035
   D155       2.86104  -0.00001   0.00000   0.00076   0.00076   2.86181
   D156      -0.34880   0.00000   0.00005   0.00095   0.00100  -0.34779
   D157       0.86684   0.00001  -0.00040  -0.00056  -0.00096   0.86587
   D158      -2.20115   0.00001  -0.00046  -0.00076  -0.00122  -2.20238
   D159       0.00094   0.00000   0.00023  -0.00005   0.00018   0.00112
   D160      -2.93957   0.00002   0.00006   0.00019   0.00025  -2.93931
   D161       3.07250   0.00000   0.00030   0.00015   0.00044   3.07294
   D162       0.13199   0.00002   0.00013   0.00039   0.00052   0.13251
   D163      -2.64380   0.00001   0.00081   0.00086   0.00166  -2.64213
   D164       0.55788   0.00004   0.00047   0.00033   0.00080   0.55868
   D165      -1.12677   0.00002   0.00049   0.00057   0.00106  -1.12571
   D166       2.13600  -0.00001   0.00128   0.00067   0.00196   2.13796
   D167      -2.90546  -0.00001  -0.00097  -0.00096  -0.00192  -2.90739
   D168      -0.83478  -0.00001  -0.00103  -0.00095  -0.00198  -0.83677
   D169       1.28129   0.00000  -0.00082  -0.00086  -0.00168   1.27961
   D170       0.43550   0.00000  -0.00112  -0.00072  -0.00184   0.43366
   D171       2.50619   0.00000  -0.00119  -0.00072  -0.00190   2.50428
   D172      -1.66092   0.00001  -0.00098  -0.00062  -0.00160  -1.66252
   D173       3.12513   0.00001  -0.00021   0.00032   0.00010   3.12523
   D174      -1.33579  -0.00002  -0.00040  -0.00015  -0.00055  -1.33634
   D175       1.37995  -0.00003  -0.00021   0.00084   0.00063   1.38058
   D176       0.06674   0.00002  -0.00024   0.00048   0.00024   0.06698
   D177       1.08224   0.00001  -0.00110   0.00007  -0.00103   1.08121
   D178       3.12564   0.00000  -0.00114  -0.00007  -0.00121   3.12444
   D179      -1.03106   0.00000  -0.00109  -0.00006  -0.00115  -1.03221
   D180      -0.91547   0.00001  -0.00100   0.00005  -0.00095  -0.91643
   D181       1.12794  -0.00001  -0.00104  -0.00009  -0.00113   1.12680
   D182      -3.02877   0.00000  -0.00100  -0.00008  -0.00108  -3.02984
   D183      -3.02539   0.00001  -0.00112   0.00006  -0.00107  -3.02645
   D184      -0.98198  -0.00001  -0.00116  -0.00008  -0.00125  -0.98323
   D185       1.14450   0.00000  -0.00112  -0.00007  -0.00119   1.14331
   D186      -3.06072   0.00000  -0.00161   0.00048  -0.00113  -3.06185
   D187      -0.97555  -0.00001  -0.00167   0.00047  -0.00120  -0.97674
   D188       1.12592   0.00000  -0.00178   0.00053  -0.00125   1.12466
   D189      -1.05306   0.00000  -0.00154   0.00051  -0.00102  -1.05408
   D190       1.03211   0.00000  -0.00159   0.00050  -0.00109   1.03102
   D191       3.13358   0.00001  -0.00171   0.00056  -0.00115   3.13243
   D192       1.04166   0.00001  -0.00155   0.00052  -0.00102   1.04063
   D193       3.12683   0.00000  -0.00160   0.00051  -0.00109   3.12573
   D194      -1.05489   0.00002  -0.00172   0.00057  -0.00115  -1.05604
   D195      -2.63487   0.00000   0.00041   0.00046   0.00087  -2.63400
   D196       0.53528  -0.00001   0.00029   0.00030   0.00059   0.53587
   D197       1.49879  -0.00001   0.00069   0.00038   0.00107   1.49986
   D198      -1.61425  -0.00001   0.00057   0.00023   0.00080  -1.61346
   D199      -0.47647   0.00001   0.00048   0.00047   0.00095  -0.47552
   D200       2.69368   0.00000   0.00036   0.00032   0.00067   2.69435
   D201      -3.02508  -0.00001  -0.00100  -0.00057  -0.00157  -3.02665
   D202       0.08731   0.00000  -0.00088  -0.00041  -0.00128   0.08602
   D203       0.01868   0.00000   0.00027   0.00043   0.00071   0.01939
   D204       2.97436  -0.00002   0.00131   0.00003   0.00134   2.97570
   D205      -3.09384   0.00000   0.00015   0.00027   0.00042  -3.09342
   D206      -0.13817  -0.00002   0.00118  -0.00013   0.00105  -0.13712
         Item               Value     Threshold  Converged?
 Maximum Force            0.000105     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.025479     0.001800     NO 
 RMS     Displacement     0.005375     0.001200     NO 
 Predicted change in Energy=-1.019181D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.600976   -1.248820    0.948929
      2          6           0        6.121236   -0.081528    0.083554
      3          6           0        5.186523    1.146002    0.097804
      4          6           0        3.853412    0.901938   -0.606738
      5          8           0        3.725316    0.073590   -1.554291
      6          8           0        2.825022    1.648251   -0.159014
      7          6           0        2.492531   -4.952706   -1.569385
      8          6           0        1.244610   -4.941053   -2.477430
      9          6           0        0.384341   -3.724773   -2.262044
     10          6           0        0.444878   -2.693105   -1.339412
     11          7           0       -0.719865   -3.414564   -3.076256
     12          6           0       -1.274966   -2.235970   -2.643693
     13          7           0       -0.588908   -1.776282   -1.588815
     14          6           0       -4.535628   -3.395370    2.501925
     15          6           0       -4.871381   -1.902476    2.701354
     16          6           0       -3.942373   -0.988095    1.947639
     17          6           0       -2.930315   -1.229591    1.031441
     18          7           0       -3.971185    0.409997    2.085685
     19          6           0       -3.002694    0.957465    1.277236
     20          7           0       -2.356960   -0.015530    0.624368
     21          1           0        4.629477   -1.600666    0.577913
     22          1           0        5.486641   -0.943148    1.999868
     23          1           0        6.296714   -2.097398    0.924172
     24          1           0        7.115057    0.225385    0.439589
     25          1           0        6.234779   -0.421921   -0.952847
     26          1           0        4.982864    1.483242    1.122077
     27          1           0        5.672753    1.987580   -0.419689
     28          1           0        3.119909   -4.072150   -1.750163
     29          1           0        3.094585   -5.846610   -1.766406
     30          1           0        2.211637   -4.964482   -0.508949
     31          1           0        1.564923   -4.978520   -3.529534
     32          1           0        0.653828   -5.852192   -2.297864
     33          1           0        1.149857   -2.525802   -0.542923
     34          1           0       -1.039337   -3.962875   -3.864840
     35          1           0       -2.119349   -1.746774   -3.101082
     36          1           0       -4.614124   -3.683097    1.446255
     37          1           0       -3.519704   -3.622589    2.846570
     38          1           0       -5.233638   -4.019282    3.070885
     39          1           0       -4.828881   -1.663232    3.774646
     40          1           0       -5.909101   -1.719743    2.383521
     41          1           0       -2.572626   -2.172625    0.653725
     42          1           0       -4.592138    0.927215    2.695032
     43          1           0       -2.778411    2.008443    1.198127
     44          8           0        0.924243    0.971643   -1.501567
     45          1           0        1.414554    0.423351   -2.151608
     46          1           0        1.833707    1.369283   -0.783202
     47          6           0       -2.763529    1.968561   -2.345611
     48          8           0       -2.099357    0.901286   -2.168074
     49          7           0       -2.185046    3.202802   -2.282070
     50          6           0       -0.743250    3.408054   -2.128257
     51          6           0       -0.269118    3.513052   -0.672109
     52          8           0       -0.756444    2.756325    0.233081
     53          7           0        0.736945    4.387168   -0.445839
     54          1           0       -0.209378    2.526835   -2.511978
     55          1           0       -0.448063    4.290705   -2.706529
     56          1           0       -2.777589    4.017306   -2.392822
     57          1           0        1.106160    4.907522   -1.234105
     58          6           0        1.491192    4.452390    0.821177
     59          1           0        2.071287    5.379388    0.838169
     60          1           0        0.792213    4.461215    1.663660
     61          1           0        2.165162    3.590050    0.892757
     62          6           0       -4.245490    1.915981   -2.663102
     63          1           0       -4.385394    1.423687   -3.632599
     64          1           0       -4.752868    1.304902   -1.909687
     65          1           0       -4.714968    2.904080   -2.703108
     66         30           0       -0.676251    0.101192   -0.663802
     67          6           0        1.858796   -0.355461    4.500563
     68          1           0        2.100405    0.707760    4.658019
     69          1           0        2.673242   -0.910884    4.984283
     70          6           0        1.886014   -0.705593    2.994506
     71          1           0        2.895074   -0.541672    2.587902
     72          1           0        1.661691   -1.768410    2.850692
     73          8           0        0.490418   -0.487043    1.026169
     74          6           0        0.935707    0.065389    2.086991
     75          7           0        0.606739    1.339586    2.408366
     76          1           0        1.002204    1.774221    3.230747
     77          1           0        0.089408    1.920067    1.739403
     78          6           0        0.525201   -0.706949    5.195220
     79          1           0        0.317207   -1.781765    5.112502
     80          1           0        0.562002   -0.454985    6.262189
     81          1           0       -0.319887   -0.165867    4.749436
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0933019      0.0765154      0.0696502
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.2093282020 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33012 LenP2D=  118758.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000811   -0.000151   -0.000026 Ang=  -0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98562280     A.U. after    8 cycles
            NFock=  8  Conv=0.98D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33012 LenP2D=  118758.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005650    0.000044221   -0.000002963
      3        6          -0.000027300   -0.000026153    0.000015149
      4        6          -0.000052674   -0.000081172    0.000091087
      5        8          -0.000028464    0.000006350   -0.000065495
      6        8           0.000151985    0.000012283    0.000041404
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000003306   -0.000005193    0.000003523
      9        6          -0.000033242    0.000017520    0.000001377
     10        6           0.000015344   -0.000011464   -0.000018996
     11        7          -0.000002103    0.000011298    0.000019191
     12        6           0.000002775    0.000016737   -0.000015697
     13        7           0.000073203   -0.000023876    0.000006845
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000004013   -0.000005130   -0.000002365
     16        6           0.000007489   -0.000009638    0.000023506
     17        6          -0.000007087   -0.000051365   -0.000007714
     18        7           0.000004817    0.000040583    0.000007076
     19        6           0.000022390   -0.000049192    0.000004688
     20        7          -0.000044317    0.000072696   -0.000001966
     21        1          -0.000003456    0.000005966   -0.000002649
     22        1           0.000004140    0.000003989    0.000003892
     23        1           0.000003871    0.000008069    0.000000372
     24        1          -0.000001198   -0.000000781    0.000002241
     25        1          -0.000002060   -0.000004760   -0.000000131
     26        1           0.000006327    0.000000067   -0.000002276
     27        1           0.000016223    0.000018252   -0.000019777
     28        1           0.000005879   -0.000005232   -0.000004192
     29        1           0.000000271   -0.000002539   -0.000002807
     30        1          -0.000001159   -0.000000135   -0.000001619
     31        1           0.000008353   -0.000004516    0.000001959
     32        1          -0.000001194    0.000000332   -0.000006656
     33        1          -0.000010969   -0.000003094    0.000004700
     34        1           0.000003418   -0.000007502   -0.000004755
     35        1          -0.000004329   -0.000001703    0.000004140
     36        1          -0.000001657    0.000002805   -0.000001775
     37        1           0.000000370   -0.000002588    0.000000052
     38        1          -0.000004447    0.000001791   -0.000001239
     39        1          -0.000003111   -0.000005593    0.000002794
     40        1          -0.000001956    0.000004957   -0.000004954
     41        1          -0.000012805    0.000008418   -0.000003749
     42        1           0.000000406   -0.000003107   -0.000002509
     43        1          -0.000012012    0.000002524   -0.000003841
     44        8          -0.000028572   -0.000027305   -0.000080478
     45        1           0.000072578    0.000038314    0.000031480
     46        1          -0.000137548    0.000026793   -0.000060430
     47        6          -0.000003588    0.000072715    0.000001942
     48        8          -0.000044054   -0.000066046    0.000011859
     49        7           0.000031567   -0.000039886   -0.000014415
     50        6          -0.000044335    0.000005477    0.000020514
     51        6           0.000049031   -0.000042598   -0.000038201
     52        8          -0.000025724   -0.000072611    0.000117113
     53        7           0.000006812    0.000032805    0.000013487
     54        1           0.000008640    0.000004083   -0.000012607
     55        1           0.000012947   -0.000001732   -0.000010643
     56        1          -0.000002354    0.000004515    0.000014769
     57        1          -0.000009284   -0.000002218   -0.000003957
     58        6          -0.000010498   -0.000011899   -0.000022400
     59        1          -0.000006554    0.000006512    0.000003116
     60        1          -0.000005329   -0.000001555    0.000012120
     61        1           0.000005164   -0.000001629   -0.000002311
     62        6           0.000000417   -0.000005461   -0.000003963
     63        1          -0.000000187    0.000000128   -0.000001539
     64        1           0.000003217    0.000001449    0.000000729
     65        1           0.000000306   -0.000000517   -0.000002024
     66       30           0.000087818    0.000113523   -0.000054266
     67        6          -0.000007187    0.000001557    0.000005044
     68        1          -0.000000885   -0.000029342    0.000010120
     69        1           0.000013683    0.000015841   -0.000004960
     70        6           0.000051204    0.000068239   -0.000051852
     71        1          -0.000018376   -0.000036985    0.000030631
     72        1          -0.000008414   -0.000015792    0.000017418
     73        8          -0.000055653   -0.000061374    0.000019303
     74        6           0.000001842    0.000094662   -0.000041666
     75        7           0.000036480    0.000000981   -0.000043855
     76        1           0.000019731   -0.000019402    0.000027976
     77        1          -0.000056622   -0.000009748    0.000015449
     78        6          -0.000017924    0.000015401   -0.000006060
     79        1          -0.000001668    0.000021494   -0.000003292
     80        1          -0.000001629   -0.000002394    0.000029958
     81        1          -0.000006157   -0.000029368    0.000014149
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000151985 RMS     0.000030811

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000135743 RMS     0.000016994
 Search for a local minimum.
 Step number  49 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49
 DE=  1.42D-06 DEPred=-1.02D-06 R=-1.40D+00
 Trust test=-1.40D+00 RLast= 1.81D-02 DXMaxT set to 6.31D-01
 ITU= -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1  0
 ITU= -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00083   0.00146   0.00173   0.00211   0.00229
     Eigenvalues ---    0.00230   0.00233   0.00246   0.00271   0.00348
     Eigenvalues ---    0.00370   0.00410   0.00440   0.00527   0.00555
     Eigenvalues ---    0.00593   0.00819   0.00976   0.01041   0.01082
     Eigenvalues ---    0.01118   0.01314   0.01342   0.01427   0.01506
     Eigenvalues ---    0.01596   0.01655   0.01763   0.01810   0.01823
     Eigenvalues ---    0.01908   0.01960   0.02011   0.02140   0.02199
     Eigenvalues ---    0.02221   0.02246   0.02296   0.02367   0.02612
     Eigenvalues ---    0.02666   0.02893   0.03157   0.03364   0.03414
     Eigenvalues ---    0.03495   0.03509   0.03627   0.03876   0.04047
     Eigenvalues ---    0.04103   0.04171   0.04188   0.04483   0.04732
     Eigenvalues ---    0.04824   0.05075   0.05155   0.05316   0.05384
     Eigenvalues ---    0.05398   0.05410   0.05422   0.05451   0.05482
     Eigenvalues ---    0.05499   0.05510   0.05531   0.05592   0.05717
     Eigenvalues ---    0.06052   0.06549   0.06797   0.06907   0.07020
     Eigenvalues ---    0.07352   0.07495   0.07575   0.07798   0.08285
     Eigenvalues ---    0.08333   0.08559   0.08597   0.09063   0.09351
     Eigenvalues ---    0.09389   0.09425   0.09511   0.09673   0.09811
     Eigenvalues ---    0.10151   0.10324   0.10658   0.10938   0.12197
     Eigenvalues ---    0.12522   0.12563   0.12876   0.12904   0.13079
     Eigenvalues ---    0.13335   0.13662   0.13995   0.14415   0.15015
     Eigenvalues ---    0.15580   0.15795   0.15871   0.15919   0.15958
     Eigenvalues ---    0.15977   0.15984   0.15991   0.15993   0.15995
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16010   0.16015   0.16024   0.16027
     Eigenvalues ---    0.16043   0.16061   0.16082   0.16102   0.16147
     Eigenvalues ---    0.16200   0.16254   0.16694   0.17462   0.18356
     Eigenvalues ---    0.20382   0.21069   0.21338   0.21688   0.21891
     Eigenvalues ---    0.22013   0.22198   0.22494   0.22581   0.22861
     Eigenvalues ---    0.22942   0.23255   0.23514   0.23674   0.24147
     Eigenvalues ---    0.24448   0.24802   0.24995   0.25175   0.26133
     Eigenvalues ---    0.27158   0.27871   0.27942   0.28102   0.28241
     Eigenvalues ---    0.28344   0.28622   0.29406   0.29671   0.30665
     Eigenvalues ---    0.31279   0.31660   0.32022   0.32201   0.33494
     Eigenvalues ---    0.33595   0.33634   0.33670   0.33680   0.33758
     Eigenvalues ---    0.33770   0.33781   0.33863   0.33982   0.33993
     Eigenvalues ---    0.34035   0.34041   0.34054   0.34069   0.34099
     Eigenvalues ---    0.34112   0.34141   0.34167   0.34188   0.34286
     Eigenvalues ---    0.34291   0.34302   0.34325   0.34353   0.34748
     Eigenvalues ---    0.35264   0.35477   0.36284   0.36304   0.36321
     Eigenvalues ---    0.36352   0.36952   0.37147   0.37239   0.37267
     Eigenvalues ---    0.37345   0.37481   0.38920   0.39315   0.39912
     Eigenvalues ---    0.40415   0.42486   0.42670   0.45161   0.45210
     Eigenvalues ---    0.45474   0.45563   0.45606   0.45622   0.47922
     Eigenvalues ---    0.48422   0.48811   0.49127   0.49269   0.50118
     Eigenvalues ---    0.53430   0.54931   0.55553   0.56342   0.57572
     Eigenvalues ---    0.71900   0.73185   0.75070   0.795021000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-3.36318111D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.69931   -0.63480   -0.10826   -0.18489    0.22864
 Iteration  1 RMS(Cart)=  0.00553731 RMS(Int)=  0.00000328
 Iteration  2 RMS(Cart)=  0.00000988 RMS(Int)=  0.00000059
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000059
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00003   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91662   0.00002   0.00001   0.00003   0.00004   2.91666
    R2        2.07462  -0.00001   0.00003   0.00000   0.00003   2.07465
    R3        2.07954   0.00000  -0.00001   0.00000  -0.00001   2.07953
    R4        2.07418  -0.00001  -0.00001  -0.00001  -0.00001   2.07417
    R5        2.91577  -0.00002   0.00001  -0.00003  -0.00002   2.91575
    R6        2.07753   0.00000  -0.00001   0.00000  -0.00002   2.07751
    R7        2.07258   0.00000   0.00000   0.00000   0.00000   2.07258
    R8        2.88648   0.00000   0.00001   0.00000   0.00000   2.88648
    R9        2.07383   0.00000   0.00000   0.00001   0.00001   2.07384
   R10        2.08082   0.00000   0.00000   0.00000   0.00000   2.08082
   R11        2.39065  -0.00006  -0.00012  -0.00020  -0.00032   2.39034
   R12        2.54589   0.00006   0.00011   0.00022   0.00033   2.54622
   R13        4.55841   0.00004   0.00496   0.00586   0.01082   4.56923
   R14        2.27564  -0.00014  -0.00161  -0.00248  -0.00408   2.27156
   R15        2.91655   0.00001  -0.00004  -0.00001  -0.00005   2.91649
   R16        2.07153  -0.00001   0.00000   0.00000   0.00000   2.07153
   R17        2.07039   0.00000   0.00001   0.00000   0.00001   2.07041
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84452   0.00000  -0.00002  -0.00002  -0.00004   2.84448
   R20        2.07950   0.00000   0.00001   0.00000   0.00001   2.07951
   R21        2.07994   0.00000   0.00000   0.00000   0.00001   2.07994
   R22        2.61797  -0.00001  -0.00003  -0.00001  -0.00004   2.61793
   R23        2.65803   0.00001  -0.00001   0.00000  -0.00001   2.65802
   R24        2.65335   0.00000   0.00008  -0.00001   0.00006   2.65342
   R25        2.03475   0.00000  -0.00001   0.00001   0.00000   2.03475
   R26        2.59405   0.00001   0.00003   0.00002   0.00005   2.59409
   R27        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   R28        2.53164  -0.00001  -0.00004   0.00001  -0.00003   2.53160
   R29        2.03661   0.00000   0.00001   0.00000   0.00001   2.03662
   R30        3.95860   0.00000   0.00050   0.00021   0.00071   3.95931
   R31        2.91608   0.00000   0.00002   0.00000   0.00002   2.91610
   R32        2.07301   0.00000   0.00000   0.00000   0.00000   2.07301
   R33        2.07226   0.00000   0.00001   0.00001   0.00002   2.07227
   R34        2.07026   0.00000   0.00000   0.00000   0.00000   2.07026
   R35        2.84542   0.00001   0.00001   0.00000   0.00001   2.84543
   R36        2.07956   0.00000   0.00000   0.00000   0.00000   2.07956
   R37        2.07979   0.00000   0.00000   0.00000  -0.00001   2.07979
   R38        2.61985   0.00001  -0.00002   0.00000  -0.00003   2.61982
   R39        2.65542   0.00002   0.00007   0.00003   0.00010   2.65552
   R40        2.65127   0.00004  -0.00004   0.00001  -0.00003   2.65124
   R41        2.03523   0.00000   0.00001   0.00000   0.00000   2.03523
   R42        2.59883  -0.00001   0.00000   0.00000   0.00000   2.59883
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91265
   R44        2.52823  -0.00002   0.00001  -0.00003  -0.00002   2.52821
   R45        2.03628   0.00001  -0.00001   0.00001   0.00000   2.03628
   R46        4.00773  -0.00003  -0.00005  -0.00037  -0.00042   4.00731
   R47        1.85500  -0.00001  -0.00003  -0.00009  -0.00013   1.85487
   R48        2.31543   0.00001   0.00190   0.00195   0.00385   2.31928
   R49        3.78942  -0.00001  -0.00004  -0.00011  -0.00015   3.78927
   R50        2.39907   0.00004  -0.00004   0.00000  -0.00004   2.39904
   R51        2.57865  -0.00004   0.00009   0.00002   0.00011   2.57876
   R52        2.86577   0.00000   0.00002   0.00000   0.00002   2.86579
   R53        4.19511  -0.00003   0.00102   0.00059   0.00161   4.19672
   R54        2.76738   0.00001  -0.00002   0.00003   0.00001   2.76739
   R55        1.91487   0.00000   0.00000   0.00000   0.00000   1.91487
   R56        2.90071  -0.00001  -0.00001  -0.00002  -0.00004   2.90068
   R57        2.07767  -0.00001  -0.00002   0.00002   0.00000   2.07767
   R58        2.07062  -0.00001   0.00001  -0.00001   0.00000   2.07062
   R59        2.41226  -0.00004  -0.00005  -0.00001  -0.00006   2.41220
   R60        2.55458   0.00003   0.00011   0.00004   0.00015   2.55473
   R61        5.29817  -0.00011  -0.00245  -0.00186  -0.00431   5.29386
   R62        1.91642   0.00000  -0.00001   0.00000  -0.00001   1.91641
   R63        2.78917   0.00002  -0.00005   0.00000  -0.00005   2.78912
   R64        2.06674   0.00001   0.00003   0.00000   0.00003   2.06677
   R65        2.06873  -0.00001   0.00001   0.00000   0.00001   2.06874
   R66        2.07267   0.00000  -0.00001  -0.00001  -0.00002   2.07265
   R67        2.07169   0.00000   0.00001  -0.00001   0.00000   2.07169
   R68        2.06878   0.00000   0.00000   0.00001   0.00001   2.06879
   R69        2.06867   0.00000   0.00000   0.00000   0.00001   2.06867
   R70        4.03674   0.00001  -0.00051  -0.00008  -0.00059   4.03615
   R71        2.08179  -0.00003   0.00012   0.00001   0.00013   2.08193
   R72        2.07509  -0.00002   0.00002   0.00000   0.00003   2.07511
   R73        2.92239  -0.00005   0.00009   0.00003   0.00012   2.92251
   R74        2.91812  -0.00004   0.00000   0.00000   0.00000   2.91812
   R75        2.07904   0.00002   0.00005   0.00002   0.00007   2.07911
   R76        2.07059   0.00002   0.00003   0.00002   0.00005   2.07064
   R77        2.87902  -0.00003  -0.00002  -0.00002  -0.00005   2.87897
   R78        2.41176   0.00002  -0.00002  -0.00001  -0.00004   2.41172
   R79        2.55992  -0.00002  -0.00002   0.00004   0.00001   2.55993
   R80        1.91004  -0.00004   0.00004   0.00001   0.00005   1.91009
   R81        1.93833  -0.00003   0.00016   0.00005   0.00021   1.93854
   R82        2.07469  -0.00002   0.00009   0.00001   0.00010   2.07479
   R83        2.07290  -0.00003   0.00005   0.00002   0.00007   2.07297
   R84        2.07497  -0.00002   0.00002   0.00001   0.00004   2.07501
    A1        1.92964   0.00000  -0.00003   0.00000  -0.00003   1.92961
    A2        1.93950   0.00000  -0.00002  -0.00002  -0.00003   1.93947
    A3        1.93735   0.00000   0.00003   0.00000   0.00003   1.93738
    A4        1.89634   0.00000   0.00004   0.00001   0.00005   1.89639
    A5        1.88128   0.00000  -0.00005   0.00001  -0.00004   1.88124
    A6        1.87774   0.00000   0.00003   0.00000   0.00002   1.87777
    A7        1.97394   0.00000   0.00003  -0.00002   0.00001   1.97395
    A8        1.91163   0.00000  -0.00002   0.00002   0.00000   1.91163
    A9        1.90710   0.00000   0.00002  -0.00002   0.00000   1.90710
   A10        1.89920   0.00000   0.00001   0.00002   0.00003   1.89924
   A11        1.89479   0.00000  -0.00004   0.00001  -0.00003   1.89477
   A12        1.87453   0.00000   0.00000  -0.00001  -0.00002   1.87452
   A13        1.97941   0.00002   0.00008   0.00000   0.00008   1.97949
   A14        1.94499   0.00000   0.00005  -0.00001   0.00004   1.94503
   A15        1.91368   0.00001  -0.00004   0.00010   0.00006   1.91373
   A16        1.89404  -0.00001   0.00000  -0.00004  -0.00004   1.89400
   A17        1.86580  -0.00001  -0.00007   0.00001  -0.00007   1.86573
   A18        1.86056  -0.00001  -0.00002  -0.00007  -0.00009   1.86047
   A19        2.13942   0.00005   0.00016   0.00024   0.00040   2.13982
   A20        2.00911  -0.00004  -0.00012  -0.00023  -0.00035   2.00876
   A21        2.13453  -0.00001  -0.00005  -0.00001  -0.00005   2.13448
   A22        1.75944  -0.00002  -0.00022  -0.00061  -0.00084   1.75860
   A23        1.90476   0.00002   0.00026   0.00051   0.00077   1.90554
   A24        1.93871   0.00000   0.00002   0.00000   0.00002   1.93873
   A25        1.92270   0.00000   0.00003  -0.00001   0.00002   1.92271
   A26        1.94095   0.00000  -0.00001   0.00000  -0.00001   1.94094
   A27        1.88729   0.00000  -0.00002   0.00000  -0.00001   1.88728
   A28        1.89079   0.00000  -0.00002   0.00000  -0.00002   1.89078
   A29        1.88154   0.00000  -0.00001   0.00001   0.00000   1.88154
   A30        1.96494  -0.00001  -0.00011  -0.00006  -0.00017   1.96477
   A31        1.90382   0.00000   0.00003   0.00000   0.00003   1.90385
   A32        1.90897   0.00001   0.00004   0.00004   0.00007   1.90904
   A33        1.90781   0.00000  -0.00001  -0.00001  -0.00002   1.90779
   A34        1.91643   0.00000   0.00009   0.00003   0.00011   1.91654
   A35        1.85880   0.00000  -0.00002   0.00001  -0.00001   1.85878
   A36        2.30776   0.00000  -0.00010  -0.00006  -0.00016   2.30760
   A37        2.14603   0.00001   0.00007   0.00005   0.00012   2.14615
   A38        1.82924   0.00000   0.00002   0.00001   0.00004   1.82928
   A39        1.91324   0.00000  -0.00001   0.00000  -0.00001   1.91323
   A40        2.26134  -0.00001   0.00011  -0.00003   0.00009   2.26143
   A41        2.10830   0.00001  -0.00010   0.00003  -0.00007   2.10823
   A42        1.90117   0.00000  -0.00002  -0.00002  -0.00004   1.90114
   A43        2.18864   0.00000   0.00002   0.00001   0.00004   2.18868
   A44        2.19317   0.00000   0.00000   0.00000   0.00000   2.19317
   A45        1.91309  -0.00001   0.00003   0.00000   0.00003   1.91312
   A46        2.18074   0.00000  -0.00008  -0.00001  -0.00010   2.18064
   A47        2.18909   0.00001   0.00005   0.00002   0.00007   2.18916
   A48        1.86801   0.00001  -0.00003   0.00000  -0.00002   1.86799
   A49        2.13825  -0.00003  -0.00058  -0.00015  -0.00073   2.13752
   A50        2.25736   0.00002   0.00074  -0.00008   0.00066   2.25802
   A51        1.94180   0.00000   0.00001  -0.00001  -0.00001   1.94179
   A52        1.94058   0.00000  -0.00002   0.00001  -0.00001   1.94057
   A53        1.92327   0.00000   0.00002   0.00001   0.00003   1.92330
   A54        1.89062   0.00000  -0.00001   0.00000   0.00000   1.89061
   A55        1.88054   0.00000   0.00002   0.00003   0.00005   1.88059
   A56        1.88498   0.00000  -0.00002  -0.00003  -0.00005   1.88493
   A57        1.96987   0.00002  -0.00003  -0.00003  -0.00005   1.96982
   A58        1.90495  -0.00001  -0.00001  -0.00002  -0.00003   1.90492
   A59        1.90547  -0.00001   0.00002   0.00003   0.00005   1.90552
   A60        1.90960   0.00000  -0.00001   0.00001   0.00000   1.90960
   A61        1.91384  -0.00001   0.00002   0.00001   0.00003   1.91387
   A62        1.85665   0.00000   0.00001   0.00000   0.00001   1.85666
   A63        2.31234   0.00002   0.00005  -0.00003   0.00001   2.31235
   A64        2.14406  -0.00002  -0.00002   0.00003   0.00001   2.14406
   A65        1.82679  -0.00001  -0.00002   0.00000  -0.00002   1.82677
   A66        1.91701  -0.00001   0.00004  -0.00001   0.00002   1.91704
   A67        2.24817   0.00002   0.00000   0.00005   0.00005   2.24822
   A68        2.11790  -0.00001  -0.00004  -0.00003  -0.00007   2.11783
   A69        1.90063   0.00000  -0.00002  -0.00001  -0.00003   1.90060
   A70        2.18973   0.00000   0.00001   0.00000   0.00001   2.18974
   A71        2.19265   0.00000   0.00001   0.00002   0.00002   2.19267
   A72        1.91479   0.00002   0.00001   0.00000   0.00001   1.91480
   A73        2.18708   0.00000   0.00003   0.00000   0.00003   2.18711
   A74        2.18101  -0.00001  -0.00003   0.00000  -0.00004   2.18098
   A75        1.86554   0.00000   0.00000   0.00002   0.00001   1.86556
   A76        2.15044  -0.00003   0.00009  -0.00015  -0.00005   2.15038
   A77        2.26383   0.00003  -0.00008   0.00012   0.00004   2.26387
   A78        1.77090   0.00001   0.00056   0.00035   0.00091   1.77180
   A79        2.01846   0.00000  -0.00049  -0.00032  -0.00081   2.01766
   A80        2.08100   0.00000  -0.00049   0.00014  -0.00036   2.08065
   A81        1.97740  -0.00001  -0.00162  -0.00153  -0.00315   1.97425
   A82        2.13187   0.00000   0.00006  -0.00001   0.00005   2.13192
   A83        2.10758   0.00000   0.00003   0.00002   0.00005   2.10763
   A84        2.04360   0.00000  -0.00009   0.00000  -0.00010   2.04351
   A85        2.39370  -0.00002  -0.00083  -0.00033  -0.00117   2.39253
   A86        2.15201   0.00000   0.00009  -0.00003   0.00007   2.15208
   A87        2.06468   0.00000  -0.00009   0.00002  -0.00007   2.06462
   A88        2.06524   0.00000  -0.00004   0.00000  -0.00004   2.06520
   A89        1.99691   0.00000   0.00016   0.00000   0.00016   1.99707
   A90        1.90612   0.00000   0.00003   0.00003   0.00006   1.90619
   A91        1.89938  -0.00001  -0.00004  -0.00003  -0.00007   1.89932
   A92        1.80896  -0.00001  -0.00003  -0.00004  -0.00008   1.80889
   A93        1.94157   0.00001  -0.00018  -0.00001  -0.00020   1.94137
   A94        1.90778   0.00001   0.00006   0.00006   0.00012   1.90790
   A95        2.11089   0.00000   0.00021  -0.00001   0.00020   2.11109
   A96        2.01850   0.00000  -0.00010   0.00004  -0.00006   2.01844
   A97        2.15166   0.00001  -0.00010  -0.00004  -0.00013   2.15153
   A98        1.90037   0.00003   0.00028   0.00035   0.00063   1.90100
   A99        2.06307   0.00001   0.00003   0.00000   0.00002   2.06310
   A100       2.15624  -0.00001  -0.00011  -0.00002  -0.00014   2.15611
   A101       2.04713  -0.00001   0.00005  -0.00001   0.00004   2.04717
   A102       1.89847   0.00000   0.00002   0.00001   0.00003   1.89850
   A103       1.91209   0.00000   0.00011   0.00001   0.00012   1.91221
   A104       1.91271   0.00000   0.00005   0.00001   0.00006   1.91277
   A105       1.89639   0.00001  -0.00012  -0.00001  -0.00013   1.89626
   A106       1.91714   0.00000  -0.00021   0.00004  -0.00017   1.91697
   A107       1.92672   0.00000   0.00015  -0.00004   0.00010   1.92682
   A108       1.90226   0.00000  -0.00002  -0.00003  -0.00005   1.90220
   A109       1.90517   0.00000   0.00005   0.00004   0.00009   1.90526
   A110       1.97736   0.00000   0.00003   0.00000   0.00003   1.97739
   A111       1.87424   0.00000  -0.00001  -0.00001  -0.00002   1.87422
   A112       1.89471   0.00000  -0.00003   0.00001  -0.00002   1.89469
   A113       1.90734   0.00000  -0.00002  -0.00001  -0.00003   1.90731
   A114       1.82547  -0.00002  -0.00054  -0.00027  -0.00082   1.82465
   A115       1.74293   0.00003  -0.00019  -0.00041  -0.00060   1.74233
   A116       1.62135  -0.00003  -0.00032  -0.00010  -0.00041   1.62094
   A117       1.65065   0.00002  -0.00036   0.00014  -0.00022   1.65043
   A118       1.49411   0.00001  -0.00001  -0.00006  -0.00007   1.49404
   A119       1.40519   0.00002   0.00056   0.00040   0.00096   1.40615
   A120       1.50789   0.00003  -0.00016  -0.00001  -0.00017   1.50772
   A121       1.64297   0.00002   0.00012  -0.00018  -0.00007   1.64290
   A122       1.31335  -0.00002   0.00013   0.00023   0.00037   1.31372
   A123       1.58494  -0.00006   0.00043   0.00032   0.00075   1.58569
   A124       1.42742   0.00001   0.00088   0.00036   0.00124   1.42866
   A125       1.59412  -0.00001  -0.00016  -0.00038  -0.00054   1.59358
   A126       1.83645  -0.00001   0.00006   0.00002   0.00008   1.83653
   A127       1.93248   0.00001  -0.00017  -0.00003  -0.00020   1.93228
   A128       1.92281   0.00003  -0.00004   0.00000  -0.00004   1.92277
   A129       1.87699   0.00003  -0.00007   0.00002  -0.00005   1.87694
   A130       1.90418   0.00000   0.00005  -0.00002   0.00003   1.90421
   A131       1.98423  -0.00005   0.00016   0.00001   0.00018   1.98441
   A132       1.92019   0.00002  -0.00016   0.00003  -0.00012   1.92007
   A133       1.92179   0.00001   0.00009   0.00001   0.00010   1.92189
   A134       2.04267  -0.00001  -0.00008  -0.00004  -0.00012   2.04255
   A135       1.85854  -0.00002  -0.00016  -0.00007  -0.00023   1.85830
   A136       1.85100   0.00000   0.00029   0.00008   0.00037   1.85137
   A137       1.85978   0.00000   0.00002  -0.00002  -0.00001   1.85977
   A138       2.38758  -0.00008   0.00063   0.00024   0.00087   2.38845
   A139       2.08715  -0.00005   0.00013   0.00005   0.00018   2.08733
   A140       2.07849   0.00002   0.00010   0.00001   0.00011   2.07859
   A141       2.11719   0.00003  -0.00022  -0.00006  -0.00028   2.11691
   A142       2.09727   0.00000   0.00024   0.00010   0.00034   2.09761
   A143       2.09448  -0.00002  -0.00017  -0.00020  -0.00037   2.09411
   A144       2.07673   0.00001  -0.00004   0.00017   0.00012   2.07685
   A145       1.93110   0.00000   0.00008  -0.00002   0.00006   1.93116
   A146       1.93510   0.00000  -0.00006   0.00002  -0.00004   1.93506
   A147       1.94967   0.00001  -0.00005   0.00003  -0.00002   1.94965
   A148       1.88023   0.00000  -0.00006  -0.00001  -0.00007   1.88016
   A149       1.88181  -0.00001   0.00001  -0.00003  -0.00002   1.88179
   A150       1.88339   0.00001   0.00008   0.00000   0.00009   1.88348
   A151       3.00082   0.00001   0.00083   0.00109   0.00192   3.00274
   A152       3.23066  -0.00001   0.00001   0.00013   0.00014   3.23080
   A153       3.56840   0.00000  -0.00073  -0.00069  -0.00142   3.56698
   A154       3.27200  -0.00001  -0.00068   0.00004  -0.00063   3.27136
   A155       3.13804  -0.00002   0.00012  -0.00005   0.00006   3.13810
   A156       3.24206   0.00001  -0.00057  -0.00026  -0.00082   3.24124
   A157       3.15763   0.00002  -0.00006  -0.00032  -0.00039   3.15724
   A158       3.25208  -0.00004   0.00041   0.00009   0.00050   3.25258
    D1        1.06701   0.00000  -0.00025  -0.00015  -0.00040   1.06661
    D2       -3.09464   0.00000  -0.00023  -0.00012  -0.00035  -3.09499
    D3       -1.04566   0.00000  -0.00023  -0.00014  -0.00037  -1.04603
    D4       -1.04028   0.00000  -0.00026  -0.00015  -0.00042  -1.04069
    D5        1.08127   0.00000  -0.00025  -0.00012  -0.00037   1.08090
    D6        3.13024   0.00000  -0.00025  -0.00014  -0.00039   3.12985
    D7       -3.12925   0.00000  -0.00030  -0.00014  -0.00045  -3.12970
    D8       -1.00771   0.00000  -0.00029  -0.00011  -0.00040  -1.00811
    D9        1.04127   0.00000  -0.00029  -0.00013  -0.00042   1.04085
   D10       -1.19181   0.00001  -0.00096   0.00001  -0.00095  -1.19276
   D11        0.95168   0.00000  -0.00088  -0.00004  -0.00091   0.95077
   D12        3.00738   0.00000  -0.00089  -0.00007  -0.00096   3.00642
   D13        2.96285   0.00000  -0.00096  -0.00002  -0.00098   2.96187
   D14       -1.17684   0.00000  -0.00087  -0.00007  -0.00094  -1.17778
   D15        0.87885   0.00000  -0.00089  -0.00010  -0.00098   0.87787
   D16        0.92781   0.00000  -0.00094  -0.00002  -0.00096   0.92685
   D17        3.07130   0.00000  -0.00086  -0.00007  -0.00093   3.07038
   D18       -1.15619   0.00000  -0.00087  -0.00010  -0.00097  -1.15716
   D19       -0.49500   0.00001   0.00076   0.00102   0.00178  -0.49321
   D20        2.66302   0.00001   0.00087   0.00118   0.00205   2.66507
   D21       -2.66636   0.00000   0.00064   0.00106   0.00170  -2.66466
   D22        0.49166   0.00001   0.00076   0.00121   0.00197   0.49363
   D23        1.61619   0.00002   0.00070   0.00115   0.00186   1.61805
   D24       -1.50898   0.00003   0.00082   0.00131   0.00212  -1.50685
   D25       -3.08012   0.00001   0.00081   0.00011   0.00092  -3.07920
   D26        0.04387   0.00000   0.00068  -0.00005   0.00063   0.04450
   D27       -3.13977  -0.00001  -0.00035   0.00023  -0.00012  -3.13989
   D28        0.01820  -0.00001  -0.00023   0.00038   0.00014   0.01834
   D29       -0.19358   0.00000  -0.00142  -0.00084  -0.00225  -0.19583
   D30       -0.16157   0.00000  -0.00104  -0.00121  -0.00226  -0.16383
   D31        2.03930   0.00000  -0.00129  -0.00096  -0.00225   2.03706
   D32       -1.03949   0.00000   0.00010   0.00004   0.00015  -1.03935
   D33        1.08146   0.00000   0.00003  -0.00001   0.00002   1.08148
   D34        3.10813   0.00000   0.00005   0.00002   0.00007   3.10819
   D35       -3.13028   0.00000   0.00009   0.00004   0.00014  -3.13014
   D36       -1.00933   0.00000   0.00002  -0.00001   0.00001  -1.00931
   D37        1.01734   0.00000   0.00004   0.00002   0.00006   1.01740
   D38        1.06787   0.00000   0.00009   0.00004   0.00013   1.06800
   D39       -3.09436   0.00000   0.00002  -0.00001   0.00001  -3.09435
   D40       -1.06769   0.00000   0.00003   0.00002   0.00005  -1.06764
   D41       -0.10971  -0.00001   0.00095   0.00050   0.00146  -0.10825
   D42        3.01044  -0.00001   0.00057   0.00030   0.00087   3.01131
   D43       -2.22839  -0.00001   0.00100   0.00055   0.00155  -2.22684
   D44        0.89176  -0.00001   0.00061   0.00035   0.00096   0.89272
   D45        2.02165  -0.00001   0.00098   0.00053   0.00151   2.02317
   D46       -1.14139  -0.00001   0.00060   0.00032   0.00092  -1.14046
   D47        3.11761  -0.00001  -0.00044  -0.00006  -0.00049   3.11711
   D48        0.00304   0.00001  -0.00070  -0.00008  -0.00078   0.00226
   D49       -0.00537  -0.00001  -0.00011   0.00012   0.00002  -0.00536
   D50       -3.11994   0.00000  -0.00037   0.00010  -0.00026  -3.12021
   D51       -3.11839   0.00001   0.00038   0.00015   0.00053  -3.11786
   D52        0.00242   0.00000   0.00019   0.00024   0.00043   0.00285
   D53        0.00678   0.00001   0.00008  -0.00001   0.00007   0.00685
   D54        3.12758   0.00000  -0.00011   0.00008  -0.00003   3.12756
   D55        0.00203   0.00001   0.00009  -0.00019  -0.00010   0.00193
   D56       -2.94628   0.00001  -0.00068   0.00090   0.00022  -2.94606
   D57        3.11937   0.00000   0.00033  -0.00018   0.00015   3.11952
   D58        0.17106   0.00000  -0.00044   0.00092   0.00048   0.17154
   D59       -0.00583   0.00000  -0.00003  -0.00011  -0.00014  -0.00597
   D60        3.11205  -0.00001  -0.00023  -0.00004  -0.00027   3.11178
   D61       -3.12657   0.00000   0.00016  -0.00020  -0.00004  -3.12661
   D62       -0.00869  -0.00001  -0.00004  -0.00013  -0.00017  -0.00886
   D63        0.00235   0.00000  -0.00004   0.00018   0.00015   0.00250
   D64        2.93296  -0.00002   0.00060  -0.00102  -0.00042   2.93253
   D65       -3.11539   0.00000   0.00017   0.00011   0.00028  -3.11511
   D66       -0.18478  -0.00001   0.00080  -0.00110  -0.00029  -0.18507
   D67       -1.95284  -0.00002  -0.00079  -0.00074  -0.00153  -1.95437
   D68        1.17272  -0.00003  -0.00073  -0.00041  -0.00114   1.17158
   D69        2.82569  -0.00002  -0.00068  -0.00064  -0.00132   2.82436
   D70       -0.42639   0.00002  -0.00109  -0.00073  -0.00182  -0.42822
   D71        1.42850  -0.00001  -0.00161   0.00062  -0.00099   1.42752
   D72       -1.72912  -0.00002  -0.00154   0.00094  -0.00060  -1.72972
   D73       -0.07615   0.00000  -0.00150   0.00071  -0.00078  -0.07693
   D74        2.95495   0.00003  -0.00191   0.00063  -0.00128   2.95367
   D75       -1.06087   0.00000  -0.00003  -0.00009  -0.00013  -1.06100
   D76        3.09501   0.00000   0.00000  -0.00007  -0.00007   3.09493
   D77        1.07222   0.00000  -0.00002  -0.00008  -0.00010   1.07213
   D78        1.04813   0.00000  -0.00005  -0.00010  -0.00015   1.04798
   D79       -1.07918   0.00000  -0.00002  -0.00007  -0.00009  -1.07927
   D80       -3.10196   0.00000  -0.00004  -0.00008  -0.00012  -3.10208
   D81        3.13761   0.00000  -0.00007  -0.00013  -0.00020   3.13741
   D82        1.01030   0.00000  -0.00004  -0.00010  -0.00014   1.01016
   D83       -1.01248   0.00000  -0.00006  -0.00011  -0.00017  -1.01265
   D84        0.11217  -0.00001  -0.00129  -0.00171  -0.00301   0.10916
   D85       -3.02623  -0.00001  -0.00115  -0.00147  -0.00261  -3.02884
   D86        2.23685   0.00000  -0.00133  -0.00175  -0.00308   2.23377
   D87       -0.90154   0.00000  -0.00118  -0.00150  -0.00268  -0.90422
   D88       -2.01622  -0.00001  -0.00131  -0.00174  -0.00305  -2.01927
   D89        1.12857  -0.00001  -0.00116  -0.00149  -0.00265   1.12592
   D90       -3.13697  -0.00001   0.00013   0.00014   0.00027  -3.13670
   D91       -0.01068   0.00000   0.00034   0.00017   0.00051  -0.01017
   D92        0.00184  -0.00001   0.00000  -0.00007  -0.00007   0.00177
   D93        3.12813   0.00000   0.00021  -0.00005   0.00017   3.12830
   D94        3.13591   0.00001  -0.00014  -0.00007  -0.00021   3.13570
   D95        0.01343   0.00000  -0.00026  -0.00015  -0.00041   0.01302
   D96       -0.00324   0.00001  -0.00003   0.00012   0.00009  -0.00315
   D97       -3.12572   0.00000  -0.00015   0.00004  -0.00011  -3.12584
   D98        0.00024   0.00001   0.00003   0.00000   0.00003   0.00027
   D99        3.06131   0.00002   0.00009  -0.00009   0.00000   3.06131
   D100      -3.12739   0.00000  -0.00017  -0.00003  -0.00019  -3.12758
   D101      -0.06631   0.00001  -0.00010  -0.00012  -0.00022  -0.06654
   D102       0.00357   0.00000   0.00005  -0.00012  -0.00008   0.00349
   D103      -3.11294   0.00000  -0.00003  -0.00011  -0.00014  -3.11308
   D104       3.12601   0.00000   0.00017  -0.00004   0.00013   3.12613
   D105       0.00950   0.00000   0.00009  -0.00003   0.00007   0.00957
   D106      -0.00233  -0.00001  -0.00005   0.00008   0.00003  -0.00230
   D107      -3.05634  -0.00002  -0.00013   0.00020   0.00007  -3.05626
   D108       3.11428  -0.00001   0.00003   0.00006   0.00009   3.11437
   D109       0.06028  -0.00001  -0.00005   0.00018   0.00013   0.06041
   D110       0.32072   0.00001  -0.00100  -0.00001  -0.00100   0.31972
   D111       1.92389  -0.00001  -0.00129  -0.00010  -0.00139   1.92250
   D112      -2.92134   0.00000  -0.00043   0.00025  -0.00018  -2.92152
   D113      -1.31632  -0.00002  -0.00060  -0.00016  -0.00077  -1.31708
   D114      -2.92109   0.00002  -0.00091  -0.00013  -0.00104  -2.92213
   D115      -1.31792   0.00000  -0.00121  -0.00023  -0.00143  -1.31935
   D116       0.12004   0.00000  -0.00034   0.00012  -0.00022   0.11982
   D117       1.72506  -0.00001  -0.00052  -0.00029  -0.00081   1.72425
   D118       0.16596   0.00001   0.00089   0.00077   0.00165   0.16761
   D119      -2.11263   0.00001   0.00141   0.00052   0.00193  -2.11070
   D120       0.01778   0.00000   0.00038   0.00069   0.00107   0.01886
   D121      -1.61705   0.00002   0.00070   0.00086   0.00156  -1.61549
   D122      -3.01988   0.00002  -0.00020   0.00040   0.00021  -3.01967
   D123       1.67211   0.00001   0.00009   0.00088   0.00097   1.67307
   D124      -2.10151   0.00000   0.00048   0.00036   0.00084  -2.10066
   D125       2.54685   0.00002   0.00080   0.00052   0.00132   2.54817
   D126       1.14402   0.00002  -0.00010   0.00007  -0.00002   1.14399
   D127      -0.44718   0.00001   0.00019   0.00055   0.00073  -0.44645
   D128       0.87881  -0.00001  -0.00061  -0.00041  -0.00102   0.87779
   D129      -2.28069   0.00000  -0.00075   0.00007  -0.00069  -2.28138
   D130       0.10057   0.00001   0.00057   0.00018   0.00075   0.10132
   D131      -3.09562   0.00000  -0.00016   0.00009  -0.00006  -3.09569
   D132      -3.02374   0.00000   0.00071  -0.00028   0.00043  -3.02331
   D133       0.06325   0.00000  -0.00002  -0.00037  -0.00039   0.06287
   D134      -1.12073   0.00000   0.00020  -0.00011   0.00009  -1.12064
   D135       0.92143   0.00000   0.00020  -0.00011   0.00009   0.92152
   D136       3.05105   0.00000   0.00024  -0.00010   0.00013   3.05119
   D137       2.00383   0.00000   0.00006   0.00034   0.00040   2.00423
   D138      -2.23719   0.00000   0.00007   0.00034   0.00040  -2.23679
   D139      -0.10757   0.00000   0.00010   0.00035   0.00045  -0.10712
   D140       3.05165  -0.00001  -0.00010   0.00029   0.00018   3.05183
   D141       1.22909   0.00001   0.00042   0.00055   0.00098   1.23007
   D142      -1.48422   0.00001  -0.00031  -0.00015  -0.00046  -1.48468
   D143      -0.18511  -0.00001  -0.00009   0.00016   0.00007  -0.18504
   D144      -0.09934  -0.00002   0.00046   0.00103   0.00148  -0.09786
   D145      -1.58400   0.00001  -0.00050  -0.00028  -0.00078  -1.58478
   D146       0.43412   0.00000  -0.00042  -0.00031  -0.00073   0.43339
   D147       2.51557   0.00001  -0.00035  -0.00024  -0.00059   2.51499
   D148       1.61220   0.00001   0.00023  -0.00019   0.00004   1.61224
   D149      -2.65286   0.00000   0.00031  -0.00023   0.00008  -2.65277
   D150      -0.57141   0.00001   0.00038  -0.00015   0.00023  -0.57117
   D151       0.70061   0.00000   0.00038   0.00069   0.00107   0.70168
   D152      -2.50899   0.00000   0.00058   0.00065   0.00122  -2.50777
   D153      -1.37323   0.00001   0.00028   0.00068   0.00096  -1.37228
   D154       1.70035   0.00000   0.00048   0.00064   0.00111   1.70147
   D155       2.86181   0.00000   0.00031   0.00064   0.00095   2.86275
   D156      -0.34779  -0.00001   0.00051   0.00059   0.00110  -0.34669
   D157       0.86587   0.00000  -0.00058  -0.00051  -0.00109   0.86479
   D158      -2.20238   0.00001  -0.00079  -0.00047  -0.00126  -2.20364
   D159       0.00112   0.00000   0.00001  -0.00009  -0.00008   0.00104
   D160      -2.93931   0.00001   0.00020   0.00014   0.00034  -2.93897
   D161       3.07294  -0.00001   0.00022  -0.00013   0.00009   3.07303
   D162       0.13251   0.00000   0.00042   0.00010   0.00052   0.13303
   D163      -2.64213   0.00000   0.00100   0.00045   0.00145  -2.64069
   D164       0.55868   0.00002   0.00062  -0.00005   0.00057   0.55925
   D165      -1.12571   0.00000   0.00077   0.00028   0.00105  -1.12466
   D166       2.13796  -0.00004   0.00112   0.00038   0.00150   2.13946
   D167      -2.90739  -0.00001  -0.00165  -0.00028  -0.00193  -2.90932
   D168      -0.83677   0.00000  -0.00172  -0.00028  -0.00200  -0.83877
   D169       1.27961  -0.00001  -0.00144  -0.00033  -0.00177   1.27785
   D170       0.43366   0.00000  -0.00146  -0.00005  -0.00151   0.43216
   D171       2.50428   0.00000  -0.00153  -0.00005  -0.00158   2.50270
   D172      -1.66252   0.00000  -0.00125  -0.00010  -0.00135  -1.66387
   D173       3.12523   0.00001   0.00044   0.00076   0.00120   3.12644
   D174      -1.33634  -0.00002  -0.00010   0.00048   0.00038  -1.33596
   D175       1.38058  -0.00002   0.00061   0.00114   0.00175   1.38233
   D176       0.06698   0.00000   0.00047   0.00091   0.00137   0.06836
   D177       1.08121   0.00001  -0.00042   0.00047   0.00005   1.08126
   D178       3.12444   0.00000  -0.00066   0.00041  -0.00025   3.12419
   D179      -1.03221   0.00000  -0.00062   0.00036  -0.00026  -1.03247
   D180      -0.91643   0.00001  -0.00036   0.00045   0.00009  -0.91634
   D181       1.12680   0.00000  -0.00060   0.00039  -0.00021   1.12659
   D182      -3.02984   0.00000  -0.00056   0.00034  -0.00022  -3.03007
   D183      -3.02645   0.00002  -0.00047   0.00045  -0.00003  -3.02648
   D184      -0.98323   0.00000  -0.00071   0.00039  -0.00033  -0.98355
   D185       1.14331   0.00000  -0.00068   0.00034  -0.00034   1.14298
   D186      -3.06185   0.00000  -0.00050   0.00045  -0.00004  -3.06189
   D187      -0.97674   0.00000  -0.00056   0.00044  -0.00011  -0.97686
   D188       1.12466   0.00001  -0.00053   0.00048  -0.00004   1.12462
   D189      -1.05408   0.00000  -0.00042   0.00046   0.00005  -1.05404
   D190       1.03102   0.00000  -0.00048   0.00045  -0.00003   1.03099
   D191       3.13243   0.00001  -0.00045   0.00049   0.00004   3.13247
   D192       1.04063   0.00001  -0.00037   0.00049   0.00012   1.04075
   D193       3.12573   0.00000  -0.00043   0.00048   0.00005   3.12578
   D194      -1.05604   0.00002  -0.00040   0.00052   0.00012  -1.05592
   D195      -2.63400   0.00000   0.00029  -0.00040  -0.00011  -2.63412
   D196       0.53587   0.00000   0.00000  -0.00038  -0.00037   0.53549
   D197       1.49986  -0.00002   0.00032  -0.00048  -0.00017   1.49969
   D198      -1.61346  -0.00002   0.00003  -0.00046  -0.00043  -1.61388
   D199      -0.47552   0.00000   0.00036  -0.00043  -0.00006  -0.47558
   D200       2.69435   0.00001   0.00008  -0.00040  -0.00032   2.69403
   D201      -3.02665  -0.00001  -0.00131  -0.00067  -0.00198  -3.02862
   D202       0.08602  -0.00001  -0.00101  -0.00069  -0.00170   0.08432
   D203       0.01939  -0.00001   0.00060  -0.00069  -0.00009   0.01930
   D204       2.97570  -0.00004   0.00081  -0.00028   0.00052   2.97622
   D205      -3.09342  -0.00001   0.00031  -0.00067  -0.00036  -3.09378
   D206      -0.13712  -0.00004   0.00051  -0.00026   0.00025  -0.13687
         Item               Value     Threshold  Converged?
 Maximum Force            0.000136     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.028816     0.001800     NO 
 RMS     Displacement     0.005539     0.001200     NO 
 Predicted change in Energy=-8.883189D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.601613   -1.248710    0.950711
      2          6           0        6.121172   -0.081661    0.084553
      3          6           0        5.185611    1.145222    0.097786
      4          6           0        3.853261    0.900252   -0.607884
      5          8           0        3.725612    0.070573   -1.554108
      6          8           0        2.824736    1.648055   -0.162442
      7          6           0        2.493954   -4.947143   -1.576570
      8          6           0        1.245012   -4.936503   -2.483176
      9          6           0        0.383375   -3.721624   -2.265525
     10          6           0        0.444693   -2.690128   -1.342787
     11          7           0       -0.722871   -3.412502   -3.077366
     12          6           0       -1.278334   -2.234565   -2.643403
     13          7           0       -0.590681   -1.774398   -1.589795
     14          6           0       -4.535300   -3.399078    2.496383
     15          6           0       -4.868439   -1.906430    2.702027
     16          6           0       -3.940269   -0.990722    1.948882
     17          6           0       -2.929112   -1.230598    1.031285
     18          7           0       -3.968759    0.407162    2.089601
     19          6           0       -3.001020    0.955997    1.281174
     20          7           0       -2.356039   -0.015861    0.625894
     21          1           0        4.630210   -1.601221    0.580037
     22          1           0        5.487341   -0.942452    2.001482
     23          1           0        6.297704   -2.097000    0.926313
     24          1           0        7.114744    0.226170    0.440466
     25          1           0        6.235065   -0.422715   -0.951593
     26          1           0        4.980811    1.482535    1.121813
     27          1           0        5.671677    1.987092   -0.419382
     28          1           0        3.119768   -4.065430   -1.757132
     29          1           0        3.097192   -5.839907   -1.775174
     30          1           0        2.214266   -4.960435   -0.515834
     31          1           0        1.564162   -4.972409   -3.535695
     32          1           0        0.655766   -5.848696   -2.303888
     33          1           0        1.150983   -2.522265   -0.547580
     34          1           0       -1.043368   -3.960970   -3.865424
     35          1           0       -2.124071   -1.746148   -3.099130
     36          1           0       -4.617303   -3.682991    1.439948
     37          1           0       -3.518655   -3.628856    2.837216
     38          1           0       -5.232414   -4.024063    3.065263
     39          1           0       -4.822513   -1.671051    3.776034
     40          1           0       -5.906804   -1.721118    2.387823
     41          1           0       -2.571950   -2.172924    0.651304
     42          1           0       -4.589126    0.923328    2.700438
     43          1           0       -2.776721    2.007092    1.203689
     44          8           0        0.922620    0.972845   -1.503877
     45          1           0        1.410492    0.424240   -2.155386
     46          1           0        1.835178    1.369719   -0.785536
     47          6           0       -2.766278    1.971142   -2.341813
     48          8           0       -2.102373    0.903360   -2.166473
     49          7           0       -2.187297    3.205147   -2.276945
     50          6           0       -0.745207    3.409785   -2.125030
     51          6           0       -0.268685    3.513154   -0.669565
     52          8           0       -0.753787    2.755002    0.235581
     53          7           0        0.737087    4.387870   -0.443859
     54          1           0       -0.212113    2.528846   -2.510471
     55          1           0       -0.450688    4.293069   -2.702680
     56          1           0       -2.779710    4.019970   -2.386017
     57          1           0        1.104545    4.909561   -1.232058
     58          6           0        1.493646    4.451590    0.821825
     59          1           0        2.074527    5.378121    0.838459
     60          1           0        0.796284    4.460454    1.665651
     61          1           0        2.167192    3.588780    0.891563
     62          6           0       -4.248644    1.919698   -2.657646
     63          1           0       -4.389866    1.428682   -3.627600
     64          1           0       -4.755540    1.307942   -1.904448
     65          1           0       -4.717690    2.908074   -2.695918
     66         30           0       -0.676720    0.102940   -0.663530
     67          6           0        1.859643   -0.361498    4.499300
     68          1           0        2.103057    0.701233    4.657770
     69          1           0        2.673133   -0.918828    4.982466
     70          6           0        1.886483   -0.710007    2.992795
     71          1           0        2.895962   -0.547334    2.586635
     72          1           0        1.660644   -1.772351    2.847664
     73          8           0        0.491202   -0.486848    1.024639
     74          6           0        0.937308    0.063422    2.086219
     75          7           0        0.609755    1.337577    2.409237
     76          1           0        1.005320    1.770918    3.232285
     77          1           0        0.092791    1.919187    1.740803
     78          6           0        0.525421   -0.711321    5.193592
     79          1           0        0.315484   -1.785739    5.109878
     80          1           0        0.562703   -0.460482    6.260845
     81          1           0       -0.318715   -0.168323    4.748283
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0933260      0.0765180      0.0696567
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.3716407800 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33017 LenP2D=  118767.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000491   -0.000213   -0.000002 Ang=  -0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98562157     A.U. after    9 cycles
            NFock=  9  Conv=0.34D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33017 LenP2D=  118767.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000014927    0.000036545   -0.000004210
      3        6          -0.000020542   -0.000029119    0.000017610
      4        6          -0.000064789   -0.000062626    0.000107498
      5        8          -0.000046204   -0.000013252   -0.000067160
      6        8           0.000087633   -0.000006183    0.000003964
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000014107   -0.000008883    0.000010265
      9        6          -0.000045589    0.000015865    0.000014795
     10        6           0.000056864   -0.000000559   -0.000038272
     11        7          -0.000009058    0.000024676    0.000020921
     12        6           0.000017455    0.000015303   -0.000012174
     13        7           0.000046017   -0.000015870   -0.000003967
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001228   -0.000009955    0.000005338
     16        6           0.000007755    0.000016090   -0.000003662
     17        6          -0.000002962   -0.000056386    0.000011623
     18        7           0.000013360    0.000022602    0.000015500
     19        6           0.000007248   -0.000054805    0.000010258
     20        7          -0.000016592    0.000085779   -0.000011949
     21        1          -0.000009908    0.000005554   -0.000006295
     22        1           0.000005160    0.000001592    0.000002093
     23        1           0.000000343    0.000009449   -0.000001085
     24        1          -0.000002033    0.000000692   -0.000000118
     25        1          -0.000004361   -0.000006414    0.000000185
     26        1           0.000002064    0.000000401   -0.000003603
     27        1           0.000019074    0.000019782   -0.000018267
     28        1           0.000007030   -0.000004313   -0.000003157
     29        1           0.000001699   -0.000000125   -0.000004217
     30        1          -0.000000625   -0.000000353   -0.000001361
     31        1           0.000006372   -0.000007260   -0.000000774
     32        1          -0.000001898    0.000003255   -0.000010325
     33        1          -0.000019795   -0.000006258    0.000014648
     34        1           0.000001196   -0.000006499   -0.000004377
     35        1          -0.000002028   -0.000003140   -0.000004388
     36        1          -0.000001246    0.000002839   -0.000001577
     37        1           0.000003803   -0.000001413    0.000000962
     38        1          -0.000002742    0.000003506   -0.000001604
     39        1          -0.000001377   -0.000004078    0.000002020
     40        1          -0.000002229    0.000003030   -0.000002684
     41        1          -0.000012596    0.000008546   -0.000010055
     42        1          -0.000000850   -0.000004821   -0.000002070
     43        1          -0.000006746    0.000005071   -0.000006966
     44        8           0.000000079   -0.000045119   -0.000070399
     45        1           0.000065432    0.000047650    0.000021384
     46        1          -0.000079514    0.000034339   -0.000035789
     47        6           0.000010795    0.000086693   -0.000042224
     48        8          -0.000061019   -0.000065556   -0.000004582
     49        7           0.000038637   -0.000054093    0.000005582
     50        6          -0.000036769    0.000011379    0.000004165
     51        6          -0.000002552    0.000042585   -0.000040550
     52        8           0.000020754   -0.000110451    0.000110905
     53        7           0.000028863   -0.000020310    0.000034105
     54        1           0.000001091   -0.000003335   -0.000009179
     55        1           0.000009771   -0.000007477    0.000002425
     56        1          -0.000002567    0.000004980    0.000010559
     57        1          -0.000001329   -0.000000990   -0.000002796
     58        6          -0.000031503    0.000021415   -0.000049324
     59        1           0.000003972    0.000006931    0.000012582
     60        1          -0.000004075   -0.000014374    0.000012605
     61        1           0.000020075   -0.000012655   -0.000004221
     62        6           0.000001884   -0.000007152    0.000012572
     63        1           0.000003677   -0.000000667   -0.000001046
     64        1          -0.000004892    0.000001688   -0.000000031
     65        1          -0.000001583    0.000000077   -0.000001966
     66       30           0.000070358    0.000128546    0.000010129
     67        6          -0.000029764    0.000038964    0.000018925
     68        1           0.000001146   -0.000074017    0.000014079
     69        1           0.000021930    0.000025643   -0.000007163
     70        6           0.000029576    0.000031374   -0.000067382
     71        1           0.000011802   -0.000018286    0.000028003
     72        1           0.000002025   -0.000005512    0.000001903
     73        8          -0.000108782   -0.000115863    0.000003949
     74        6           0.000034873    0.000136089   -0.000038288
     75        7           0.000065897    0.000071333   -0.000033387
     76        1           0.000021244   -0.000036853    0.000054223
     77        1          -0.000098268   -0.000056208   -0.000021624
     78        6          -0.000005649   -0.000018841   -0.000002796
     79        1          -0.000011800    0.000054847   -0.000006807
     80        1           0.000003605    0.000003854    0.000053494
     81        1          -0.000015928   -0.000037870    0.000001254
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000136089 RMS     0.000033507

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000129256 RMS     0.000020263
 Search for a local minimum.
 Step number  50 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
 DE=  1.23D-06 DEPred=-8.88D-07 R=-1.39D+00
 Trust test=-1.39D+00 RLast= 2.00D-02 DXMaxT set to 3.15D-01
 ITU= -1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00091   0.00123   0.00166   0.00190   0.00227
     Eigenvalues ---    0.00230   0.00232   0.00235   0.00261   0.00323
     Eigenvalues ---    0.00368   0.00417   0.00442   0.00513   0.00553
     Eigenvalues ---    0.00577   0.00799   0.00930   0.01022   0.01046
     Eigenvalues ---    0.01103   0.01278   0.01350   0.01413   0.01499
     Eigenvalues ---    0.01560   0.01668   0.01761   0.01805   0.01825
     Eigenvalues ---    0.01906   0.01964   0.02013   0.02119   0.02209
     Eigenvalues ---    0.02233   0.02256   0.02272   0.02345   0.02609
     Eigenvalues ---    0.02652   0.02878   0.03132   0.03379   0.03460
     Eigenvalues ---    0.03481   0.03509   0.03641   0.03912   0.04030
     Eigenvalues ---    0.04107   0.04186   0.04212   0.04456   0.04726
     Eigenvalues ---    0.04813   0.05017   0.05157   0.05307   0.05384
     Eigenvalues ---    0.05391   0.05407   0.05419   0.05440   0.05478
     Eigenvalues ---    0.05499   0.05501   0.05531   0.05578   0.05717
     Eigenvalues ---    0.06004   0.06523   0.06796   0.06909   0.06971
     Eigenvalues ---    0.07330   0.07495   0.07582   0.07819   0.08332
     Eigenvalues ---    0.08398   0.08572   0.08784   0.09217   0.09355
     Eigenvalues ---    0.09401   0.09445   0.09516   0.09702   0.09830
     Eigenvalues ---    0.10151   0.10387   0.10665   0.10695   0.12191
     Eigenvalues ---    0.12473   0.12577   0.12872   0.12908   0.13123
     Eigenvalues ---    0.13477   0.13540   0.13986   0.14431   0.14943
     Eigenvalues ---    0.15590   0.15794   0.15874   0.15954   0.15961
     Eigenvalues ---    0.15975   0.15987   0.15993   0.15994   0.15995
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16005   0.16014   0.16016   0.16020   0.16026
     Eigenvalues ---    0.16048   0.16062   0.16095   0.16126   0.16147
     Eigenvalues ---    0.16219   0.16332   0.16782   0.17476   0.18396
     Eigenvalues ---    0.20367   0.21065   0.21529   0.21641   0.21853
     Eigenvalues ---    0.22082   0.22193   0.22494   0.22611   0.22826
     Eigenvalues ---    0.22926   0.23358   0.23537   0.23678   0.24073
     Eigenvalues ---    0.24355   0.24819   0.25045   0.25135   0.26121
     Eigenvalues ---    0.26915   0.27867   0.27937   0.28096   0.28236
     Eigenvalues ---    0.28354   0.28621   0.29493   0.29701   0.30694
     Eigenvalues ---    0.31593   0.31769   0.32207   0.32447   0.33338
     Eigenvalues ---    0.33595   0.33637   0.33669   0.33673   0.33758
     Eigenvalues ---    0.33769   0.33781   0.33859   0.33980   0.33990
     Eigenvalues ---    0.34034   0.34041   0.34054   0.34069   0.34096
     Eigenvalues ---    0.34113   0.34131   0.34166   0.34181   0.34287
     Eigenvalues ---    0.34299   0.34301   0.34333   0.34352   0.34774
     Eigenvalues ---    0.35219   0.35524   0.36283   0.36304   0.36321
     Eigenvalues ---    0.36352   0.37044   0.37150   0.37240   0.37263
     Eigenvalues ---    0.37348   0.37585   0.39148   0.39536   0.40116
     Eigenvalues ---    0.40908   0.42464   0.42643   0.45163   0.45228
     Eigenvalues ---    0.45474   0.45560   0.45606   0.45622   0.47885
     Eigenvalues ---    0.48462   0.48867   0.49099   0.49245   0.50208
     Eigenvalues ---    0.54695   0.54950   0.55527   0.56461   0.62276
     Eigenvalues ---    0.72111   0.72895   0.75233   0.796461000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-4.16328793D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.08507   -0.56759   -1.21343    0.45930    0.23665
 Iteration  1 RMS(Cart)=  0.00994664 RMS(Int)=  0.00000889
 Iteration  2 RMS(Cart)=  0.00002781 RMS(Int)=  0.00000156
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000156
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00002   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00001   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695  -0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203  -0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91666   0.00001   0.00007   0.00000   0.00007   2.91673
    R2        2.07465  -0.00001   0.00000   0.00000   0.00001   2.07465
    R3        2.07953   0.00000  -0.00001   0.00000  -0.00001   2.07953
    R4        2.07417  -0.00001  -0.00002  -0.00001  -0.00003   2.07414
    R5        2.91575  -0.00003  -0.00007  -0.00006  -0.00012   2.91563
    R6        2.07751   0.00000  -0.00002   0.00001  -0.00001   2.07750
    R7        2.07258   0.00000   0.00001   0.00000   0.00000   2.07258
    R8        2.88648  -0.00001   0.00003  -0.00002   0.00001   2.88649
    R9        2.07384   0.00000   0.00004   0.00000   0.00004   2.07388
   R10        2.08082   0.00000   0.00000   0.00000   0.00000   2.08082
   R11        2.39034  -0.00006  -0.00031  -0.00010  -0.00041   2.38992
   R12        2.54622   0.00007   0.00033   0.00011   0.00044   2.54666
   R13        4.56923   0.00005   0.01044   0.00520   0.01564   4.58487
   R14        2.27156  -0.00006  -0.00349  -0.00074  -0.00423   2.26733
   R15        2.91649   0.00002  -0.00006   0.00002  -0.00004   2.91645
   R16        2.07153  -0.00001   0.00000   0.00000  -0.00001   2.07152
   R17        2.07041   0.00000   0.00002   0.00000   0.00002   2.07042
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07317
   R19        2.84448   0.00001  -0.00004   0.00001  -0.00003   2.84445
   R20        2.07951   0.00000   0.00002   0.00000   0.00002   2.07952
   R21        2.07994   0.00000   0.00001   0.00000   0.00001   2.07995
   R22        2.61793   0.00000  -0.00005   0.00001  -0.00004   2.61789
   R23        2.65802   0.00002   0.00000   0.00001   0.00000   2.65803
   R24        2.65342   0.00000   0.00009  -0.00001   0.00008   2.65350
   R25        2.03475   0.00000   0.00000   0.00000   0.00000   2.03475
   R26        2.59409   0.00001   0.00006   0.00003   0.00009   2.59419
   R27        1.91280   0.00000   0.00000   0.00000  -0.00001   1.91280
   R28        2.53160  -0.00001  -0.00005  -0.00002  -0.00007   2.53154
   R29        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R30        3.95931  -0.00002   0.00090   0.00041   0.00131   3.96062
   R31        2.91610  -0.00001   0.00002  -0.00002   0.00000   2.91611
   R32        2.07301   0.00000   0.00000   0.00000   0.00000   2.07301
   R33        2.07227   0.00000   0.00002   0.00000   0.00002   2.07230
   R34        2.07026   0.00000  -0.00001   0.00000  -0.00001   2.07025
   R35        2.84543   0.00000   0.00001  -0.00001   0.00000   2.84543
   R36        2.07956   0.00000   0.00000   0.00001   0.00001   2.07957
   R37        2.07979   0.00000  -0.00001   0.00000  -0.00001   2.07978
   R38        2.61982   0.00001  -0.00004   0.00002  -0.00003   2.61979
   R39        2.65552   0.00000   0.00014  -0.00001   0.00013   2.65565
   R40        2.65124   0.00003  -0.00001  -0.00001  -0.00002   2.65122
   R41        2.03523  -0.00001   0.00000  -0.00001  -0.00001   2.03523
   R42        2.59883  -0.00001  -0.00002   0.00002   0.00000   2.59883
   R43        1.91265   0.00000   0.00000   0.00000   0.00000   1.91265
   R44        2.52821  -0.00002  -0.00004  -0.00003  -0.00008   2.52814
   R45        2.03628   0.00001   0.00000   0.00000   0.00000   2.03628
   R46        4.00731  -0.00001  -0.00071   0.00005  -0.00065   4.00666
   R47        1.85487   0.00000  -0.00011  -0.00007  -0.00018   1.85469
   R48        2.31928   0.00002   0.00334   0.00123   0.00457   2.32385
   R49        3.78927  -0.00002   0.00009   0.00002   0.00012   3.78939
   R50        2.39904   0.00004  -0.00003  -0.00001  -0.00004   2.39900
   R51        2.57876  -0.00006   0.00010   0.00002   0.00012   2.57888
   R52        2.86579   0.00000   0.00003   0.00000   0.00003   2.86582
   R53        4.19672  -0.00005   0.00181   0.00068   0.00250   4.19922
   R54        2.76739   0.00002   0.00004   0.00005   0.00009   2.76747
   R55        1.91487   0.00000   0.00000   0.00000   0.00000   1.91486
   R56        2.90068  -0.00001  -0.00005  -0.00006  -0.00010   2.90057
   R57        2.07767   0.00000  -0.00003   0.00003   0.00000   2.07767
   R58        2.07062  -0.00001  -0.00001  -0.00001  -0.00001   2.07060
   R59        2.41220  -0.00001  -0.00008   0.00009   0.00001   2.41221
   R60        2.55473  -0.00002   0.00019  -0.00007   0.00012   2.55485
   R61        5.29386  -0.00011  -0.00731  -0.00658  -0.01389   5.27996
   R62        1.91641   0.00000  -0.00001   0.00000  -0.00001   1.91640
   R63        2.78912   0.00003  -0.00003   0.00003   0.00001   2.78913
   R64        2.06677   0.00000   0.00004  -0.00001   0.00003   2.06681
   R65        2.06874  -0.00001   0.00000  -0.00001  -0.00001   2.06873
   R66        2.07265   0.00000  -0.00003   0.00001  -0.00002   2.07263
   R67        2.07169   0.00000   0.00001   0.00000   0.00001   2.07170
   R68        2.06879   0.00000   0.00000  -0.00001   0.00000   2.06879
   R69        2.06867   0.00000   0.00001   0.00000   0.00001   2.06868
   R70        4.03615   0.00005  -0.00076   0.00038  -0.00039   4.03576
   R71        2.08193  -0.00007   0.00013  -0.00005   0.00008   2.08200
   R72        2.07511  -0.00003   0.00001  -0.00002  -0.00001   2.07511
   R73        2.92251  -0.00007   0.00005  -0.00001   0.00003   2.92254
   R74        2.91812  -0.00004  -0.00006   0.00000  -0.00006   2.91806
   R75        2.07911  -0.00001   0.00009  -0.00002   0.00008   2.07918
   R76        2.07064   0.00001   0.00008   0.00000   0.00008   2.07073
   R77        2.87897  -0.00002  -0.00011   0.00003  -0.00008   2.87889
   R78        2.41172   0.00002   0.00000  -0.00009  -0.00009   2.41163
   R79        2.55993  -0.00002  -0.00002   0.00008   0.00006   2.55999
   R80        1.91009  -0.00007   0.00003  -0.00003  -0.00001   1.91008
   R81        1.93854  -0.00010   0.00021  -0.00008   0.00012   1.93866
   R82        2.07479  -0.00006   0.00010  -0.00003   0.00007   2.07486
   R83        2.07297  -0.00005   0.00004  -0.00002   0.00002   2.07299
   R84        2.07501  -0.00003   0.00003  -0.00001   0.00001   2.07503
    A1        1.92961   0.00000  -0.00010   0.00005  -0.00005   1.92956
    A2        1.93947   0.00000  -0.00005   0.00000  -0.00005   1.93942
    A3        1.93738  -0.00001   0.00005  -0.00003   0.00002   1.93740
    A4        1.89639   0.00000   0.00007   0.00000   0.00007   1.89646
    A5        1.88124   0.00000  -0.00002   0.00000  -0.00002   1.88122
    A6        1.87777   0.00000   0.00005  -0.00001   0.00004   1.87780
    A7        1.97395   0.00000  -0.00001  -0.00002  -0.00003   1.97392
    A8        1.91163   0.00001  -0.00004   0.00005   0.00001   1.91164
    A9        1.90710  -0.00001  -0.00002  -0.00003  -0.00005   1.90705
   A10        1.89924   0.00000   0.00004   0.00002   0.00006   1.89930
   A11        1.89477   0.00001   0.00006  -0.00003   0.00004   1.89481
   A12        1.87452   0.00000  -0.00003   0.00000  -0.00003   1.87449
   A13        1.97949   0.00001   0.00023   0.00001   0.00024   1.97972
   A14        1.94503   0.00000   0.00005  -0.00003   0.00002   1.94505
   A15        1.91373   0.00001   0.00021   0.00004   0.00025   1.91398
   A16        1.89400  -0.00001  -0.00016   0.00001  -0.00015   1.89384
   A17        1.86573  -0.00001  -0.00013  -0.00001  -0.00014   1.86559
   A18        1.86047  -0.00001  -0.00023  -0.00002  -0.00025   1.86022
   A19        2.13982   0.00004   0.00049   0.00012   0.00060   2.14042
   A20        2.00876  -0.00005  -0.00043  -0.00019  -0.00062   2.00814
   A21        2.13448   0.00001  -0.00006   0.00007   0.00001   2.13449
   A22        1.75860  -0.00003  -0.00080  -0.00042  -0.00122   1.75739
   A23        1.90554   0.00003   0.00070   0.00042   0.00112   1.90666
   A24        1.93873   0.00000   0.00004  -0.00001   0.00003   1.93876
   A25        1.92271   0.00000   0.00004   0.00000   0.00004   1.92275
   A26        1.94094   0.00000  -0.00002  -0.00001  -0.00003   1.94091
   A27        1.88728   0.00000  -0.00002   0.00002   0.00000   1.88728
   A28        1.89078   0.00000  -0.00003  -0.00001  -0.00004   1.89074
   A29        1.88154   0.00000  -0.00001   0.00001   0.00000   1.88154
   A30        1.96477   0.00001  -0.00018   0.00003  -0.00015   1.96462
   A31        1.90385   0.00000   0.00004  -0.00001   0.00004   1.90389
   A32        1.90904   0.00000   0.00009  -0.00003   0.00005   1.90910
   A33        1.90779   0.00000  -0.00003   0.00002  -0.00001   1.90778
   A34        1.91654  -0.00001   0.00011  -0.00001   0.00011   1.91665
   A35        1.85878   0.00000  -0.00002  -0.00001  -0.00003   1.85876
   A36        2.30760   0.00001  -0.00015   0.00002  -0.00014   2.30746
   A37        2.14615   0.00000   0.00010   0.00001   0.00012   2.14626
   A38        1.82928  -0.00001   0.00004  -0.00002   0.00002   1.82930
   A39        1.91323   0.00000   0.00000   0.00002   0.00001   1.91324
   A40        2.26143  -0.00002   0.00008  -0.00010  -0.00002   2.26141
   A41        2.10823   0.00002  -0.00007   0.00008   0.00001   2.10823
   A42        1.90114   0.00000  -0.00004   0.00001  -0.00004   1.90110
   A43        2.18868  -0.00001   0.00003   0.00000   0.00003   2.18870
   A44        2.19317   0.00000   0.00001   0.00000   0.00001   2.19318
   A45        1.91312  -0.00001   0.00004  -0.00001   0.00003   1.91315
   A46        2.18064   0.00001  -0.00013   0.00002  -0.00011   2.18053
   A47        2.18916   0.00000   0.00008  -0.00002   0.00007   2.18923
   A48        1.86799   0.00001  -0.00003   0.00000  -0.00003   1.86796
   A49        2.13752   0.00000  -0.00078  -0.00010  -0.00088   2.13664
   A50        2.25802  -0.00001   0.00069   0.00004   0.00074   2.25876
   A51        1.94179   0.00000  -0.00002   0.00000  -0.00003   1.94176
   A52        1.94057   0.00000  -0.00001   0.00000   0.00000   1.94057
   A53        1.92330   0.00000   0.00003   0.00000   0.00003   1.92333
   A54        1.89061   0.00000  -0.00001   0.00000  -0.00001   1.89060
   A55        1.88059   0.00000   0.00006   0.00004   0.00010   1.88069
   A56        1.88493   0.00000  -0.00006  -0.00004  -0.00009   1.88484
   A57        1.96982   0.00001  -0.00008  -0.00002  -0.00009   1.96972
   A58        1.90492   0.00000  -0.00002  -0.00003  -0.00004   1.90488
   A59        1.90552   0.00000   0.00005   0.00003   0.00007   1.90559
   A60        1.90960   0.00000   0.00002   0.00000   0.00003   1.90963
   A61        1.91387  -0.00001   0.00000   0.00001   0.00002   1.91389
   A62        1.85666   0.00000   0.00002   0.00000   0.00002   1.85668
   A63        2.31235   0.00001   0.00003  -0.00006  -0.00003   2.31232
   A64        2.14406  -0.00001  -0.00001   0.00003   0.00002   2.14408
   A65        1.82677   0.00000  -0.00003   0.00003   0.00000   1.82677
   A66        1.91704  -0.00001   0.00003  -0.00002   0.00001   1.91705
   A67        2.24822   0.00001   0.00010   0.00003   0.00013   2.24835
   A68        2.11783   0.00000  -0.00012  -0.00002  -0.00014   2.11769
   A69        1.90060   0.00000  -0.00004  -0.00004  -0.00008   1.90052
   A70        2.18974   0.00000   0.00000   0.00001   0.00001   2.18975
   A71        2.19267   0.00000   0.00004   0.00003   0.00008   2.19275
   A72        1.91480   0.00002   0.00003   0.00004   0.00006   1.91487
   A73        2.18711  -0.00001   0.00004  -0.00009  -0.00005   2.18706
   A74        2.18098  -0.00001  -0.00007   0.00006  -0.00001   2.18097
   A75        1.86556  -0.00001   0.00001   0.00000   0.00001   1.86556
   A76        2.15038  -0.00003  -0.00012   0.00004  -0.00008   2.15030
   A77        2.26387   0.00004   0.00015  -0.00006   0.00009   2.26395
   A78        1.77180  -0.00001   0.00090   0.00045   0.00136   1.77316
   A79        2.01766   0.00000  -0.00080  -0.00004  -0.00083   2.01683
   A80        2.08065   0.00001  -0.00067  -0.00006  -0.00073   2.07992
   A81        1.97425   0.00003  -0.00313  -0.00132  -0.00445   1.96980
   A82        2.13192   0.00001   0.00005  -0.00007  -0.00002   2.13190
   A83        2.10763  -0.00001   0.00007   0.00003   0.00010   2.10773
   A84        2.04351   0.00001  -0.00012   0.00003  -0.00008   2.04342
   A85        2.39253   0.00000  -0.00130  -0.00062  -0.00192   2.39062
   A86        2.15208   0.00001   0.00006  -0.00008  -0.00002   2.15206
   A87        2.06462   0.00000  -0.00007   0.00005  -0.00001   2.06460
   A88        2.06520  -0.00001  -0.00005   0.00002  -0.00003   2.06518
   A89        1.99707  -0.00002   0.00016  -0.00006   0.00010   1.99717
   A90        1.90619   0.00001   0.00006   0.00004   0.00010   1.90629
   A91        1.89932  -0.00001  -0.00010   0.00002  -0.00007   1.89925
   A92        1.80889  -0.00001  -0.00008  -0.00009  -0.00017   1.80872
   A93        1.94137   0.00002  -0.00024   0.00011  -0.00013   1.94124
   A94        1.90790   0.00000   0.00021  -0.00004   0.00018   1.90808
   A95        2.11109  -0.00002   0.00026  -0.00015   0.00011   2.11120
   A96        2.01844   0.00002  -0.00012   0.00017   0.00005   2.01849
   A97        2.15153   0.00000  -0.00012  -0.00004  -0.00016   2.15137
   A98        1.90100   0.00004   0.00129   0.00110   0.00239   1.90340
   A99        2.06310   0.00000   0.00003  -0.00003   0.00000   2.06310
   A100       2.15611   0.00000  -0.00016   0.00004  -0.00013   2.15598
   A101       2.04717   0.00000   0.00001   0.00000   0.00001   2.04718
   A102       1.89850  -0.00001  -0.00002   0.00001  -0.00001   1.89849
   A103       1.91221   0.00000   0.00015   0.00001   0.00016   1.91237
   A104       1.91277  -0.00001   0.00008  -0.00007   0.00001   1.91278
   A105       1.89626   0.00002  -0.00015   0.00004  -0.00011   1.89615
   A106       1.91697   0.00002  -0.00024   0.00009  -0.00015   1.91682
   A107       1.92682  -0.00001   0.00016  -0.00007   0.00010   1.92692
   A108       1.90220   0.00001  -0.00003   0.00004   0.00001   1.90221
   A109       1.90526  -0.00001   0.00010  -0.00004   0.00006   1.90532
   A110       1.97739   0.00000   0.00002  -0.00001   0.00001   1.97740
   A111       1.87422   0.00000  -0.00002   0.00000  -0.00002   1.87420
   A112       1.89469   0.00000  -0.00003   0.00000  -0.00003   1.89466
   A113       1.90731   0.00000  -0.00004   0.00001  -0.00003   1.90727
   A114       1.82465  -0.00002  -0.00118  -0.00062  -0.00180   1.82285
   A115       1.74233   0.00001  -0.00068  -0.00095  -0.00163   1.74070
   A116       1.62094  -0.00002  -0.00082  -0.00057  -0.00139   1.61955
   A117       1.65043   0.00003  -0.00027  -0.00006  -0.00034   1.65009
   A118       1.49404  -0.00001   0.00019  -0.00012   0.00006   1.49411
   A119       1.40615  -0.00002   0.00135   0.00076   0.00211   1.40826
   A120       1.50772   0.00005   0.00003   0.00004   0.00007   1.50779
   A121       1.64290   0.00003   0.00001   0.00026   0.00027   1.64317
   A122       1.31372   0.00003   0.00044   0.00078   0.00122   1.31494
   A123       1.58569  -0.00007   0.00046   0.00029   0.00074   1.58644
   A124       1.42866  -0.00001   0.00148   0.00070   0.00218   1.43083
   A125       1.59358   0.00000  -0.00036  -0.00002  -0.00037   1.59321
   A126       1.83653  -0.00002   0.00008  -0.00004   0.00004   1.83656
   A127       1.93228   0.00002  -0.00023   0.00008  -0.00016   1.93212
   A128       1.92277   0.00003   0.00001   0.00002   0.00003   1.92280
   A129       1.87694   0.00004   0.00002   0.00006   0.00009   1.87703
   A130       1.90421   0.00001   0.00004   0.00000   0.00004   1.90425
   A131       1.98441  -0.00008   0.00009  -0.00012  -0.00003   1.98438
   A132       1.92007   0.00002  -0.00006   0.00011   0.00005   1.92012
   A133       1.92189  -0.00001   0.00014  -0.00006   0.00008   1.92197
   A134       2.04255   0.00002  -0.00014  -0.00001  -0.00015   2.04240
   A135       1.85830  -0.00001  -0.00043   0.00001  -0.00042   1.85788
   A136       1.85137  -0.00003   0.00045  -0.00001   0.00044   1.85181
   A137       1.85977   0.00000   0.00001  -0.00003  -0.00002   1.85975
   A138       2.38845  -0.00013   0.00093   0.00037   0.00131   2.38976
   A139       2.08733  -0.00008   0.00017   0.00000   0.00017   2.08751
   A140       2.07859   0.00002   0.00022   0.00000   0.00022   2.07882
   A141       2.11691   0.00006  -0.00039   0.00000  -0.00039   2.11652
   A142       2.09761  -0.00002   0.00040   0.00005   0.00045   2.09806
   A143       2.09411  -0.00001  -0.00053  -0.00029  -0.00081   2.09329
   A144       2.07685   0.00002   0.00014   0.00025   0.00039   2.07725
   A145       1.93116  -0.00001   0.00005  -0.00003   0.00002   1.93118
   A146       1.93506   0.00000  -0.00002   0.00005   0.00003   1.93509
   A147       1.94965   0.00002  -0.00001  -0.00001  -0.00002   1.94963
   A148       1.88016   0.00001  -0.00008   0.00002  -0.00007   1.88009
   A149       1.88179  -0.00001  -0.00009  -0.00001  -0.00010   1.88169
   A150       1.88348   0.00000   0.00016  -0.00002   0.00014   1.88362
   A151       3.00274  -0.00004   0.00181   0.00061   0.00242   3.00516
   A152       3.23080  -0.00004   0.00017   0.00014   0.00031   3.23111
   A153       3.56698  -0.00001  -0.00186  -0.00157  -0.00343   3.56355
   A154       3.27136   0.00000  -0.00109  -0.00064  -0.00173   3.26964
   A155       3.13810  -0.00002   0.00032  -0.00026   0.00005   3.13816
   A156       3.24124   0.00003  -0.00068  -0.00010  -0.00078   3.24046
   A157       3.15724   0.00001  -0.00024  -0.00019  -0.00043   3.15681
   A158       3.25258  -0.00003   0.00018   0.00031   0.00048   3.25306
    D1        1.06661   0.00000  -0.00032  -0.00001  -0.00033   1.06628
    D2       -3.09499   0.00000  -0.00031   0.00004  -0.00027  -3.09525
    D3       -1.04603   0.00000  -0.00038   0.00006  -0.00032  -1.04636
    D4       -1.04069   0.00000  -0.00031  -0.00003  -0.00035  -1.04104
    D5        1.08090   0.00000  -0.00030   0.00002  -0.00029   1.08061
    D6        3.12985   0.00000  -0.00038   0.00003  -0.00034   3.12951
    D7       -3.12970   0.00000  -0.00038   0.00000  -0.00038  -3.13007
    D8       -1.00811   0.00000  -0.00037   0.00005  -0.00031  -1.00842
    D9        1.04085   0.00000  -0.00044   0.00007  -0.00037   1.04048
   D10       -1.19276   0.00001  -0.00163   0.00065  -0.00098  -1.19374
   D11        0.95077   0.00000  -0.00164   0.00065  -0.00099   0.94978
   D12        3.00642   0.00000  -0.00176   0.00064  -0.00112   3.00529
   D13        2.96187   0.00000  -0.00160   0.00059  -0.00101   2.96086
   D14       -1.17778   0.00000  -0.00161   0.00059  -0.00102  -1.17880
   D15        0.87787   0.00000  -0.00173   0.00057  -0.00116   0.87671
   D16        0.92685   0.00000  -0.00162   0.00059  -0.00103   0.92582
   D17        3.07038   0.00000  -0.00163   0.00058  -0.00104   3.06933
   D18       -1.15716   0.00000  -0.00175   0.00057  -0.00118  -1.15834
   D19       -0.49321   0.00001   0.00344   0.00075   0.00419  -0.48902
   D20        2.66507   0.00001   0.00380   0.00058   0.00438   2.66945
   D21       -2.66466   0.00000   0.00334   0.00077   0.00411  -2.66055
   D22        0.49363   0.00000   0.00370   0.00060   0.00431   0.49793
   D23        1.61805   0.00002   0.00375   0.00080   0.00455   1.62260
   D24       -1.50685   0.00002   0.00412   0.00063   0.00474  -1.50211
   D25       -3.07920   0.00000   0.00126   0.00053   0.00179  -3.07741
   D26        0.04450   0.00000   0.00086   0.00071   0.00158   0.04608
   D27       -3.13989  -0.00002  -0.00007  -0.00048  -0.00055  -3.14044
   D28        0.01834  -0.00002   0.00029  -0.00065  -0.00037   0.01798
   D29       -0.19583   0.00000  -0.00305  -0.00102  -0.00407  -0.19990
   D30       -0.16383   0.00001  -0.00286  -0.00055  -0.00342  -0.16725
   D31        2.03706  -0.00001  -0.00303  -0.00013  -0.00318   2.03388
   D32       -1.03935   0.00000   0.00019   0.00012   0.00031  -1.03904
   D33        1.08148   0.00000   0.00006   0.00016   0.00022   1.08170
   D34        3.10819   0.00000   0.00010   0.00013   0.00024   3.10843
   D35       -3.13014   0.00000   0.00017   0.00010   0.00026  -3.12988
   D36       -1.00931   0.00000   0.00003   0.00014   0.00017  -1.00914
   D37        1.01740   0.00000   0.00008   0.00011   0.00019   1.01759
   D38        1.06800   0.00000   0.00016   0.00009   0.00025   1.06826
   D39       -3.09435   0.00000   0.00003   0.00014   0.00016  -3.09419
   D40       -1.06764   0.00000   0.00007   0.00011   0.00018  -1.06746
   D41       -0.10825  -0.00001   0.00189   0.00011   0.00199  -0.10626
   D42        3.01131  -0.00001   0.00124   0.00025   0.00150   3.01280
   D43       -2.22684  -0.00001   0.00198   0.00008   0.00205  -2.22478
   D44        0.89272  -0.00001   0.00133   0.00023   0.00156   0.89428
   D45        2.02317  -0.00001   0.00196   0.00008   0.00203   2.02520
   D46       -1.14046   0.00000   0.00131   0.00022   0.00154  -1.13892
   D47        3.11711   0.00000  -0.00062   0.00017  -0.00044   3.11667
   D48        0.00226   0.00001  -0.00082   0.00031  -0.00051   0.00175
   D49       -0.00536  -0.00001  -0.00006   0.00005  -0.00001  -0.00537
   D50       -3.12021   0.00001  -0.00026   0.00018  -0.00008  -3.12029
   D51       -3.11786   0.00000   0.00062  -0.00040   0.00023  -3.11763
   D52        0.00285   0.00000   0.00059  -0.00003   0.00056   0.00341
   D53        0.00685   0.00000   0.00013  -0.00029  -0.00016   0.00670
   D54        3.12756   0.00001   0.00010   0.00008   0.00018   3.12774
   D55        0.00193   0.00001  -0.00003   0.00021   0.00018   0.00211
   D56       -2.94606   0.00002   0.00043   0.00048   0.00091  -2.94515
   D57        3.11952   0.00000   0.00015   0.00009   0.00024   3.11977
   D58        0.17154   0.00000   0.00061   0.00036   0.00097   0.17251
   D59       -0.00597   0.00000  -0.00016   0.00043   0.00028  -0.00569
   D60        3.11178   0.00000  -0.00043   0.00022  -0.00021   3.11157
   D61       -3.12661   0.00000  -0.00013   0.00006  -0.00006  -3.12667
   D62       -0.00886  -0.00001  -0.00040  -0.00015  -0.00055  -0.00941
   D63        0.00250  -0.00001   0.00012  -0.00040  -0.00028   0.00222
   D64        2.93253  -0.00001  -0.00062  -0.00071  -0.00132   2.93121
   D65       -3.11511   0.00000   0.00039  -0.00018   0.00022  -3.11489
   D66       -0.18507  -0.00001  -0.00034  -0.00049  -0.00083  -0.18590
   D67       -1.95437  -0.00002  -0.00224  -0.00103  -0.00327  -1.95763
   D68        1.17158  -0.00003  -0.00200  -0.00084  -0.00284   1.16874
   D69        2.82436   0.00000  -0.00218  -0.00074  -0.00292   2.82145
   D70       -0.42822   0.00003  -0.00236  -0.00104  -0.00340  -0.43162
   D71        1.42752  -0.00002  -0.00152  -0.00069  -0.00221   1.42531
   D72       -1.72972  -0.00002  -0.00128  -0.00050  -0.00178  -1.73151
   D73       -0.07693   0.00000  -0.00146  -0.00040  -0.00186  -0.07879
   D74        2.95367   0.00004  -0.00164  -0.00070  -0.00234   2.95133
   D75       -1.06100   0.00000  -0.00005   0.00000  -0.00005  -1.06105
   D76        3.09493   0.00000  -0.00002   0.00002   0.00000   3.09494
   D77        1.07213   0.00000  -0.00006   0.00002  -0.00004   1.07209
   D78        1.04798   0.00000  -0.00008   0.00000  -0.00008   1.04789
   D79       -1.07927   0.00000  -0.00005   0.00002  -0.00003  -1.07930
   D80       -3.10208   0.00000  -0.00009   0.00002  -0.00007  -3.10215
   D81        3.13741   0.00000  -0.00014  -0.00005  -0.00018   3.13722
   D82        1.01016   0.00000  -0.00011  -0.00002  -0.00013   1.01003
   D83       -1.01265   0.00000  -0.00015  -0.00003  -0.00017  -1.01282
   D84        0.10916  -0.00001  -0.00335  -0.00208  -0.00543   0.10373
   D85       -3.02884  -0.00001  -0.00304  -0.00189  -0.00492  -3.03376
   D86        2.23377   0.00000  -0.00341  -0.00212  -0.00553   2.22825
   D87       -0.90422   0.00000  -0.00309  -0.00193  -0.00502  -0.90924
   D88       -2.01927   0.00000  -0.00337  -0.00211  -0.00547  -2.02475
   D89        1.12592  -0.00001  -0.00305  -0.00192  -0.00497   1.12095
   D90       -3.13670  -0.00001   0.00020   0.00024   0.00044  -3.13626
   D91       -0.01017   0.00000   0.00047   0.00019   0.00066  -0.00951
   D92        0.00177  -0.00001  -0.00007   0.00007   0.00000   0.00177
   D93        3.12830   0.00000   0.00019   0.00003   0.00022   3.12852
   D94        3.13570   0.00000  -0.00021  -0.00021  -0.00042   3.13527
   D95        0.01302   0.00000  -0.00034  -0.00024  -0.00058   0.01244
   D96       -0.00315   0.00000   0.00003  -0.00007  -0.00004  -0.00319
   D97       -3.12584   0.00000  -0.00009  -0.00010  -0.00019  -3.12602
   D98        0.00027   0.00001   0.00009  -0.00005   0.00004   0.00031
   D99        3.06131   0.00002   0.00050  -0.00035   0.00015   3.06146
   D100      -3.12758   0.00001  -0.00016  -0.00001  -0.00017  -3.12774
   D101      -0.06654   0.00001   0.00025  -0.00030  -0.00005  -0.06659
   D102       0.00349   0.00001   0.00002   0.00004   0.00006   0.00355
   D103      -3.11308   0.00000  -0.00007  -0.00007  -0.00014  -3.11322
   D104       3.12613   0.00000   0.00015   0.00007   0.00021   3.12635
   D105       0.00957   0.00000   0.00006  -0.00005   0.00001   0.00957
   D106      -0.00230  -0.00001  -0.00007   0.00001  -0.00006  -0.00236
   D107      -3.05626  -0.00002  -0.00049   0.00032  -0.00018  -3.05644
   D108       3.11437   0.00000   0.00003   0.00012   0.00014   3.11452
   D109       0.06041  -0.00001  -0.00040   0.00043   0.00003   0.06044
   D110       0.31972   0.00002  -0.00094   0.00045  -0.00049   0.31923
   D111       1.92250  -0.00001  -0.00165  -0.00013  -0.00178   1.92071
   D112      -2.92152  -0.00001  -0.00026   0.00055   0.00030  -2.92123
   D113      -1.31708  -0.00002  -0.00072   0.00048  -0.00024  -1.31732
   D114      -2.92213   0.00003  -0.00044   0.00009  -0.00035  -2.92248
   D115      -1.31935   0.00000  -0.00115  -0.00049  -0.00165  -1.32100
   D116       0.11982   0.00000   0.00024   0.00019   0.00043   0.12025
   D117       1.72425  -0.00001  -0.00022   0.00012  -0.00010   1.72415
   D118       0.16761   0.00001   0.00218   0.00069   0.00287   0.17047
   D119      -2.11070   0.00000   0.00287   0.00042   0.00329  -2.10741
   D120       0.01886   0.00001   0.00054   0.00042   0.00096   0.01982
   D121      -1.61549   0.00002   0.00143   0.00104   0.00246  -1.61303
   D122      -3.01967   0.00004  -0.00016   0.00029   0.00013  -3.01954
   D123       1.67307   0.00002   0.00032   0.00038   0.00070   1.67377
   D124      -2.10066   0.00001   0.00058  -0.00016   0.00043  -2.10023
   D125       2.54817   0.00003   0.00147   0.00046   0.00193   2.55010
   D126       1.14399   0.00004  -0.00012  -0.00029  -0.00040   1.14359
   D127      -0.44645   0.00002   0.00037  -0.00020   0.00017  -0.44628
   D128       0.87779  -0.00001  -0.00110  -0.00060  -0.00169   0.87609
   D129      -2.28138  -0.00001  -0.00093  -0.00101  -0.00194  -2.28332
   D130       0.10132   0.00000   0.00092  -0.00013   0.00079   0.10210
   D131      -3.09569   0.00000  -0.00039  -0.00024  -0.00063  -3.09632
   D132      -3.02331   0.00000   0.00076   0.00026   0.00102  -3.02229
   D133       0.06287   0.00000  -0.00055   0.00015  -0.00040   0.06247
   D134      -1.12064   0.00000  -0.00001   0.00025   0.00024  -1.12040
   D135       0.92152   0.00000   0.00002   0.00024   0.00026   0.92178
   D136       3.05119   0.00000   0.00004   0.00023   0.00027   3.05146
   D137       2.00423   0.00000   0.00015  -0.00014   0.00001   2.00424
   D138      -2.23679   0.00000   0.00017  -0.00015   0.00002  -2.23677
   D139      -0.10712   0.00000   0.00020  -0.00016   0.00004  -0.10708
   D140       3.05183  -0.00002   0.00004   0.00068   0.00072   3.05255
   D141       1.23007   0.00000   0.00117   0.00126   0.00243   1.23250
   D142      -1.48468  -0.00001  -0.00070  -0.00031  -0.00102  -1.48569
   D143      -0.18504   0.00001  -0.00009   0.00052   0.00043  -0.18461
   D144      -0.09786  -0.00003   0.00167   0.00100   0.00267  -0.09519
   D145      -1.58478   0.00002  -0.00043   0.00027  -0.00016  -1.58494
   D146       0.43339   0.00000  -0.00039   0.00015  -0.00024   0.43315
   D147       2.51499   0.00001  -0.00016   0.00015  -0.00001   2.51498
   D148       1.61224   0.00001   0.00088   0.00038   0.00126   1.61350
   D149      -2.65277   0.00000   0.00092   0.00026   0.00118  -2.65160
   D150      -0.57117   0.00001   0.00115   0.00025   0.00141  -0.56977
   D151       0.70168   0.00002   0.00135   0.00143   0.00278   0.70446
   D152      -2.50777   0.00001   0.00170   0.00102   0.00272  -2.50505
   D153      -1.37228   0.00002   0.00125   0.00147   0.00272  -1.36956
   D154       1.70147   0.00000   0.00159   0.00106   0.00265   1.70412
   D155       2.86275   0.00001   0.00116   0.00151   0.00266   2.86542
   D156      -0.34669   0.00000   0.00150   0.00110   0.00260  -0.34409
   D157       0.86479  -0.00001  -0.00128  -0.00075  -0.00203   0.86275
   D158      -2.20364   0.00000  -0.00165  -0.00032  -0.00198  -2.20561
   D159       0.00104   0.00000  -0.00027   0.00037   0.00010   0.00114
   D160      -2.93897   0.00000   0.00045   0.00032   0.00077  -2.93820
   D161       3.07303  -0.00001   0.00011  -0.00005   0.00005   3.07308
   D162       0.13303  -0.00001   0.00082  -0.00011   0.00071   0.13374
   D163      -2.64069   0.00000   0.00162   0.00053   0.00214  -2.63854
   D164       0.55925   0.00001   0.00091   0.00014   0.00104   0.56029
   D165      -1.12466  -0.00001   0.00139   0.00019   0.00158  -1.12308
   D166       2.13946  -0.00005   0.00148   0.00045   0.00193   2.14140
   D167      -2.90932   0.00000  -0.00259  -0.00091  -0.00350  -2.91282
   D168      -0.83877   0.00001  -0.00269  -0.00086  -0.00355  -0.84232
   D169       1.27785  -0.00001  -0.00234  -0.00098  -0.00332   1.27453
   D170       0.43216   0.00000  -0.00188  -0.00097  -0.00284   0.42931
   D171       2.50270   0.00000  -0.00198  -0.00091  -0.00289   2.49981
   D172      -1.66387  -0.00001  -0.00163  -0.00103  -0.00266  -1.66653
   D173       3.12644   0.00001   0.00156   0.00034   0.00190   3.12834
   D174      -1.33596  -0.00001   0.00039  -0.00027   0.00012  -1.33584
   D175       1.38233   0.00000   0.00221   0.00128   0.00349   1.38582
   D176       0.06836  -0.00002   0.00177   0.00049   0.00226   0.07061
   D177       1.08126   0.00001   0.00050   0.00016   0.00066   1.08192
   D178       3.12419   0.00000   0.00003   0.00020   0.00022   3.12441
   D179      -1.03247   0.00001   0.00005   0.00009   0.00015  -1.03232
   D180      -0.91634   0.00000   0.00052   0.00014   0.00065  -0.91569
   D181       1.12659   0.00000   0.00004   0.00017   0.00021   1.12680
   D182      -3.03007   0.00000   0.00007   0.00007   0.00014  -3.02993
   D183      -3.02648   0.00001   0.00040   0.00016   0.00056  -3.02592
   D184      -0.98355   0.00001  -0.00008   0.00020   0.00012  -0.98343
   D185       1.14298   0.00001  -0.00005   0.00010   0.00004   1.14302
   D186      -3.06189   0.00000   0.00081   0.00005   0.00086  -3.06103
   D187      -0.97686   0.00000   0.00072   0.00009   0.00081  -0.97605
   D188       1.12462   0.00001   0.00090   0.00009   0.00099   1.12561
   D189      -1.05404   0.00000   0.00094   0.00001   0.00095  -1.05309
   D190       1.03099   0.00000   0.00084   0.00005   0.00089   1.03189
   D191       3.13247   0.00001   0.00103   0.00005   0.00108   3.13355
   D192       1.04075   0.00000   0.00105   0.00002   0.00107   1.04182
   D193       3.12578   0.00000   0.00096   0.00005   0.00101   3.12680
   D194      -1.05592   0.00001   0.00114   0.00006   0.00120  -1.05473
   D195      -2.63412   0.00000  -0.00047   0.00097   0.00050  -2.63362
   D196       0.53549   0.00001  -0.00086   0.00095   0.00009   0.53558
   D197       1.49969  -0.00002  -0.00065   0.00084   0.00019   1.49988
   D198      -1.61388  -0.00001  -0.00104   0.00082  -0.00022  -1.61410
   D199      -0.47558   0.00000  -0.00037   0.00085   0.00048  -0.47510
   D200       2.69403   0.00001  -0.00076   0.00084   0.00007   2.69410
   D201      -3.02862  -0.00001  -0.00210  -0.00006  -0.00216  -3.03078
   D202       0.08432  -0.00002  -0.00169  -0.00004  -0.00173   0.08259
   D203       0.01930  -0.00001   0.00016  -0.00030  -0.00014   0.01916
   D204       2.97622  -0.00005   0.00021  -0.00014   0.00007   2.97629
   D205      -3.09378   0.00000  -0.00025  -0.00031  -0.00057  -3.09435
   D206      -0.13687  -0.00004  -0.00020  -0.00015  -0.00035  -0.13722
         Item               Value     Threshold  Converged?
 Maximum Force            0.000129     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.050131     0.001800     NO 
 RMS     Displacement     0.009949     0.001200     NO 
 Predicted change in Energy=-1.359160D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.604328   -1.248529    0.950126
      2          6           0        6.121967   -0.080655    0.083865
      3          6           0        5.184437    1.144641    0.097126
      4          6           0        3.852880    0.898234   -0.609549
      5          8           0        3.725323    0.066107   -1.553341
      6          8           0        2.824535    1.648553   -0.167221
      7          6           0        2.496955   -4.935970   -1.593516
      8          6           0        1.245632   -4.926153   -2.496807
      9          6           0        0.381781   -3.713842   -2.273770
     10          6           0        0.444535   -2.683553   -1.349811
     11          7           0       -0.728438   -3.406052   -3.080684
     12          6           0       -1.284890   -2.230047   -2.642608
     13          7           0       -0.593893   -1.769742   -1.591297
     14          6           0       -4.531818   -3.408151    2.487905
     15          6           0       -4.862117   -1.916340    2.703950
     16          6           0       -3.936315   -0.997437    1.951787
     17          6           0       -2.926153   -1.233613    1.032157
     18          7           0       -3.966146    0.400083    2.096494
     19          6           0       -3.000046    0.952154    1.288311
     20          7           0       -2.354955   -0.017127    0.629413
     21          1           0        4.633314   -1.602365    0.579684
     22          1           0        5.489976   -0.942459    2.000939
     23          1           0        6.301575   -2.095839    0.925435
     24          1           0        7.115083    0.228760    0.439656
     25          1           0        6.236326   -0.421620   -0.952260
     26          1           0        4.978340    1.481059    1.121208
     27          1           0        5.669336    1.987797   -0.419044
     28          1           0        3.120014   -4.052158   -1.773312
     29          1           0        3.102003   -5.826636   -1.796043
     30          1           0        2.220050   -4.952788   -0.532099
     31          1           0        1.562069   -4.958621   -3.550265
     32          1           0        0.659067   -5.840230   -2.318302
     33          1           0        1.153641   -2.515306   -0.557197
     34          1           0       -1.051001   -3.954175   -3.868135
     35          1           0       -2.133477   -1.742867   -3.094344
     36          1           0       -4.619241   -3.685690    1.430213
     37          1           0       -3.513814   -3.641163    2.822471
     38          1           0       -5.226872   -4.035664    3.056515
     39          1           0       -4.810742   -1.687406    3.779108
     40          1           0       -5.901717   -1.727829    2.395810
     41          1           0       -2.568510   -2.174393    0.648822
     42          1           0       -4.586351    0.913860    2.709510
     43          1           0       -2.777056    2.003713    1.213382
     44          8           0        0.919834    0.975520   -1.506774
     45          1           0        1.404089    0.426419   -2.160416
     46          1           0        1.836534    1.371198   -0.788912
     47          6           0       -2.771865    1.975409   -2.334765
     48          8           0       -2.108088    0.907026   -2.162774
     49          7           0       -2.192287    3.209104   -2.268077
     50          6           0       -0.749739    3.412838   -2.118870
     51          6           0       -0.269823    3.512594   -0.664326
     52          8           0       -0.750873    2.750495    0.239675
     53          7           0        0.734640    4.388816   -0.438248
     54          1           0       -0.217747    2.532626   -2.507472
     55          1           0       -0.456263    4.297468   -2.694973
     56          1           0       -2.784477    4.024369   -2.375019
     57          1           0        1.098955    4.913921   -1.225631
     58          6           0        1.494693    4.449335    0.825503
     59          1           0        2.076306    5.375421    0.842485
     60          1           0        0.799773    4.456996    1.671347
     61          1           0        2.167924    3.585999    0.891529
     62          6           0       -4.254684    1.925332   -2.648765
     63          1           0       -4.397421    1.436417   -3.619565
     64          1           0       -4.760945    1.312261   -1.896211
     65          1           0       -4.723318    2.914007   -2.684381
     66         30           0       -0.677952    0.106943   -0.661961
     67          6           0        1.864154   -0.372679    4.496551
     68          1           0        2.108367    0.689459    4.658030
     69          1           0        2.677510   -0.932002    4.977624
     70          6           0        1.889952   -0.716523    2.988939
     71          1           0        2.899502   -0.553895    2.582826
     72          1           0        1.663124   -1.778246    2.840521
     73          8           0        0.493143   -0.485913    1.022673
     74          6           0        0.940876    0.060568    2.085465
     75          7           0        0.614459    1.334026    2.412489
     76          1           0        1.010504    1.764946    3.236572
     77          1           0        0.097442    1.917402    1.745537
     78          6           0        0.530039   -0.723676    5.190386
     79          1           0        0.319781   -1.797885    5.104364
     80          1           0        0.567639   -0.475255    6.258204
     81          1           0       -0.314076   -0.179567    4.746378
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0933768      0.0765068      0.0696717
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4790.6797377903 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33020 LenP2D=  118773.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001087   -0.000516   -0.000159 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561742     A.U. after    9 cycles
            NFock=  9  Conv=0.54D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33020 LenP2D=  118773.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000026696    0.000013563   -0.000003174
      3        6          -0.000011506   -0.000015945    0.000019018
      4        6          -0.000041268   -0.000037486    0.000092627
      5        8          -0.000065791   -0.000025389   -0.000057903
      6        8           0.000067573   -0.000035098    0.000008420
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000020869   -0.000011177    0.000015838
      9        6          -0.000050899    0.000018853    0.000035215
     10        6           0.000079318    0.000023473   -0.000044012
     11        7           0.000011405    0.000005736   -0.000002059
     12        6          -0.000007264    0.000036362    0.000033090
     13        7           0.000025718   -0.000032827   -0.000057785
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005655   -0.000012224    0.000014766
     16        6           0.000018593    0.000042265   -0.000025754
     17        6          -0.000002454   -0.000045246    0.000024465
     18        7           0.000008560   -0.000014686    0.000016568
     19        6          -0.000006098   -0.000032890    0.000024286
     20        7           0.000013674    0.000082540   -0.000033078
     21        1          -0.000017363    0.000005178   -0.000007776
     22        1           0.000004053   -0.000002222   -0.000002352
     23        1          -0.000005341    0.000006023   -0.000003337
     24        1          -0.000001914    0.000002170   -0.000003011
     25        1          -0.000007023   -0.000008238    0.000000746
     26        1          -0.000003233    0.000001758   -0.000005458
     27        1           0.000016050    0.000016584   -0.000014658
     28        1           0.000005756   -0.000000633   -0.000001565
     29        1           0.000004448    0.000002788   -0.000004325
     30        1           0.000000007   -0.000000121   -0.000000877
     31        1           0.000003197   -0.000008329   -0.000003720
     32        1          -0.000000266    0.000006248   -0.000013737
     33        1          -0.000025539   -0.000005868    0.000022115
     34        1           0.000001387   -0.000005026   -0.000002804
     35        1          -0.000003503    0.000000301   -0.000010394
     36        1           0.000000270    0.000001680   -0.000001470
     37        1           0.000006346    0.000000582    0.000002250
     38        1           0.000000272    0.000003734   -0.000001390
     39        1           0.000000915   -0.000001107    0.000000799
     40        1          -0.000000883   -0.000000375    0.000000261
     41        1          -0.000009723    0.000006469   -0.000015358
     42        1          -0.000004204   -0.000005886   -0.000002440
     43        1          -0.000000262    0.000003937   -0.000009033
     44        8          -0.000009901   -0.000034845   -0.000090252
     45        1           0.000059790    0.000051608    0.000001741
     46        1          -0.000034993    0.000016051    0.000005773
     47        6           0.000012028    0.000096617    0.000000238
     48        8          -0.000067463   -0.000062736   -0.000063049
     49        7           0.000038276   -0.000051187    0.000016740
     50        6          -0.000006527    0.000010924   -0.000024984
     51        6          -0.000086180    0.000118207   -0.000038397
     52        8           0.000084671   -0.000141557    0.000083160
     53        7           0.000041312   -0.000077518    0.000052149
     54        1          -0.000011941   -0.000005986    0.000001744
     55        1           0.000006634   -0.000013457    0.000017512
     56        1          -0.000002204    0.000003622   -0.000001324
     57        1           0.000013039    0.000005239   -0.000002567
     58        6          -0.000044880    0.000052331   -0.000062399
     59        1           0.000016773    0.000001542    0.000021844
     60        1           0.000000765   -0.000023251    0.000002648
     61        1           0.000028405   -0.000017641   -0.000006126
     62        6           0.000005447   -0.000012347    0.000002835
     63        1          -0.000002237   -0.000000621   -0.000003719
     64        1          -0.000004069    0.000000133   -0.000000726
     65        1          -0.000002760   -0.000000132   -0.000003375
     66       30           0.000031929    0.000138448    0.000089380
     67        6          -0.000050031    0.000073172    0.000033073
     68        1           0.000006139   -0.000099427    0.000012837
     69        1           0.000021668    0.000026013   -0.000007283
     70        6          -0.000011791   -0.000030379   -0.000056394
     71        1           0.000043597    0.000015023    0.000013540
     72        1           0.000019580    0.000016682   -0.000020676
     73        8          -0.000156006   -0.000165952    0.000001885
     74        6           0.000087478    0.000143673   -0.000023104
     75        7           0.000075620    0.000145583    0.000001774
     76        1           0.000014742   -0.000043155    0.000059283
     77        1          -0.000116582   -0.000102046   -0.000052221
     78        6           0.000012380   -0.000054733   -0.000000080
     79        1          -0.000020644    0.000074907   -0.000008478
     80        1           0.000009231    0.000010374    0.000060960
     81        1          -0.000021623   -0.000032119   -0.000016827
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000165952 RMS     0.000040774

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000263242 RMS     0.000026481
 Search for a local minimum.
 Step number  51 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51
 DE=  4.15D-06 DEPred=-1.36D-06 R=-3.05D+00
 Trust test=-3.05D+00 RLast= 3.49D-02 DXMaxT set to 1.58D-01
 ITU= -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00079   0.00105   0.00168   0.00180   0.00224
     Eigenvalues ---    0.00230   0.00231   0.00234   0.00260   0.00320
     Eigenvalues ---    0.00371   0.00422   0.00444   0.00500   0.00552
     Eigenvalues ---    0.00572   0.00769   0.00901   0.01019   0.01052
     Eigenvalues ---    0.01107   0.01267   0.01347   0.01415   0.01498
     Eigenvalues ---    0.01560   0.01675   0.01772   0.01807   0.01832
     Eigenvalues ---    0.01913   0.01964   0.02014   0.02076   0.02202
     Eigenvalues ---    0.02217   0.02246   0.02270   0.02344   0.02597
     Eigenvalues ---    0.02665   0.02867   0.03125   0.03381   0.03439
     Eigenvalues ---    0.03481   0.03512   0.03663   0.03929   0.04022
     Eigenvalues ---    0.04107   0.04200   0.04245   0.04441   0.04719
     Eigenvalues ---    0.04807   0.05007   0.05156   0.05300   0.05383
     Eigenvalues ---    0.05387   0.05406   0.05418   0.05441   0.05475
     Eigenvalues ---    0.05495   0.05500   0.05530   0.05571   0.05716
     Eigenvalues ---    0.06019   0.06539   0.06808   0.06908   0.06968
     Eigenvalues ---    0.07317   0.07495   0.07573   0.07817   0.08330
     Eigenvalues ---    0.08373   0.08573   0.08830   0.09294   0.09353
     Eigenvalues ---    0.09396   0.09445   0.09527   0.09715   0.09819
     Eigenvalues ---    0.10141   0.10456   0.10522   0.10695   0.12182
     Eigenvalues ---    0.12465   0.12578   0.12870   0.12906   0.13148
     Eigenvalues ---    0.13468   0.13533   0.14119   0.14487   0.14911
     Eigenvalues ---    0.15611   0.15789   0.15871   0.15950   0.15963
     Eigenvalues ---    0.15973   0.15988   0.15993   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16005   0.16012   0.16015   0.16018   0.16042
     Eigenvalues ---    0.16051   0.16064   0.16093   0.16132   0.16156
     Eigenvalues ---    0.16229   0.16354   0.16786   0.17450   0.18452
     Eigenvalues ---    0.20453   0.21048   0.21483   0.21648   0.21876
     Eigenvalues ---    0.22111   0.22236   0.22504   0.22624   0.22838
     Eigenvalues ---    0.22920   0.23396   0.23550   0.23713   0.24032
     Eigenvalues ---    0.24443   0.24836   0.25057   0.25136   0.26151
     Eigenvalues ---    0.27055   0.27882   0.27937   0.28090   0.28235
     Eigenvalues ---    0.28354   0.28629   0.29527   0.29704   0.30685
     Eigenvalues ---    0.31619   0.31783   0.32199   0.32247   0.33368
     Eigenvalues ---    0.33596   0.33638   0.33668   0.33673   0.33758
     Eigenvalues ---    0.33769   0.33782   0.33858   0.33980   0.33990
     Eigenvalues ---    0.34034   0.34041   0.34055   0.34070   0.34093
     Eigenvalues ---    0.34113   0.34129   0.34165   0.34180   0.34287
     Eigenvalues ---    0.34298   0.34301   0.34314   0.34366   0.34785
     Eigenvalues ---    0.35239   0.35520   0.36284   0.36304   0.36321
     Eigenvalues ---    0.36352   0.37097   0.37154   0.37240   0.37259
     Eigenvalues ---    0.37349   0.37616   0.39104   0.39549   0.40315
     Eigenvalues ---    0.40376   0.42439   0.42734   0.45164   0.45260
     Eigenvalues ---    0.45474   0.45580   0.45606   0.45623   0.47869
     Eigenvalues ---    0.48347   0.48826   0.49075   0.49233   0.50020
     Eigenvalues ---    0.54912   0.55049   0.55493   0.56456   0.65528
     Eigenvalues ---    0.71794   0.72901   0.75211   0.801571000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-5.52473186D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.71159   -0.12625   -1.05419   -0.02616    0.49501
 Iteration  1 RMS(Cart)=  0.01074502 RMS(Int)=  0.00000878
 Iteration  2 RMS(Cart)=  0.00002887 RMS(Int)=  0.00000160
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000160
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00002   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00002   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00004   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91673  -0.00001   0.00009  -0.00004   0.00006   2.91678
    R2        2.07465  -0.00002  -0.00002  -0.00001  -0.00004   2.07461
    R3        2.07953   0.00000   0.00000   0.00000   0.00000   2.07953
    R4        2.07414   0.00000  -0.00003   0.00000  -0.00003   2.07411
    R5        2.91563  -0.00002  -0.00017   0.00001  -0.00016   2.91547
    R6        2.07750   0.00000   0.00000   0.00000   0.00000   2.07750
    R7        2.07258   0.00000   0.00001   0.00001   0.00001   2.07259
    R8        2.88649  -0.00001   0.00003  -0.00004  -0.00001   2.88648
    R9        2.07388   0.00000   0.00005   0.00000   0.00005   2.07393
   R10        2.08082   0.00000   0.00001   0.00000   0.00001   2.08083
   R11        2.38992  -0.00006  -0.00032  -0.00011  -0.00043   2.38950
   R12        2.54666   0.00006   0.00036   0.00010   0.00046   2.54713
   R13        4.58487   0.00005   0.01059   0.00514   0.01573   4.60061
   R14        2.26733  -0.00005  -0.00298  -0.00115  -0.00413   2.26321
   R15        2.91645   0.00003  -0.00003   0.00004   0.00001   2.91647
   R16        2.07152   0.00000  -0.00001   0.00000  -0.00002   2.07150
   R17        2.07042  -0.00001   0.00001   0.00000   0.00001   2.07043
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07317
   R19        2.84445   0.00002  -0.00003   0.00004   0.00001   2.84446
   R20        2.07952  -0.00001   0.00001  -0.00001   0.00000   2.07952
   R21        2.07995  -0.00001   0.00001   0.00000   0.00001   2.07996
   R22        2.61789   0.00002  -0.00002   0.00003   0.00000   2.61789
   R23        2.65803   0.00001   0.00002  -0.00002   0.00000   2.65803
   R24        2.65350  -0.00002   0.00004   0.00001   0.00004   2.65354
   R25        2.03475   0.00000   0.00001  -0.00001   0.00000   2.03475
   R26        2.59419   0.00000   0.00007   0.00002   0.00009   2.59427
   R27        1.91280   0.00000   0.00000   0.00000   0.00000   1.91279
   R28        2.53154   0.00000  -0.00004  -0.00001  -0.00005   2.53148
   R29        2.03662  -0.00001  -0.00001   0.00000  -0.00001   2.03661
   R30        3.96062  -0.00004   0.00088   0.00024   0.00111   3.96174
   R31        2.91611  -0.00001   0.00000  -0.00003  -0.00003   2.91608
   R32        2.07301   0.00000  -0.00001   0.00000  -0.00001   2.07300
   R33        2.07230  -0.00001   0.00002   0.00000   0.00002   2.07232
   R34        2.07025   0.00000  -0.00001   0.00000  -0.00001   2.07025
   R35        2.84543   0.00000   0.00000  -0.00002  -0.00002   2.84541
   R36        2.07957   0.00000   0.00000   0.00001   0.00001   2.07958
   R37        2.07978   0.00000  -0.00001   0.00000  -0.00001   2.07977
   R38        2.61979   0.00001  -0.00002   0.00000  -0.00002   2.61977
   R39        2.65565  -0.00003   0.00012  -0.00003   0.00009   2.65574
   R40        2.65122   0.00002   0.00004  -0.00002   0.00001   2.65123
   R41        2.03523  -0.00001  -0.00001  -0.00001  -0.00002   2.03521
   R42        2.59883   0.00000  -0.00002   0.00003   0.00001   2.59884
   R43        1.91265   0.00000   0.00000   0.00000   0.00000   1.91265
   R44        2.52814  -0.00002  -0.00009  -0.00002  -0.00011   2.52802
   R45        2.03628   0.00001   0.00001  -0.00001   0.00000   2.03627
   R46        4.00666   0.00001  -0.00091   0.00026  -0.00065   4.00601
   R47        1.85469  -0.00001  -0.00014  -0.00006  -0.00021   1.85448
   R48        2.32385  -0.00003   0.00265   0.00126   0.00390   2.32775
   R49        3.78939  -0.00003   0.00025  -0.00027  -0.00003   3.78936
   R50        2.39900   0.00004   0.00001   0.00000   0.00001   2.39901
   R51        2.57888  -0.00006   0.00002   0.00002   0.00004   2.57892
   R52        2.86582   0.00000   0.00002  -0.00001   0.00001   2.86583
   R53        4.19922  -0.00008   0.00154   0.00011   0.00165   4.20087
   R54        2.76747   0.00001   0.00011   0.00002   0.00012   2.76760
   R55        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R56        2.90057   0.00000  -0.00008  -0.00005  -0.00013   2.90044
   R57        2.07767   0.00001  -0.00002   0.00002   0.00001   2.07768
   R58        2.07060  -0.00001  -0.00003   0.00000  -0.00003   2.07057
   R59        2.41221   0.00003  -0.00002   0.00008   0.00006   2.41227
   R60        2.55485  -0.00008   0.00010  -0.00009   0.00002   2.55487
   R61        5.27996  -0.00009  -0.01118  -0.00471  -0.01588   5.26408
   R62        1.91640   0.00000   0.00000  -0.00001  -0.00001   1.91640
   R63        2.78913   0.00003   0.00005   0.00002   0.00007   2.78919
   R64        2.06681  -0.00001   0.00003  -0.00003   0.00000   2.06681
   R65        2.06873   0.00000  -0.00002   0.00002   0.00000   2.06873
   R66        2.07263   0.00000  -0.00001   0.00000  -0.00002   2.07261
   R67        2.07170   0.00000   0.00000  -0.00001   0.00000   2.07169
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00001   0.00000   0.00001   2.06869
   R70        4.03576   0.00006  -0.00017   0.00063   0.00046   4.03622
   R71        2.08200  -0.00010   0.00000  -0.00004  -0.00004   2.08196
   R72        2.07511  -0.00003  -0.00003  -0.00001  -0.00004   2.07507
   R73        2.92254  -0.00007  -0.00006  -0.00004  -0.00010   2.92244
   R74        2.91806  -0.00003  -0.00009   0.00002  -0.00007   2.91799
   R75        2.07918  -0.00003   0.00007  -0.00003   0.00003   2.07922
   R76        2.07073  -0.00002   0.00009  -0.00003   0.00006   2.07078
   R77        2.87889  -0.00001  -0.00010   0.00003  -0.00007   2.87882
   R78        2.41163   0.00001  -0.00004   0.00001  -0.00003   2.41160
   R79        2.55999  -0.00001   0.00005  -0.00002   0.00003   2.56002
   R80        1.91008  -0.00007  -0.00004  -0.00003  -0.00007   1.91001
   R81        1.93866  -0.00016   0.00003  -0.00007  -0.00004   1.93862
   R82        2.07486  -0.00008   0.00001  -0.00004  -0.00003   2.07483
   R83        2.07299  -0.00006  -0.00002  -0.00002  -0.00005   2.07294
   R84        2.07503  -0.00004   0.00000  -0.00002  -0.00002   2.07501
    A1        1.92956   0.00000  -0.00007   0.00002  -0.00005   1.92951
    A2        1.93942   0.00001  -0.00005   0.00002  -0.00002   1.93940
    A3        1.93740  -0.00001   0.00002  -0.00003  -0.00001   1.93739
    A4        1.89646   0.00000   0.00005   0.00001   0.00006   1.89652
    A5        1.88122   0.00000   0.00003  -0.00001   0.00001   1.88123
    A6        1.87780   0.00000   0.00003  -0.00001   0.00002   1.87782
    A7        1.97392   0.00001  -0.00008   0.00006  -0.00002   1.97390
    A8        1.91164   0.00000   0.00001  -0.00002  -0.00001   1.91163
    A9        1.90705  -0.00001  -0.00007  -0.00001  -0.00008   1.90697
   A10        1.89930  -0.00001   0.00007  -0.00006   0.00001   1.89931
   A11        1.89481   0.00001   0.00011   0.00004   0.00014   1.89495
   A12        1.87449   0.00000  -0.00003  -0.00001  -0.00005   1.87444
   A13        1.97972   0.00001   0.00028   0.00001   0.00029   1.98001
   A14        1.94505   0.00000  -0.00002   0.00000  -0.00002   1.94503
   A15        1.91398   0.00001   0.00039  -0.00002   0.00037   1.91435
   A16        1.89384  -0.00001  -0.00023   0.00003  -0.00021   1.89364
   A17        1.86559  -0.00001  -0.00012  -0.00002  -0.00014   1.86544
   A18        1.86022  -0.00001  -0.00034   0.00000  -0.00034   1.85988
   A19        2.14042   0.00003   0.00056   0.00008   0.00063   2.14106
   A20        2.00814  -0.00004  -0.00057  -0.00013  -0.00069   2.00745
   A21        2.13449   0.00002   0.00001   0.00005   0.00006   2.13455
   A22        1.75739  -0.00005  -0.00101  -0.00049  -0.00150   1.75589
   A23        1.90666   0.00005   0.00080   0.00046   0.00126   1.90792
   A24        1.93876   0.00000   0.00003   0.00001   0.00003   1.93879
   A25        1.92275   0.00000   0.00002   0.00002   0.00004   1.92280
   A26        1.94091   0.00000  -0.00002  -0.00002  -0.00004   1.94087
   A27        1.88728   0.00000   0.00001   0.00004   0.00005   1.88733
   A28        1.89074   0.00000  -0.00004  -0.00003  -0.00007   1.89067
   A29        1.88154   0.00000   0.00000  -0.00003  -0.00002   1.88152
   A30        1.96462   0.00002  -0.00010   0.00004  -0.00007   1.96455
   A31        1.90389  -0.00001   0.00003   0.00000   0.00003   1.90392
   A32        1.90910   0.00000   0.00005  -0.00004   0.00001   1.90911
   A33        1.90778   0.00000  -0.00001   0.00003   0.00002   1.90781
   A34        1.91665  -0.00001   0.00005  -0.00002   0.00002   1.91667
   A35        1.85876   0.00000  -0.00001  -0.00001  -0.00002   1.85873
   A36        2.30746   0.00001  -0.00007   0.00001  -0.00006   2.30740
   A37        2.14626   0.00000   0.00005   0.00002   0.00008   2.14634
   A38        1.82930  -0.00001   0.00001  -0.00003  -0.00002   1.82928
   A39        1.91324   0.00001   0.00001   0.00004   0.00005   1.91329
   A40        2.26141  -0.00003  -0.00008  -0.00006  -0.00013   2.26127
   A41        2.10823   0.00002   0.00007   0.00002   0.00008   2.10832
   A42        1.90110   0.00000  -0.00003   0.00000  -0.00003   1.90107
   A43        2.18870   0.00000   0.00001   0.00000   0.00001   2.18871
   A44        2.19318   0.00000   0.00002   0.00000   0.00002   2.19320
   A45        1.91315   0.00000   0.00001   0.00004   0.00005   1.91320
   A46        2.18053   0.00001  -0.00007   0.00001  -0.00005   2.18048
   A47        2.18923  -0.00001   0.00005  -0.00004   0.00001   2.18923
   A48        1.86796   0.00001   0.00000  -0.00005  -0.00005   1.86791
   A49        2.13664   0.00003  -0.00041  -0.00025  -0.00067   2.13597
   A50        2.25876  -0.00004   0.00010   0.00022   0.00033   2.25908
   A51        1.94176   0.00000  -0.00004   0.00000  -0.00004   1.94172
   A52        1.94057   0.00000   0.00001   0.00000   0.00001   1.94058
   A53        1.92333  -0.00001   0.00002  -0.00001   0.00002   1.92335
   A54        1.89060   0.00000  -0.00001   0.00000   0.00000   1.89060
   A55        1.88069   0.00000   0.00009   0.00004   0.00012   1.88081
   A56        1.88484   0.00000  -0.00008  -0.00003  -0.00011   1.88473
   A57        1.96972   0.00000  -0.00007  -0.00003  -0.00010   1.96962
   A58        1.90488   0.00000  -0.00003  -0.00003  -0.00006   1.90482
   A59        1.90559   0.00000   0.00006   0.00003   0.00010   1.90569
   A60        1.90963   0.00000   0.00004  -0.00001   0.00003   1.90965
   A61        1.91389   0.00000  -0.00001   0.00004   0.00003   1.91392
   A62        1.85668   0.00000   0.00002   0.00000   0.00002   1.85670
   A63        2.31232  -0.00001  -0.00003  -0.00004  -0.00007   2.31225
   A64        2.14408   0.00001   0.00002   0.00003   0.00006   2.14414
   A65        1.82677   0.00000   0.00001   0.00001   0.00002   1.82679
   A66        1.91705  -0.00001  -0.00002   0.00000  -0.00001   1.91704
   A67        2.24835   0.00001   0.00015   0.00000   0.00015   2.24850
   A68        2.11769   0.00000  -0.00014   0.00000  -0.00014   2.11756
   A69        1.90052   0.00000  -0.00006  -0.00002  -0.00008   1.90044
   A70        2.18975  -0.00001  -0.00001   0.00001   0.00000   2.18975
   A71        2.19275   0.00000   0.00007   0.00001   0.00008   2.19283
   A72        1.91487   0.00001   0.00006   0.00001   0.00007   1.91494
   A73        2.18706  -0.00001  -0.00003  -0.00008  -0.00011   2.18696
   A74        2.18097   0.00000  -0.00003   0.00006   0.00004   2.18100
   A75        1.86556   0.00000   0.00001  -0.00001   0.00000   1.86556
   A76        2.15030  -0.00003  -0.00029  -0.00002  -0.00031   2.14999
   A77        2.26395   0.00003   0.00031   0.00002   0.00033   2.26428
   A78        1.77316  -0.00002   0.00075   0.00044   0.00119   1.77435
   A79        2.01683   0.00000  -0.00045  -0.00017  -0.00062   2.01621
   A80        2.07992   0.00002  -0.00038  -0.00010  -0.00048   2.07943
   A81        1.96980   0.00005  -0.00292  -0.00130  -0.00422   1.96558
   A82        2.13190   0.00001  -0.00005   0.00002  -0.00004   2.13186
   A83        2.10773  -0.00002   0.00008  -0.00002   0.00006   2.10779
   A84        2.04342   0.00001  -0.00003   0.00001  -0.00002   2.04340
   A85        2.39062   0.00002  -0.00109  -0.00039  -0.00147   2.38914
   A86        2.15206   0.00002  -0.00007   0.00000  -0.00007   2.15199
   A87        2.06460  -0.00001   0.00004   0.00000   0.00004   2.06464
   A88        2.06518  -0.00001  -0.00002   0.00000  -0.00002   2.06515
   A89        1.99717  -0.00002  -0.00001  -0.00002  -0.00003   1.99714
   A90        1.90629   0.00003   0.00007   0.00007   0.00015   1.90643
   A91        1.89925  -0.00002  -0.00009   0.00002  -0.00007   1.89918
   A92        1.80872  -0.00001  -0.00011  -0.00009  -0.00021   1.80851
   A93        1.94124   0.00003  -0.00005   0.00010   0.00006   1.94130
   A94        1.90808  -0.00001   0.00021  -0.00009   0.00011   1.90819
   A95        2.11120  -0.00004   0.00002  -0.00013  -0.00011   2.11108
   A96        2.01849   0.00004   0.00004   0.00012   0.00016   2.01865
   A97        2.15137   0.00000  -0.00006   0.00002  -0.00004   2.15133
   A98        1.90340   0.00005   0.00210   0.00070   0.00280   1.90620
   A99        2.06310  -0.00001  -0.00001  -0.00002  -0.00002   2.06307
   A100       2.15598   0.00001  -0.00006   0.00004  -0.00002   2.15596
   A101       2.04718   0.00000  -0.00006   0.00007   0.00001   2.04719
   A102       1.89849  -0.00003  -0.00003  -0.00004  -0.00008   1.89841
   A103       1.91237   0.00000   0.00007   0.00006   0.00013   1.91250
   A104       1.91278  -0.00001   0.00001   0.00001   0.00002   1.91280
   A105       1.89615   0.00002  -0.00005   0.00003  -0.00001   1.89614
   A106       1.91682   0.00003  -0.00003  -0.00001  -0.00004   1.91678
   A107       1.92692  -0.00002   0.00003  -0.00005  -0.00002   1.92689
   A108       1.90221   0.00000   0.00002  -0.00003  -0.00001   1.90220
   A109       1.90532  -0.00001   0.00005   0.00001   0.00006   1.90538
   A110       1.97740   0.00000  -0.00001   0.00001   0.00000   1.97740
   A111       1.87420   0.00000  -0.00001   0.00000  -0.00001   1.87419
   A112       1.89466   0.00000  -0.00001   0.00001   0.00000   1.89465
   A113       1.90727   0.00000  -0.00004   0.00001  -0.00003   1.90724
   A114       1.82285  -0.00001  -0.00139  -0.00042  -0.00181   1.82104
   A115       1.74070  -0.00001  -0.00112  -0.00043  -0.00156   1.73914
   A116       1.61955  -0.00001  -0.00118  -0.00043  -0.00160   1.61795
   A117       1.65009   0.00003  -0.00001  -0.00024  -0.00025   1.64984
   A118       1.49411  -0.00003   0.00030  -0.00001   0.00029   1.49439
   A119       1.40826  -0.00006   0.00162   0.00026   0.00187   1.41013
   A120       1.50779   0.00005   0.00030  -0.00017   0.00013   1.50792
   A121       1.64317   0.00004   0.00008   0.00045   0.00052   1.64369
   A122       1.31494   0.00008   0.00085   0.00061   0.00146   1.31640
   A123       1.58644  -0.00006   0.00012   0.00012   0.00023   1.58667
   A124       1.43083  -0.00002   0.00134   0.00052   0.00186   1.43269
   A125       1.59321  -0.00001  -0.00015   0.00016   0.00001   1.59322
   A126       1.83656  -0.00002   0.00000  -0.00002  -0.00002   1.83655
   A127       1.93212   0.00003  -0.00008   0.00007  -0.00001   1.93211
   A128       1.92280   0.00003   0.00008   0.00001   0.00009   1.92290
   A129       1.87703   0.00003   0.00018  -0.00002   0.00016   1.87719
   A130       1.90425   0.00001   0.00001  -0.00002  -0.00001   1.90424
   A131       1.98438  -0.00007  -0.00017  -0.00003  -0.00020   1.98417
   A132       1.92012   0.00001   0.00019  -0.00002   0.00017   1.92029
   A133       1.92197  -0.00003   0.00005  -0.00004   0.00001   1.92198
   A134       2.04240   0.00006  -0.00008   0.00006  -0.00002   2.04238
   A135       1.85788   0.00002  -0.00043   0.00013  -0.00030   1.85758
   A136       1.85181  -0.00005   0.00026  -0.00013   0.00013   1.85194
   A137       1.85975  -0.00001  -0.00003   0.00002  -0.00002   1.85973
   A138       2.38976  -0.00026   0.00070  -0.00027   0.00043   2.39019
   A139       2.08751  -0.00007   0.00005   0.00001   0.00006   2.08757
   A140       2.07882   0.00001   0.00020   0.00000   0.00020   2.07902
   A141       2.11652   0.00006  -0.00024  -0.00001  -0.00026   2.11627
   A142       2.09806  -0.00003   0.00030  -0.00003   0.00027   2.09832
   A143       2.09329  -0.00001  -0.00070  -0.00016  -0.00086   2.09244
   A144       2.07725   0.00003   0.00037   0.00013   0.00050   2.07775
   A145       1.93118  -0.00002  -0.00006  -0.00001  -0.00007   1.93110
   A146       1.93509   0.00000   0.00008   0.00000   0.00008   1.93517
   A147       1.94963   0.00002   0.00003   0.00001   0.00004   1.94967
   A148       1.88009   0.00001  -0.00003   0.00002  -0.00001   1.88008
   A149       1.88169   0.00000  -0.00015   0.00004  -0.00012   1.88157
   A150       1.88362  -0.00001   0.00013  -0.00005   0.00008   1.88370
   A151       3.00516  -0.00005   0.00177   0.00070   0.00247   3.00762
   A152       3.23111  -0.00007   0.00022  -0.00016   0.00006   3.23117
   A153       3.56355  -0.00001  -0.00251  -0.00086  -0.00337   3.56018
   A154       3.26964   0.00002  -0.00119  -0.00067  -0.00185   3.26779
   A155       3.13816  -0.00003   0.00005   0.00012   0.00017   3.13832
   A156       3.24046   0.00003  -0.00018  -0.00010  -0.00028   3.24017
   A157       3.15681   0.00000  -0.00024   0.00022  -0.00001   3.15680
   A158       3.25306  -0.00002  -0.00018   0.00040   0.00022   3.25328
    D1        1.06628   0.00001  -0.00016   0.00038   0.00022   1.06650
    D2       -3.09525   0.00000  -0.00012   0.00033   0.00021  -3.09505
    D3       -1.04636   0.00000  -0.00020   0.00030   0.00010  -1.04626
    D4       -1.04104   0.00001  -0.00015   0.00034   0.00019  -1.04085
    D5        1.08061   0.00000  -0.00010   0.00029   0.00019   1.08079
    D6        3.12951   0.00000  -0.00018   0.00026   0.00008   3.12958
    D7       -3.13007   0.00001  -0.00017   0.00036   0.00019  -3.12988
    D8       -1.00842   0.00000  -0.00013   0.00031   0.00019  -1.00824
    D9        1.04048   0.00000  -0.00020   0.00028   0.00008   1.04055
   D10       -1.19374   0.00001  -0.00074   0.00014  -0.00060  -1.19433
   D11        0.94978   0.00001  -0.00085   0.00018  -0.00067   0.94911
   D12        3.00529   0.00000  -0.00104   0.00017  -0.00086   3.00443
   D13        2.96086   0.00000  -0.00075   0.00017  -0.00058   2.96028
   D14       -1.17880   0.00000  -0.00087   0.00021  -0.00065  -1.17946
   D15        0.87671   0.00000  -0.00105   0.00020  -0.00085   0.87586
   D16        0.92582   0.00000  -0.00080   0.00019  -0.00061   0.92521
   D17        3.06933   0.00000  -0.00092   0.00024  -0.00068   3.06865
   D18       -1.15834   0.00000  -0.00110   0.00023  -0.00088  -1.15921
   D19       -0.48902   0.00001   0.00466   0.00034   0.00501  -0.48402
   D20        2.66945   0.00001   0.00486   0.00022   0.00507   2.67453
   D21       -2.66055   0.00001   0.00467   0.00031   0.00499  -2.65556
   D22        0.49793   0.00000   0.00487   0.00018   0.00505   0.50298
   D23        1.62260   0.00002   0.00524   0.00031   0.00555   1.62815
   D24       -1.50211   0.00002   0.00544   0.00018   0.00562  -1.49650
   D25       -3.07741   0.00001   0.00110   0.00062   0.00172  -3.07570
   D26        0.04608   0.00001   0.00089   0.00075   0.00164   0.04773
   D27       -3.14044  -0.00002  -0.00007  -0.00041  -0.00048  -3.14092
   D28        0.01798  -0.00003   0.00012  -0.00054  -0.00043   0.01755
   D29       -0.19990   0.00000  -0.00308  -0.00093  -0.00400  -0.20390
   D30       -0.16725   0.00002  -0.00285  -0.00041  -0.00328  -0.17053
   D31        2.03388  -0.00001  -0.00259  -0.00011  -0.00271   2.03117
   D32       -1.03904   0.00000   0.00020   0.00020   0.00039  -1.03865
   D33        1.08170   0.00000   0.00014   0.00027   0.00041   1.08211
   D34        3.10843   0.00000   0.00017   0.00023   0.00040   3.10883
   D35       -3.12988   0.00000   0.00015   0.00012   0.00028  -3.12960
   D36       -1.00914   0.00000   0.00010   0.00019   0.00029  -1.00885
   D37        1.01759   0.00000   0.00013   0.00016   0.00029   1.01787
   D38        1.06826   0.00000   0.00015   0.00015   0.00030   1.06856
   D39       -3.09419   0.00000   0.00009   0.00022   0.00032  -3.09387
   D40       -1.06746   0.00000   0.00013   0.00018   0.00031  -1.06715
   D41       -0.10626  -0.00001   0.00118  -0.00171  -0.00053  -0.10679
   D42        3.01280   0.00000   0.00101  -0.00138  -0.00037   3.01243
   D43       -2.22478  -0.00001   0.00121  -0.00176  -0.00055  -2.22533
   D44        0.89428   0.00000   0.00104  -0.00143  -0.00039   0.89389
   D45        2.02520  -0.00001   0.00121  -0.00175  -0.00054   2.02465
   D46       -1.13892   0.00000   0.00103  -0.00142  -0.00039  -1.13931
   D47        3.11667   0.00001  -0.00025   0.00040   0.00015   3.11682
   D48        0.00175   0.00002  -0.00004   0.00032   0.00028   0.00203
   D49       -0.00537   0.00000  -0.00010   0.00012   0.00002  -0.00536
   D50       -3.12029   0.00001   0.00011   0.00003   0.00014  -3.12015
   D51       -3.11763   0.00000   0.00017   0.00005   0.00023  -3.11740
   D52        0.00341   0.00000   0.00054  -0.00033   0.00021   0.00362
   D53        0.00670   0.00001   0.00004   0.00031   0.00035   0.00705
   D54        3.12774   0.00000   0.00040  -0.00008   0.00033   3.12807
   D55        0.00211   0.00000   0.00012  -0.00051  -0.00038   0.00173
   D56       -2.94515   0.00001   0.00162  -0.00014   0.00147  -2.94368
   D57        3.11977  -0.00001  -0.00007  -0.00043  -0.00049   3.11927
   D58        0.17251   0.00000   0.00143  -0.00007   0.00136   0.17387
   D59       -0.00569  -0.00001   0.00003  -0.00064  -0.00061  -0.00630
   D60        3.11157   0.00000  -0.00025  -0.00022  -0.00047   3.11109
   D61       -3.12667  -0.00001  -0.00033  -0.00026  -0.00059  -3.12725
   D62       -0.00941   0.00000  -0.00061   0.00016  -0.00045  -0.00986
   D63        0.00222   0.00001  -0.00010   0.00070   0.00060   0.00282
   D64        2.93121   0.00000  -0.00181   0.00023  -0.00158   2.92962
   D65       -3.11489   0.00000   0.00019   0.00028   0.00047  -3.11442
   D66       -0.18590  -0.00001  -0.00152  -0.00019  -0.00172  -0.18762
   D67       -1.95763  -0.00003  -0.00274  -0.00022  -0.00295  -1.96059
   D68        1.16874  -0.00003  -0.00250  -0.00044  -0.00294   1.16579
   D69        2.82145   0.00001  -0.00270  -0.00008  -0.00279   2.81866
   D70       -0.43162   0.00003  -0.00252  -0.00048  -0.00301  -0.43462
   D71        1.42531  -0.00002  -0.00085   0.00028  -0.00056   1.42474
   D72       -1.73151  -0.00002  -0.00061   0.00006  -0.00055  -1.73206
   D73       -0.07879   0.00002  -0.00081   0.00041  -0.00040  -0.07919
   D74        2.95133   0.00004  -0.00063   0.00002  -0.00062   2.95071
   D75       -1.06105   0.00000  -0.00002  -0.00005  -0.00007  -1.06113
   D76        3.09494   0.00000   0.00000   0.00001   0.00001   3.09494
   D77        1.07209   0.00000  -0.00004   0.00000  -0.00004   1.07205
   D78        1.04789   0.00000  -0.00004  -0.00005  -0.00009   1.04780
   D79       -1.07930   0.00000  -0.00002   0.00001  -0.00001  -1.07931
   D80       -3.10215   0.00000  -0.00006   0.00000  -0.00006  -3.10221
   D81        3.13722   0.00000  -0.00012  -0.00009  -0.00021   3.13701
   D82        1.01003   0.00000  -0.00010  -0.00003  -0.00013   1.00990
   D83       -1.01282   0.00000  -0.00014  -0.00004  -0.00017  -1.01300
   D84        0.10373   0.00000  -0.00411  -0.00231  -0.00642   0.09731
   D85       -3.03376   0.00000  -0.00376  -0.00191  -0.00567  -3.03943
   D86        2.22825   0.00000  -0.00416  -0.00238  -0.00655   2.22170
   D87       -0.90924   0.00000  -0.00382  -0.00198  -0.00580  -0.91504
   D88       -2.02475   0.00000  -0.00413  -0.00236  -0.00649  -2.03124
   D89        1.12095   0.00000  -0.00379  -0.00196  -0.00574   1.11521
   D90       -3.13626  -0.00001   0.00025   0.00026   0.00052  -3.13574
   D91       -0.00951   0.00000   0.00035   0.00040   0.00075  -0.00876
   D92        0.00177  -0.00001  -0.00004  -0.00009  -0.00013   0.00164
   D93        3.12852   0.00000   0.00005   0.00005   0.00010   3.12862
   D94        3.13527   0.00000  -0.00036  -0.00002  -0.00038   3.13490
   D95        0.01244   0.00000  -0.00026  -0.00035  -0.00060   0.01183
   D96       -0.00319   0.00000  -0.00010   0.00029   0.00019  -0.00300
   D97       -3.12602   0.00000   0.00000  -0.00004  -0.00003  -3.12606
   D98        0.00031   0.00001   0.00017  -0.00015   0.00003   0.00034
   D99        3.06146   0.00002   0.00053  -0.00021   0.00032   3.06179
   D100      -3.12774   0.00001   0.00008  -0.00027  -0.00019  -3.12793
   D101      -0.06659   0.00001   0.00044  -0.00034   0.00010  -0.06649
   D102       0.00355   0.00000   0.00021  -0.00040  -0.00018   0.00337
   D103      -3.11322   0.00000   0.00003  -0.00022  -0.00019  -3.11341
   D104       3.12635   0.00000   0.00011  -0.00007   0.00004   3.12639
   D105       0.00957   0.00000  -0.00008   0.00011   0.00003   0.00961
   D106      -0.00236  -0.00001  -0.00024   0.00033   0.00010  -0.00227
   D107      -3.05644  -0.00001  -0.00059   0.00041  -0.00018  -3.05662
   D108       3.11452   0.00000  -0.00005   0.00015   0.00010   3.11462
   D109       0.06044  -0.00001  -0.00040   0.00023  -0.00018   0.06026
   D110       0.31923   0.00002   0.00041   0.00025   0.00065   0.31988
   D111       1.92071   0.00000  -0.00064  -0.00017  -0.00080   1.91991
   D112      -2.92123  -0.00001   0.00059   0.00035   0.00093  -2.92029
   D113      -1.31732  -0.00002   0.00028   0.00052   0.00080  -1.31653
   D114      -2.92248   0.00003   0.00083   0.00016   0.00099  -2.92149
   D115      -1.32100   0.00001  -0.00021  -0.00025  -0.00047  -1.32146
   D116       0.12025   0.00000   0.00101   0.00026   0.00127   0.12152
   D117       1.72415  -0.00002   0.00070   0.00044   0.00113   1.72529
   D118       0.17047   0.00001   0.00232   0.00038   0.00270   0.17317
   D119      -2.10741   0.00000   0.00252   0.00028   0.00279  -2.10462
   D120       0.01982   0.00001   0.00041   0.00089   0.00130   0.02112
   D121      -1.61303   0.00002   0.00169   0.00127   0.00297  -1.61006
   D122      -3.01954   0.00004   0.00022   0.00079   0.00101  -3.01853
   D123       1.67377   0.00003   0.00039   0.00065   0.00104   1.67481
   D124      -2.10023   0.00002   0.00009   0.00050   0.00059  -2.09964
   D125       2.55010   0.00003   0.00137   0.00089   0.00226   2.55236
   D126       1.14359   0.00005  -0.00011   0.00040   0.00030   1.14389
   D127      -0.44628   0.00004   0.00007   0.00026   0.00033  -0.44595
   D128       0.87609  -0.00002  -0.00108  -0.00076  -0.00184   0.87425
   D129      -2.28332  -0.00001  -0.00104  -0.00057  -0.00160  -2.28493
   D130       0.10210   0.00000   0.00044   0.00023   0.00067   0.10277
   D131      -3.09632   0.00001  -0.00059   0.00027  -0.00032  -3.09664
   D132      -3.02229  -0.00001   0.00039   0.00004   0.00044  -3.02185
   D133       0.06247   0.00000  -0.00064   0.00009  -0.00055   0.06192
   D134      -1.12040  -0.00001  -0.00009   0.00004  -0.00005  -1.12045
   D135       0.92178  -0.00001  -0.00006   0.00002  -0.00004   0.92174
   D136       3.05146  -0.00001  -0.00008   0.00004  -0.00003   3.05142
   D137       2.00424   0.00001  -0.00004   0.00022   0.00018   2.00442
   D138      -2.23677   0.00001  -0.00002   0.00021   0.00019  -2.23658
   D139      -0.10708   0.00000  -0.00003   0.00022   0.00019  -0.10689
   D140       3.05255  -0.00002   0.00053   0.00038   0.00091   3.05346
   D141       1.23250  -0.00002   0.00183   0.00077   0.00261   1.23511
   D142      -1.48569  -0.00003  -0.00069  -0.00007  -0.00076  -1.48645
   D143      -0.18461   0.00004   0.00031   0.00054   0.00085  -0.18376
   D144      -0.09519  -0.00005   0.00214   0.00065   0.00279  -0.09240
   D145      -1.58494   0.00002   0.00034   0.00025   0.00059  -1.58435
   D146       0.43315   0.00001   0.00024   0.00017   0.00041   0.43355
   D147       2.51498   0.00001   0.00048   0.00011   0.00059   2.51557
   D148       1.61350   0.00001   0.00137   0.00021   0.00158   1.61508
   D149      -2.65160   0.00000   0.00127   0.00013   0.00140  -2.65020
   D150      -0.56977   0.00000   0.00151   0.00007   0.00158  -0.56819
   D151       0.70446   0.00002   0.00214   0.00056   0.00269   0.70715
   D152      -2.50505   0.00002   0.00210   0.00075   0.00285  -2.50220
   D153      -1.36956   0.00001   0.00213   0.00054   0.00267  -1.36689
   D154       1.70412   0.00001   0.00209   0.00073   0.00282   1.70694
   D155       2.86542   0.00001   0.00197   0.00065   0.00262   2.86804
   D156      -0.34409   0.00001   0.00194   0.00084   0.00278  -0.34131
   D157       0.86275  -0.00001  -0.00140  -0.00021  -0.00161   0.86114
   D158      -2.20561  -0.00001  -0.00136  -0.00042  -0.00179  -2.20740
   D159       0.00114   0.00000  -0.00018   0.00042   0.00024   0.00138
   D160      -2.93820  -0.00002   0.00055  -0.00008   0.00047  -2.93773
   D161       3.07308  -0.00001  -0.00022   0.00061   0.00039   3.07348
   D162       0.13374  -0.00003   0.00051   0.00011   0.00062   0.13436
   D163      -2.63854  -0.00001   0.00113   0.00009   0.00122  -2.63732
   D164       0.56029   0.00000   0.00058   0.00018   0.00076   0.56105
   D165      -1.12308  -0.00003   0.00102  -0.00004   0.00098  -1.12210
   D166       2.14140  -0.00006   0.00075   0.00028   0.00103   2.14242
   D167      -2.91282   0.00001  -0.00215  -0.00068  -0.00283  -2.91565
   D168      -0.84232   0.00002  -0.00219  -0.00063  -0.00282  -0.84513
   D169       1.27453  -0.00001  -0.00210  -0.00065  -0.00275   1.27178
   D170       0.42931  -0.00001  -0.00144  -0.00117  -0.00260   0.42671
   D171       2.49981   0.00000  -0.00147  -0.00112  -0.00259   2.49723
   D172      -1.66653  -0.00002  -0.00138  -0.00114  -0.00252  -1.66905
   D173       3.12834   0.00001   0.00167   0.00035   0.00202   3.13037
   D174      -1.33584   0.00000   0.00030  -0.00007   0.00023  -1.33562
   D175       1.38582   0.00002   0.00279   0.00079   0.00358   1.38940
   D176       0.07061  -0.00006   0.00194   0.00017   0.00211   0.07272
   D177       1.08192   0.00000   0.00138  -0.00017   0.00120   1.08312
   D178       3.12441   0.00001   0.00100  -0.00006   0.00094   3.12536
   D179      -1.03232   0.00001   0.00093  -0.00003   0.00091  -1.03141
   D180      -0.91569  -0.00001   0.00131  -0.00018   0.00114  -0.91455
   D181       1.12680   0.00000   0.00094  -0.00006   0.00088   1.12768
   D182      -3.02993   0.00001   0.00087  -0.00003   0.00084  -3.02909
   D183      -3.02592   0.00000   0.00129  -0.00013   0.00116  -3.02476
   D184      -0.98343   0.00001   0.00091  -0.00001   0.00090  -0.98253
   D185       1.14302   0.00002   0.00084   0.00002   0.00087   1.14388
   D186      -3.06103   0.00000   0.00196  -0.00047   0.00149  -3.05954
   D187      -0.97605   0.00001   0.00192  -0.00045   0.00148  -0.97457
   D188       1.12561   0.00001   0.00217  -0.00051   0.00166   1.12727
   D189      -1.05309   0.00000   0.00200  -0.00049   0.00151  -1.05158
   D190       1.03189   0.00000   0.00197  -0.00047   0.00150   1.03339
   D191       3.13355   0.00000   0.00222  -0.00053   0.00168   3.13523
   D192       1.04182   0.00000   0.00213  -0.00055   0.00158   1.04340
   D193       3.12680   0.00000   0.00210  -0.00053   0.00157   3.12837
   D194      -1.05473   0.00000   0.00234  -0.00059   0.00175  -1.05297
   D195      -2.63362  -0.00001  -0.00057  -0.00014  -0.00070  -2.63432
   D196       0.53558   0.00002  -0.00080  -0.00001  -0.00081   0.53478
   D197       1.49988  -0.00002  -0.00097  -0.00005  -0.00101   1.49887
   D198      -1.61410   0.00000  -0.00120   0.00008  -0.00112  -1.61522
   D199      -0.47510  -0.00001  -0.00058  -0.00014  -0.00073  -0.47583
   D200       2.69410   0.00001  -0.00082  -0.00001  -0.00083   2.69327
   D201      -3.03078  -0.00001  -0.00124   0.00015  -0.00108  -3.03187
   D202       0.08259  -0.00004  -0.00099   0.00002  -0.00097   0.08162
   D203       0.01916  -0.00001  -0.00061   0.00038  -0.00023   0.01893
   D204       2.97629  -0.00005  -0.00072   0.00001  -0.00071   2.97558
   D205      -3.09435   0.00001  -0.00086   0.00051  -0.00034  -3.09469
   D206      -0.13722  -0.00002  -0.00097   0.00014  -0.00082  -0.13804
         Item               Value     Threshold  Converged?
 Maximum Force            0.000263     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.048197     0.001800     NO 
 RMS     Displacement     0.010750     0.001200     NO 
 Predicted change in Energy=-1.247022D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.608657   -1.247362    0.947900
      2          6           0        6.123492   -0.078186    0.081671
      3          6           0        5.183023    1.144747    0.094955
      4          6           0        3.852300    0.895790   -0.612386
      5          8           0        3.725033    0.060384   -1.553013
      6          8           0        2.823912    1.648540   -0.173558
      7          6           0        2.500401   -4.926114   -1.607219
      8          6           0        1.245520   -4.918638   -2.505597
      9          6           0        0.379892   -3.708350   -2.278466
     10          6           0        0.443787   -2.678756   -1.353809
     11          7           0       -0.733944   -3.402235   -3.081024
     12          6           0       -1.291049   -2.227562   -2.640070
     13          7           0       -0.597510   -1.766949   -1.590604
     14          6           0       -4.525645   -3.415815    2.485402
     15          6           0       -4.853890   -1.924838    2.710056
     16          6           0       -3.931505   -1.003151    1.957124
     17          6           0       -2.922083   -1.236320    1.035931
     18          7           0       -3.964032    0.394202    2.103307
     19          6           0       -3.000275    0.949012    1.294193
     20          7           0       -2.354041   -0.018232    0.633543
     21          1           0        4.638640   -1.603644    0.577252
     22          1           0        5.493353   -0.941522    1.998678
     23          1           0        6.308055   -2.092883    0.923354
     24          1           0        7.115839    0.233629    0.437511
     25          1           0        6.238795   -0.418958   -0.954420
     26          1           0        4.975546    1.480201    1.119105
     27          1           0        5.665905    1.989608   -0.420328
     28          1           0        3.120581   -4.040629   -1.788677
     29          1           0        3.106826   -5.815159   -1.812757
     30          1           0        2.227659   -4.944418   -0.544748
     31          1           0        1.557860   -4.949858   -3.560315
     32          1           0        0.661700   -5.834119   -2.325280
     33          1           0        1.155558   -2.509737   -0.563749
     34          1           0       -1.058373   -3.950475   -3.867623
     35          1           0       -2.142018   -1.741570   -3.088578
     36          1           0       -4.618972   -3.688418    1.426937
     37          1           0       -3.505965   -3.650940    2.813354
     38          1           0       -5.217876   -4.045542    3.054999
     39          1           0       -4.796531   -1.700918    3.785974
     40          1           0       -5.895006   -1.734226    2.408417
     41          1           0       -2.562966   -2.175881    0.651020
     42          1           0       -4.584508    0.906071    2.717644
     43          1           0       -2.779725    2.001127    1.219896
     44          8           0        0.916665    0.976345   -1.510060
     45          1           0        1.397376    0.426366   -2.165413
     46          1           0        1.837335    1.371379   -0.793383
     47          6           0       -2.778004    1.975991   -2.330150
     48          8           0       -2.114076    0.907461   -2.159623
     49          7           0       -2.198210    3.209607   -2.263478
     50          6           0       -0.755293    3.413026   -2.116794
     51          6           0       -0.272589    3.510616   -0.663098
     52          8           0       -0.749948    2.745163    0.240071
     53          7           0        0.730055    4.388890   -0.436857
     54          1           0       -0.223995    2.533328   -2.507515
     55          1           0       -0.462951    4.298472   -2.692191
     56          1           0       -2.790375    4.025013   -2.369466
     57          1           0        1.091275    4.917016   -1.223641
     58          6           0        1.492847    4.447871    0.825356
     59          1           0        2.074245    5.374093    0.842267
     60          1           0        0.799873    4.454199    1.672807
     61          1           0        2.166488    3.584667    0.888723
     62          6           0       -4.261297    1.926293   -2.641990
     63          1           0       -4.405526    1.437897   -3.612828
     64          1           0       -4.766596    1.312931   -1.889027
     65          1           0       -4.729834    2.915060   -2.676422
     66         30           0       -0.679641    0.109971   -0.660240
     67          6           0        1.871791   -0.374827    4.493537
     68          1           0        2.115324    0.687340    4.655696
     69          1           0        2.686480   -0.933891    4.972609
     70          6           0        1.895030   -0.716989    2.985557
     71          1           0        2.903908   -0.554207    2.577792
     72          1           0        1.667951   -1.778577    2.836337
     73          8           0        0.495423   -0.483893    1.021581
     74          6           0        0.944392    0.061059    2.084617
     75          7           0        0.617586    1.333845    2.413925
     76          1           0        1.014081    1.763943    3.238179
     77          1           0        0.099924    1.917405    1.747667
     78          6           0        0.539229   -0.727863    5.189231
     79          1           0        0.330689   -1.802428    5.103671
     80          1           0        0.577791   -0.479207    6.256935
     81          1           0       -0.306421   -0.185383    4.746174
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0934242      0.0764860      0.0696911
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.0102401199 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33019 LenP2D=  118781.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000499   -0.000660   -0.000304 Ang=  -0.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561393     A.U. after    9 cycles
            NFock=  9  Conv=0.55D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33019 LenP2D=  118781.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000025507   -0.000007300   -0.000006182
      3        6          -0.000001201    0.000000310    0.000020899
      4        6           0.000000395   -0.000001700    0.000041198
      5        8          -0.000073041   -0.000032829   -0.000031239
      6        8          -0.000007331   -0.000050247   -0.000016985
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000020055   -0.000008884    0.000015358
      9        6          -0.000031587    0.000002957    0.000019963
     10        6           0.000086434    0.000004095   -0.000055265
     11        7          -0.000011057    0.000038102    0.000013844
     12        6           0.000044798   -0.000023474    0.000011173
     13        7          -0.000063471    0.000013429   -0.000030194
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000009850   -0.000008783    0.000014231
     16        6           0.000005206    0.000047966   -0.000053553
     17        6           0.000005238   -0.000015776    0.000036256
     18        7           0.000023388   -0.000036488    0.000032575
     19        6          -0.000030747   -0.000010183    0.000006693
     20        7           0.000046261    0.000053007   -0.000036953
     21        1          -0.000016374    0.000002113   -0.000007270
     22        1           0.000000236   -0.000005587   -0.000004716
     23        1          -0.000008393    0.000001473   -0.000004702
     24        1          -0.000003073    0.000004231   -0.000004091
     25        1          -0.000005661   -0.000006335   -0.000000489
     26        1          -0.000007752    0.000001671   -0.000006024
     27        1           0.000007784    0.000007879   -0.000007678
     28        1           0.000002736    0.000003745   -0.000000200
     29        1           0.000006582    0.000004316   -0.000001779
     30        1           0.000000604    0.000000021   -0.000000491
     31        1           0.000000357   -0.000006290   -0.000004077
     32        1           0.000001087    0.000005476   -0.000013280
     33        1          -0.000021236   -0.000005554    0.000018080
     34        1          -0.000004966    0.000005122    0.000004070
     35        1           0.000002695   -0.000001643   -0.000015757
     36        1           0.000001294   -0.000000131   -0.000000611
     37        1           0.000007099    0.000002189    0.000002590
     38        1           0.000002849    0.000002102   -0.000000057
     39        1           0.000004469    0.000002987   -0.000000522
     40        1          -0.000000018   -0.000003583    0.000004394
     41        1          -0.000004468    0.000001488   -0.000015195
     42        1          -0.000003495   -0.000003917    0.000000621
     43        1           0.000003498   -0.000000550   -0.000009818
     44        8           0.000011858   -0.000017043   -0.000057164
     45        1           0.000055175    0.000042569    0.000003191
     46        1           0.000008591    0.000011787    0.000028169
     47        6           0.000020172    0.000049584   -0.000012598
     48        8          -0.000052899   -0.000023049   -0.000080857
     49        7           0.000014395   -0.000031279    0.000030908
     50        6           0.000017373   -0.000000075   -0.000035352
     51        6          -0.000111552    0.000166157   -0.000032895
     52        8           0.000114254   -0.000139192    0.000051719
     53        7           0.000030557   -0.000115935    0.000045623
     54        1          -0.000014961   -0.000006388    0.000012136
     55        1           0.000001509   -0.000013796    0.000024209
     56        1          -0.000002147    0.000001925   -0.000007169
     57        1           0.000019371    0.000007586   -0.000002508
     58        6          -0.000038370    0.000062242   -0.000045706
     59        1           0.000019239   -0.000003051    0.000020117
     60        1           0.000004408   -0.000020698   -0.000005006
     61        1           0.000027915   -0.000020231   -0.000002541
     62        6           0.000005197   -0.000008938    0.000010097
     63        1          -0.000000728   -0.000000737   -0.000002691
     64        1          -0.000007666   -0.000000380   -0.000001335
     65        1          -0.000003087    0.000000196   -0.000001707
     66       30          -0.000014190    0.000138490    0.000122507
     67        6          -0.000048776    0.000073540    0.000035228
     68        1           0.000005727   -0.000084846    0.000004873
     69        1           0.000013143    0.000019427   -0.000007085
     70        6          -0.000040642   -0.000075391   -0.000033428
     71        1           0.000056385    0.000034376    0.000001291
     72        1           0.000025463    0.000028503   -0.000029140
     73        8          -0.000171709   -0.000180559   -0.000021269
     74        6           0.000119910    0.000102206    0.000032689
     75        7           0.000049281    0.000169764    0.000034303
     76        1           0.000008724   -0.000035088    0.000039171
     77        1          -0.000086612   -0.000099212   -0.000068698
     78        6           0.000025048   -0.000066858    0.000001313
     79        1          -0.000019714    0.000064464   -0.000006457
     80        1           0.000010759    0.000010649    0.000045407
     81        1          -0.000021378   -0.000014888   -0.000024512
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000180559 RMS     0.000041171

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000272608 RMS     0.000025220
 Search for a local minimum.
 Step number  52 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52
 DE=  3.49D-06 DEPred=-1.25D-06 R=-2.80D+00
 Trust test=-2.80D+00 RLast= 3.65D-02 DXMaxT set to 7.88D-02
 ITU= -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1  1
 ITU=  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00082   0.00094   0.00166   0.00175   0.00222
     Eigenvalues ---    0.00230   0.00231   0.00234   0.00260   0.00312
     Eigenvalues ---    0.00373   0.00427   0.00451   0.00485   0.00551
     Eigenvalues ---    0.00573   0.00733   0.00887   0.01023   0.01046
     Eigenvalues ---    0.01109   0.01263   0.01349   0.01403   0.01501
     Eigenvalues ---    0.01557   0.01690   0.01781   0.01804   0.01859
     Eigenvalues ---    0.01900   0.01971   0.02017   0.02061   0.02203
     Eigenvalues ---    0.02224   0.02244   0.02344   0.02366   0.02604
     Eigenvalues ---    0.02657   0.02861   0.03125   0.03393   0.03411
     Eigenvalues ---    0.03485   0.03518   0.03670   0.03934   0.04027
     Eigenvalues ---    0.04110   0.04219   0.04280   0.04424   0.04712
     Eigenvalues ---    0.04798   0.05003   0.05158   0.05311   0.05377
     Eigenvalues ---    0.05386   0.05406   0.05417   0.05446   0.05474
     Eigenvalues ---    0.05496   0.05500   0.05530   0.05576   0.05719
     Eigenvalues ---    0.06111   0.06519   0.06827   0.06904   0.06961
     Eigenvalues ---    0.07306   0.07495   0.07570   0.07803   0.08331
     Eigenvalues ---    0.08397   0.08572   0.08866   0.09308   0.09356
     Eigenvalues ---    0.09393   0.09445   0.09585   0.09746   0.09822
     Eigenvalues ---    0.10068   0.10268   0.10550   0.10720   0.12172
     Eigenvalues ---    0.12472   0.12586   0.12872   0.12903   0.13177
     Eigenvalues ---    0.13390   0.13557   0.14210   0.14589   0.14814
     Eigenvalues ---    0.15637   0.15789   0.15871   0.15941   0.15962
     Eigenvalues ---    0.15973   0.15987   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16005   0.16008   0.16017   0.16017   0.16043
     Eigenvalues ---    0.16057   0.16066   0.16091   0.16133   0.16173
     Eigenvalues ---    0.16236   0.16434   0.16691   0.17354   0.18543
     Eigenvalues ---    0.20437   0.21049   0.21291   0.21728   0.21851
     Eigenvalues ---    0.22118   0.22226   0.22515   0.22641   0.22855
     Eigenvalues ---    0.22916   0.23444   0.23536   0.23582   0.24002
     Eigenvalues ---    0.24556   0.24838   0.25096   0.25135   0.25943
     Eigenvalues ---    0.26874   0.27881   0.27931   0.28086   0.28232
     Eigenvalues ---    0.28359   0.28626   0.29534   0.29719   0.30541
     Eigenvalues ---    0.30935   0.31668   0.31832   0.32215   0.33379
     Eigenvalues ---    0.33591   0.33636   0.33668   0.33673   0.33758
     Eigenvalues ---    0.33767   0.33782   0.33860   0.33987   0.33993
     Eigenvalues ---    0.34035   0.34041   0.34055   0.34070   0.34092
     Eigenvalues ---    0.34117   0.34127   0.34165   0.34179   0.34277
     Eigenvalues ---    0.34287   0.34301   0.34305   0.34372   0.34761
     Eigenvalues ---    0.35269   0.35496   0.36287   0.36304   0.36321
     Eigenvalues ---    0.36351   0.37115   0.37156   0.37233   0.37248
     Eigenvalues ---    0.37352   0.37579   0.38307   0.39353   0.39629
     Eigenvalues ---    0.40319   0.42447   0.42748   0.45164   0.45253
     Eigenvalues ---    0.45474   0.45596   0.45606   0.45625   0.47888
     Eigenvalues ---    0.48358   0.48794   0.49064   0.49229   0.49954
     Eigenvalues ---    0.54483   0.54953   0.55435   0.56401   0.60272
     Eigenvalues ---    0.71384   0.73024   0.75013   0.797251000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-5.47068217D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48482    0.09249   -1.11595    0.13049    0.40816
 Iteration  1 RMS(Cart)=  0.00906702 RMS(Int)=  0.00000553
 Iteration  2 RMS(Cart)=  0.00001917 RMS(Int)=  0.00000071
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000071
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00002   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00003   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00003   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91678  -0.00002   0.00005  -0.00003   0.00002   2.91681
    R2        2.07461  -0.00002  -0.00004  -0.00002  -0.00006   2.07455
    R3        2.07953   0.00000   0.00001   0.00001   0.00001   2.07954
    R4        2.07411   0.00000  -0.00002   0.00001  -0.00001   2.07410
    R5        2.91547  -0.00001  -0.00018   0.00002  -0.00015   2.91531
    R6        2.07750   0.00001   0.00001   0.00000   0.00001   2.07751
    R7        2.07259   0.00000   0.00001   0.00000   0.00001   2.07261
    R8        2.88648  -0.00001   0.00001  -0.00005  -0.00004   2.88644
    R9        2.07393   0.00000   0.00005   0.00000   0.00005   2.07398
   R10        2.08083   0.00000   0.00001   0.00000   0.00001   2.08084
   R11        2.38950  -0.00003  -0.00019  -0.00022  -0.00040   2.38910
   R12        2.54713   0.00002   0.00022   0.00021   0.00044   2.54756
   R13        4.60061   0.00005   0.00721   0.00749   0.01470   4.61530
   R14        2.26321   0.00001  -0.00105  -0.00296  -0.00401   2.25920
   R15        2.91647   0.00002   0.00003   0.00002   0.00005   2.91652
   R16        2.07150   0.00000  -0.00002   0.00000  -0.00001   2.07149
   R17        2.07043  -0.00001   0.00000   0.00000   0.00000   2.07043
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07317
   R19        2.84446   0.00001   0.00002   0.00001   0.00003   2.84449
   R20        2.07952  -0.00001   0.00000  -0.00001  -0.00001   2.07952
   R21        2.07996   0.00000   0.00000   0.00000   0.00001   2.07997
   R22        2.61789   0.00002   0.00002   0.00001   0.00003   2.61792
   R23        2.65803   0.00001   0.00002   0.00001   0.00004   2.65807
   R24        2.65354  -0.00002   0.00001   0.00001   0.00001   2.65356
   R25        2.03475   0.00000   0.00001   0.00000   0.00001   2.03477
   R26        2.59427  -0.00001   0.00005  -0.00001   0.00005   2.59432
   R27        1.91279   0.00000   0.00000   0.00000   0.00000   1.91279
   R28        2.53148   0.00001  -0.00003   0.00000  -0.00003   2.53146
   R29        2.03661   0.00000  -0.00002   0.00000  -0.00001   2.03660
   R30        3.96174  -0.00003   0.00065   0.00008   0.00073   3.96246
   R31        2.91608  -0.00001  -0.00003  -0.00001  -0.00004   2.91604
   R32        2.07300   0.00000  -0.00001   0.00000  -0.00001   2.07299
   R33        2.07232  -0.00001   0.00001   0.00000   0.00001   2.07233
   R34        2.07025   0.00000  -0.00001   0.00000  -0.00001   2.07024
   R35        2.84541  -0.00001  -0.00001   0.00000  -0.00001   2.84539
   R36        2.07958   0.00000   0.00000   0.00001   0.00001   2.07960
   R37        2.07977   0.00000  -0.00001   0.00000  -0.00001   2.07976
   R38        2.61977   0.00001   0.00000   0.00001   0.00001   2.61979
   R39        2.65574  -0.00005   0.00004  -0.00003   0.00001   2.65574
   R40        2.65123   0.00000   0.00004  -0.00001   0.00003   2.65126
   R41        2.03521  -0.00001  -0.00002   0.00000  -0.00002   2.03518
   R42        2.59884   0.00001  -0.00001   0.00002   0.00001   2.59886
   R43        1.91265   0.00000   0.00000   0.00000   0.00000   1.91265
   R44        2.52802  -0.00001  -0.00009  -0.00001  -0.00010   2.52792
   R45        2.03627   0.00000   0.00000  -0.00002  -0.00001   2.03626
   R46        4.00601   0.00004  -0.00051   0.00035  -0.00017   4.00584
   R47        1.85448  -0.00001  -0.00010  -0.00010  -0.00020   1.85428
   R48        2.32775  -0.00002   0.00101   0.00260   0.00361   2.33136
   R49        3.78936  -0.00003   0.00023  -0.00052  -0.00029   3.78907
   R50        2.39901   0.00001   0.00003   0.00000   0.00003   2.39904
   R51        2.57892  -0.00005  -0.00004   0.00002  -0.00002   2.57890
   R52        2.86583  -0.00001   0.00000   0.00000   0.00000   2.86583
   R53        4.20087  -0.00007   0.00071  -0.00003   0.00067   4.20154
   R54        2.76760   0.00000   0.00012  -0.00004   0.00008   2.76768
   R55        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R56        2.90044   0.00001  -0.00009  -0.00001  -0.00010   2.90034
   R57        2.07768   0.00002   0.00000   0.00003   0.00002   2.07770
   R58        2.07057   0.00000  -0.00004   0.00001  -0.00003   2.07055
   R59        2.41227   0.00006   0.00007   0.00002   0.00009   2.41237
   R60        2.55487  -0.00010  -0.00004  -0.00004  -0.00008   2.55478
   R61        5.26408  -0.00007  -0.01225  -0.00057  -0.01283   5.25125
   R62        1.91640   0.00000   0.00000  -0.00001  -0.00001   1.91639
   R63        2.78919   0.00002   0.00010  -0.00003   0.00007   2.78926
   R64        2.06681  -0.00002   0.00000  -0.00002  -0.00003   2.06678
   R65        2.06873   0.00001  -0.00002   0.00003   0.00001   2.06875
   R66        2.07261   0.00000   0.00000  -0.00001  -0.00001   2.07260
   R67        2.07169   0.00000   0.00000  -0.00001  -0.00001   2.07169
   R68        2.06879   0.00000  -0.00001   0.00001   0.00000   2.06879
   R69        2.06869   0.00000   0.00000   0.00000   0.00000   2.06869
   R70        4.03622   0.00006   0.00056   0.00057   0.00113   4.03735
   R71        2.08196  -0.00008  -0.00011  -0.00001  -0.00012   2.08184
   R72        2.07507  -0.00002  -0.00005   0.00001  -0.00004   2.07503
   R73        2.92244  -0.00005  -0.00016   0.00003  -0.00013   2.92231
   R74        2.91799  -0.00001  -0.00008   0.00005  -0.00003   2.91796
   R75        2.07922  -0.00004   0.00001  -0.00003  -0.00002   2.07920
   R76        2.07078  -0.00003   0.00005  -0.00003   0.00001   2.07079
   R77        2.87882   0.00001  -0.00005   0.00006   0.00000   2.87882
   R78        2.41160  -0.00002  -0.00003  -0.00002  -0.00006   2.41154
   R79        2.56002   0.00002   0.00005   0.00001   0.00006   2.56009
   R80        1.91001  -0.00005  -0.00009   0.00001  -0.00008   1.90994
   R81        1.93862  -0.00015  -0.00014  -0.00002  -0.00016   1.93846
   R82        2.07483  -0.00007  -0.00008  -0.00001  -0.00009   2.07474
   R83        2.07294  -0.00005  -0.00008   0.00001  -0.00007   2.07287
   R84        2.07501  -0.00003  -0.00004   0.00000  -0.00004   2.07497
    A1        1.92951   0.00000  -0.00003   0.00004   0.00001   1.92951
    A2        1.93940   0.00001  -0.00002   0.00003   0.00001   1.93941
    A3        1.93739  -0.00001  -0.00002  -0.00002  -0.00005   1.93734
    A4        1.89652   0.00000   0.00002   0.00001   0.00003   1.89655
    A5        1.88123   0.00000   0.00005  -0.00002   0.00003   1.88127
    A6        1.87782   0.00000   0.00001  -0.00004  -0.00003   1.87779
    A7        1.97390   0.00002  -0.00007   0.00008   0.00002   1.97392
    A8        1.91163   0.00000   0.00003  -0.00002   0.00001   1.91164
    A9        1.90697  -0.00001  -0.00009  -0.00001  -0.00010   1.90687
   A10        1.89931  -0.00001   0.00003  -0.00007  -0.00004   1.89927
   A11        1.89495   0.00000   0.00013   0.00003   0.00017   1.89512
   A12        1.87444   0.00000  -0.00003  -0.00003  -0.00005   1.87439
   A13        1.98001   0.00000   0.00024  -0.00001   0.00023   1.98024
   A14        1.94503   0.00000  -0.00006   0.00001  -0.00005   1.94498
   A15        1.91435   0.00000   0.00037  -0.00001   0.00035   1.91471
   A16        1.89364   0.00000  -0.00020   0.00004  -0.00016   1.89348
   A17        1.86544   0.00000  -0.00009  -0.00001  -0.00009   1.86535
   A18        1.85988   0.00000  -0.00029  -0.00002  -0.00031   1.85957
   A19        2.14106   0.00000   0.00037   0.00019   0.00056   2.14161
   A20        2.00745  -0.00002  -0.00045  -0.00021  -0.00067   2.00678
   A21        2.13455   0.00003   0.00008   0.00002   0.00011   2.13466
   A22        1.75589  -0.00004  -0.00079  -0.00080  -0.00159   1.75430
   A23        1.90792   0.00004   0.00060   0.00072   0.00132   1.90924
   A24        1.93879   0.00000   0.00002   0.00002   0.00003   1.93883
   A25        1.92280   0.00000   0.00002  -0.00001   0.00001   1.92281
   A26        1.94087   0.00000  -0.00002  -0.00001  -0.00003   1.94084
   A27        1.88733   0.00000   0.00004   0.00005   0.00009   1.88742
   A28        1.89067   0.00000  -0.00005  -0.00003  -0.00007   1.89059
   A29        1.88152   0.00000  -0.00001  -0.00002  -0.00003   1.88149
   A30        1.96455   0.00003   0.00004   0.00000   0.00004   1.96459
   A31        1.90392  -0.00001   0.00001   0.00001   0.00003   1.90395
   A32        1.90911  -0.00001  -0.00002  -0.00002  -0.00004   1.90907
   A33        1.90781   0.00000   0.00002   0.00002   0.00005   1.90785
   A34        1.91667  -0.00001  -0.00004  -0.00003  -0.00007   1.91660
   A35        1.85873   0.00001  -0.00001   0.00000  -0.00001   1.85872
   A36        2.30740   0.00001   0.00005  -0.00001   0.00004   2.30744
   A37        2.14634  -0.00001  -0.00001   0.00000  -0.00001   2.14632
   A38        1.82928  -0.00001  -0.00003   0.00001  -0.00002   1.82926
   A39        1.91329   0.00000   0.00004  -0.00003   0.00000   1.91330
   A40        2.26127  -0.00002  -0.00018   0.00000  -0.00018   2.26109
   A41        2.10832   0.00002   0.00013   0.00003   0.00016   2.10848
   A42        1.90107   0.00000   0.00000   0.00000   0.00000   1.90107
   A43        2.18871   0.00000  -0.00001   0.00001   0.00000   2.18871
   A44        2.19320   0.00000   0.00002  -0.00001   0.00001   2.19321
   A45        1.91320   0.00000   0.00001  -0.00002   0.00000   1.91319
   A46        2.18048   0.00001   0.00000   0.00002   0.00002   2.18050
   A47        2.18923  -0.00001  -0.00002  -0.00002  -0.00003   2.18920
   A48        1.86791   0.00001  -0.00001   0.00003   0.00002   1.86793
   A49        2.13597   0.00004  -0.00011  -0.00021  -0.00032   2.13564
   A50        2.25908  -0.00005  -0.00019   0.00034   0.00015   2.25924
   A51        1.94172   0.00000  -0.00003   0.00000  -0.00003   1.94170
   A52        1.94058   0.00000   0.00002   0.00000   0.00002   1.94060
   A53        1.92335   0.00000   0.00000   0.00000   0.00000   1.92335
   A54        1.89060   0.00000   0.00000   0.00000   0.00000   1.89060
   A55        1.88081   0.00000   0.00008   0.00001   0.00009   1.88090
   A56        1.88473   0.00000  -0.00007  -0.00001  -0.00008   1.88465
   A57        1.96962   0.00000  -0.00005   0.00002  -0.00003   1.96958
   A58        1.90482   0.00000  -0.00003  -0.00003  -0.00006   1.90477
   A59        1.90569   0.00000   0.00005   0.00001   0.00006   1.90575
   A60        1.90965   0.00000   0.00003  -0.00002   0.00001   1.90966
   A61        1.91392   0.00000  -0.00001   0.00002   0.00002   1.91394
   A62        1.85670   0.00000   0.00001  -0.00001   0.00000   1.85670
   A63        2.31225  -0.00002  -0.00007   0.00001  -0.00006   2.31219
   A64        2.14414   0.00001   0.00003   0.00000   0.00004   2.14417
   A65        1.82679   0.00001   0.00003  -0.00001   0.00002   1.82681
   A66        1.91704  -0.00001  -0.00003   0.00001  -0.00002   1.91701
   A67        2.24850   0.00000   0.00013  -0.00001   0.00012   2.24862
   A68        2.11756   0.00001  -0.00010   0.00000  -0.00009   2.11746
   A69        1.90044   0.00000  -0.00006   0.00001  -0.00005   1.90039
   A70        2.18975   0.00000  -0.00001   0.00000  -0.00001   2.18974
   A71        2.19283   0.00000   0.00007  -0.00002   0.00006   2.19289
   A72        1.91494   0.00000   0.00007   0.00000   0.00006   1.91500
   A73        2.18696  -0.00001  -0.00010  -0.00002  -0.00012   2.18684
   A74        2.18100   0.00001   0.00003   0.00002   0.00006   2.18106
   A75        1.86556   0.00000   0.00000  -0.00001  -0.00001   1.86556
   A76        2.14999  -0.00001  -0.00025  -0.00003  -0.00027   2.14972
   A77        2.26428   0.00002   0.00028   0.00004   0.00031   2.26460
   A78        1.77435  -0.00001   0.00048   0.00044   0.00092   1.77527
   A79        2.01621   0.00000  -0.00002  -0.00043  -0.00045   2.01576
   A80        2.07943   0.00001  -0.00023  -0.00004  -0.00027   2.07916
   A81        1.96558   0.00004  -0.00182  -0.00183  -0.00366   1.96192
   A82        2.13186   0.00000  -0.00009   0.00003  -0.00006   2.13180
   A83        2.10779  -0.00002   0.00005  -0.00003   0.00002   2.10782
   A84        2.04340   0.00002   0.00004   0.00000   0.00004   2.04344
   A85        2.38914   0.00004  -0.00068  -0.00023  -0.00091   2.38823
   A86        2.15199   0.00001  -0.00012   0.00004  -0.00009   2.15190
   A87        2.06464   0.00000   0.00009  -0.00002   0.00008   2.06472
   A88        2.06515  -0.00001   0.00000  -0.00001   0.00000   2.06515
   A89        1.99714  -0.00002  -0.00013   0.00002  -0.00011   1.99703
   A90        1.90643   0.00002   0.00008   0.00005   0.00012   1.90656
   A91        1.89918  -0.00001  -0.00004   0.00001  -0.00003   1.89915
   A92        1.80851  -0.00001  -0.00012  -0.00010  -0.00022   1.80829
   A93        1.94130   0.00003   0.00014   0.00007   0.00021   1.94151
   A94        1.90819  -0.00001   0.00008  -0.00006   0.00002   1.90821
   A95        2.11108  -0.00003  -0.00020  -0.00008  -0.00028   2.11081
   A96        2.01865   0.00004   0.00017   0.00004   0.00021   2.01886
   A97        2.15133  -0.00001   0.00002   0.00004   0.00005   2.15138
   A98        1.90620   0.00002   0.00230  -0.00032   0.00198   1.90818
   A99        2.06307  -0.00002  -0.00003  -0.00001  -0.00004   2.06303
   A100       2.15596   0.00001   0.00004   0.00003   0.00008   2.15603
   A101       2.04719   0.00001  -0.00005   0.00008   0.00003   2.04722
   A102       1.89841  -0.00002  -0.00006  -0.00003  -0.00009   1.89832
   A103       1.91250   0.00000   0.00003   0.00007   0.00010   1.91260
   A104       1.91280  -0.00001  -0.00004   0.00003  -0.00001   1.91279
   A105       1.89614   0.00002   0.00006   0.00000   0.00006   1.89620
   A106       1.91678   0.00003   0.00008  -0.00004   0.00004   1.91682
   A107       1.92689  -0.00001  -0.00007  -0.00003  -0.00010   1.92680
   A108       1.90220   0.00000   0.00004  -0.00004   0.00000   1.90220
   A109       1.90538  -0.00001   0.00000   0.00001   0.00000   1.90539
   A110       1.97740   0.00000  -0.00002   0.00002  -0.00001   1.97739
   A111       1.87419   0.00000   0.00000   0.00000   0.00000   1.87418
   A112       1.89465   0.00000   0.00000   0.00002   0.00002   1.89467
   A113       1.90724   0.00001  -0.00002   0.00000  -0.00001   1.90723
   A114       1.82104   0.00000  -0.00122  -0.00020  -0.00142   1.81963
   A115       1.73914   0.00000  -0.00113   0.00030  -0.00083   1.73831
   A116       1.61795   0.00001  -0.00126  -0.00008  -0.00134   1.61661
   A117       1.64984   0.00001  -0.00002  -0.00020  -0.00023   1.64961
   A118       1.49439  -0.00004   0.00033  -0.00018   0.00015   1.49454
   A119       1.41013  -0.00008   0.00130  -0.00032   0.00097   1.41110
   A120       1.50792   0.00004   0.00036  -0.00020   0.00016   1.50807
   A121       1.64369   0.00003   0.00038   0.00022   0.00060   1.64429
   A122       1.31640   0.00007   0.00106   0.00022   0.00128   1.31769
   A123       1.58667  -0.00004  -0.00027   0.00027   0.00000   1.58667
   A124       1.43269  -0.00003   0.00098   0.00018   0.00116   1.43385
   A125       1.59322   0.00001   0.00028   0.00008   0.00037   1.59359
   A126       1.83655  -0.00002  -0.00007   0.00000  -0.00007   1.83648
   A127       1.93211   0.00003   0.00009   0.00004   0.00013   1.93224
   A128       1.92290   0.00001   0.00012  -0.00003   0.00009   1.92298
   A129       1.87719   0.00002   0.00023  -0.00005   0.00018   1.87737
   A130       1.90424   0.00001  -0.00001  -0.00003  -0.00005   1.90420
   A131       1.98417  -0.00005  -0.00033   0.00006  -0.00027   1.98391
   A132       1.92029   0.00000   0.00030  -0.00006   0.00024   1.92053
   A133       1.92198  -0.00003  -0.00005  -0.00001  -0.00006   1.92192
   A134       2.04238   0.00008   0.00002   0.00010   0.00012   2.04250
   A135       1.85758   0.00003  -0.00024   0.00013  -0.00012   1.85747
   A136       1.85194  -0.00006  -0.00003  -0.00014  -0.00016   1.85177
   A137       1.85973  -0.00002  -0.00004  -0.00002  -0.00006   1.85968
   A138       2.39019  -0.00027   0.00007  -0.00047  -0.00039   2.38980
   A139       2.08757  -0.00006  -0.00008  -0.00004  -0.00012   2.08745
   A140       2.07902   0.00000   0.00014  -0.00001   0.00013   2.07914
   A141       2.11627   0.00006  -0.00006   0.00005  -0.00001   2.11625
   A142       2.09832  -0.00003   0.00008   0.00003   0.00012   2.09844
   A143       2.09244   0.00001  -0.00061   0.00005  -0.00056   2.09188
   A144       2.07775   0.00002   0.00041   0.00008   0.00048   2.07824
   A145       1.93110  -0.00002  -0.00011   0.00000  -0.00012   1.93099
   A146       1.93517   0.00001   0.00012  -0.00002   0.00010   1.93527
   A147       1.94967   0.00001   0.00004   0.00000   0.00003   1.94970
   A148       1.88008   0.00001   0.00002   0.00002   0.00004   1.88012
   A149       1.88157   0.00000  -0.00013   0.00005  -0.00007   1.88150
   A150       1.88370  -0.00001   0.00006  -0.00005   0.00001   1.88371
   A151       3.00762  -0.00005   0.00102   0.00123   0.00224   3.00987
   A152       3.23117  -0.00007   0.00008  -0.00052  -0.00045   3.23073
   A153       3.56018   0.00000  -0.00235   0.00010  -0.00225   3.55793
   A154       3.26779   0.00001  -0.00128  -0.00029  -0.00157   3.26622
   A155       3.13832  -0.00003  -0.00003  -0.00004  -0.00007   3.13825
   A156       3.24017   0.00002   0.00027  -0.00011   0.00015   3.24033
   A157       3.15680  -0.00001   0.00008   0.00001   0.00010   3.15690
   A158       3.25328   0.00000  -0.00027   0.00049   0.00022   3.25350
    D1        1.06650   0.00001   0.00025   0.00019   0.00043   1.06693
    D2       -3.09505   0.00000   0.00026   0.00014   0.00040  -3.09465
    D3       -1.04626   0.00000   0.00019   0.00010   0.00028  -1.04597
    D4       -1.04085   0.00000   0.00025   0.00013   0.00038  -1.04047
    D5        1.08079   0.00000   0.00026   0.00008   0.00035   1.08114
    D6        3.12958  -0.00001   0.00019   0.00004   0.00023   3.12981
    D7       -3.12988   0.00001   0.00027   0.00017   0.00044  -3.12944
    D8       -1.00824   0.00000   0.00028   0.00013   0.00041  -1.00783
    D9        1.04055   0.00000   0.00021   0.00008   0.00029   1.04085
   D10       -1.19433   0.00001   0.00014  -0.00009   0.00005  -1.19429
   D11        0.94911   0.00001   0.00000  -0.00004  -0.00003   0.94908
   D12        3.00443   0.00000  -0.00016  -0.00007  -0.00023   3.00420
   D13        2.96028   0.00000   0.00013  -0.00008   0.00005   2.96033
   D14       -1.17946   0.00000   0.00000  -0.00003  -0.00003  -1.17948
   D15        0.87586   0.00000  -0.00017  -0.00006  -0.00023   0.87564
   D16        0.92521   0.00000   0.00007  -0.00003   0.00005   0.92525
   D17        3.06865   0.00000  -0.00006   0.00002  -0.00003   3.06862
   D18       -1.15921   0.00000  -0.00023  -0.00001  -0.00023  -1.15944
   D19       -0.48402   0.00001   0.00398   0.00030   0.00429  -0.47973
   D20        2.67453   0.00001   0.00391   0.00051   0.00442   2.67895
   D21       -2.65556   0.00001   0.00404   0.00027   0.00431  -2.65125
   D22        0.50298   0.00001   0.00397   0.00048   0.00445   0.50743
   D23        1.62815   0.00001   0.00452   0.00028   0.00480   1.63295
   D24       -1.49650   0.00001   0.00445   0.00048   0.00494  -1.49156
   D25       -3.07570   0.00001   0.00093   0.00084   0.00176  -3.07393
   D26        0.04773   0.00001   0.00100   0.00061   0.00161   0.04934
   D27       -3.14092  -0.00003  -0.00031  -0.00056  -0.00087   3.14140
   D28        0.01755  -0.00003  -0.00038  -0.00036  -0.00074   0.01681
   D29       -0.20390   0.00001  -0.00233  -0.00114  -0.00347  -0.20737
   D30       -0.17053   0.00002  -0.00177  -0.00090  -0.00267  -0.17321
   D31        2.03117   0.00000  -0.00128  -0.00079  -0.00207   2.02910
   D32       -1.03865   0.00000   0.00024   0.00019   0.00043  -1.03822
   D33        1.08211   0.00000   0.00030   0.00023   0.00053   1.08264
   D34        3.10883   0.00000   0.00028   0.00024   0.00051   3.10934
   D35       -3.12960   0.00000   0.00016   0.00013   0.00029  -3.12932
   D36       -1.00885   0.00000   0.00022   0.00017   0.00039  -1.00846
   D37        1.01787   0.00000   0.00020   0.00017   0.00037   1.01824
   D38        1.06856   0.00000   0.00017   0.00016   0.00033   1.06889
   D39       -3.09387   0.00000   0.00023   0.00020   0.00044  -3.09343
   D40       -1.06715   0.00000   0.00021   0.00021   0.00042  -1.06673
   D41       -0.10679  -0.00001  -0.00049  -0.00164  -0.00212  -0.10891
   D42        3.01243   0.00000  -0.00013  -0.00152  -0.00165   3.01078
   D43       -2.22533  -0.00001  -0.00054  -0.00168  -0.00222  -2.22755
   D44        0.89389   0.00000  -0.00018  -0.00156  -0.00175   0.89214
   D45        2.02465  -0.00001  -0.00052  -0.00168  -0.00219   2.02246
   D46       -1.13931   0.00000  -0.00016  -0.00156  -0.00172  -1.14103
   D47        3.11682   0.00001   0.00032  -0.00008   0.00024   3.11706
   D48        0.00203   0.00002   0.00065   0.00027   0.00092   0.00295
   D49       -0.00536   0.00000   0.00001  -0.00018  -0.00017  -0.00553
   D50       -3.12015   0.00001   0.00034   0.00018   0.00051  -3.11964
   D51       -3.11740  -0.00002  -0.00024  -0.00055  -0.00079  -3.11819
   D52        0.00362  -0.00001   0.00011  -0.00027  -0.00017   0.00345
   D53        0.00705  -0.00001   0.00004  -0.00047  -0.00043   0.00662
   D54        3.12807   0.00000   0.00038  -0.00019   0.00020   3.12826
   D55        0.00173   0.00001  -0.00005   0.00076   0.00072   0.00244
   D56       -2.94368   0.00001   0.00146  -0.00006   0.00140  -2.94227
   D57        3.11927   0.00000  -0.00035   0.00045   0.00010   3.11937
   D58        0.17387   0.00000   0.00116  -0.00038   0.00079   0.17465
   D59       -0.00630   0.00002  -0.00007   0.00097   0.00090  -0.00540
   D60        3.11109   0.00001  -0.00013   0.00025   0.00011   3.11121
   D61       -3.12725   0.00001  -0.00042   0.00069   0.00028  -3.12698
   D62       -0.00986   0.00000  -0.00048  -0.00003  -0.00051  -0.01037
   D63        0.00282  -0.00002   0.00007  -0.00106  -0.00098   0.00184
   D64        2.92962  -0.00001  -0.00157  -0.00024  -0.00181   2.92781
   D65       -3.11442  -0.00001   0.00014  -0.00033  -0.00019  -3.11461
   D66       -0.18762   0.00000  -0.00150   0.00048  -0.00102  -0.18864
   D67       -1.96059  -0.00001  -0.00212   0.00051  -0.00160  -1.96219
   D68        1.16579   0.00000  -0.00220   0.00050  -0.00170   1.16409
   D69        2.81866   0.00003  -0.00210   0.00073  -0.00138   2.81729
   D70       -0.43462   0.00003  -0.00183   0.00024  -0.00159  -0.43622
   D71        1.42474  -0.00002  -0.00026  -0.00045  -0.00071   1.42403
   D72       -1.73206  -0.00001  -0.00034  -0.00046  -0.00081  -1.73287
   D73       -0.07919   0.00002  -0.00025  -0.00024  -0.00048  -0.07967
   D74        2.95071   0.00002   0.00002  -0.00073  -0.00070   2.95001
   D75       -1.06113   0.00000   0.00004  -0.00008  -0.00004  -1.06117
   D76        3.09494   0.00000   0.00006  -0.00005   0.00000   3.09495
   D77        1.07205   0.00000   0.00003  -0.00003   0.00000   1.07205
   D78        1.04780   0.00000   0.00003  -0.00008  -0.00005   1.04775
   D79       -1.07931   0.00000   0.00005  -0.00005  -0.00001  -1.07932
   D80       -3.10221   0.00000   0.00002  -0.00003  -0.00001  -3.10222
   D81        3.13701   0.00000  -0.00004  -0.00009  -0.00014   3.13687
   D82        1.00990   0.00000  -0.00003  -0.00006  -0.00009   1.00981
   D83       -1.01300   0.00000  -0.00005  -0.00004  -0.00009  -1.01309
   D84        0.09731   0.00001  -0.00373  -0.00089  -0.00463   0.09268
   D85       -3.03943   0.00000  -0.00340  -0.00082  -0.00421  -3.04364
   D86        2.22170   0.00001  -0.00379  -0.00093  -0.00472   2.21698
   D87       -0.91504   0.00000  -0.00345  -0.00085  -0.00430  -0.91934
   D88       -2.03124   0.00001  -0.00376  -0.00094  -0.00470  -2.03594
   D89        1.11521   0.00000  -0.00342  -0.00086  -0.00428   1.11092
   D90       -3.13574   0.00000   0.00026   0.00018   0.00044  -3.13530
   D91       -0.00876   0.00000   0.00026   0.00025   0.00051  -0.00825
   D92        0.00164   0.00000  -0.00003   0.00011   0.00008   0.00172
   D93        3.12862   0.00000  -0.00003   0.00018   0.00015   3.12877
   D94        3.13490  -0.00001  -0.00024  -0.00029  -0.00053   3.13437
   D95        0.01183   0.00000  -0.00021  -0.00016  -0.00037   0.01146
   D96       -0.00300  -0.00001   0.00002  -0.00022  -0.00021  -0.00321
   D97       -3.12606   0.00000   0.00005  -0.00010  -0.00006  -3.12612
   D98        0.00034   0.00000   0.00003   0.00004   0.00008   0.00042
   D99        3.06179   0.00001   0.00040   0.00008   0.00047   3.06226
   D100      -3.12793   0.00001   0.00004  -0.00002   0.00001  -3.12792
   D101      -0.06649   0.00001   0.00040   0.00001   0.00041  -0.06608
   D102       0.00337   0.00001   0.00000   0.00027   0.00027   0.00364
   D103      -3.11341   0.00001  -0.00004   0.00009   0.00006  -3.11336
   D104       3.12639   0.00000  -0.00003   0.00014   0.00012   3.12651
   D105       0.00961   0.00000  -0.00007  -0.00003  -0.00009   0.00951
   D106      -0.00227  -0.00001  -0.00002  -0.00019  -0.00021  -0.00248
   D107      -3.05662  -0.00001  -0.00038  -0.00022  -0.00060  -3.05723
   D108       3.11462   0.00000   0.00001  -0.00002   0.00000   3.11462
   D109       0.06026   0.00000  -0.00034  -0.00005  -0.00039   0.05987
   D110       0.31988   0.00001   0.00123   0.00013   0.00135   0.32124
   D111       1.91991   0.00001   0.00009   0.00001   0.00010   1.92001
   D112      -2.92029  -0.00001   0.00096   0.00024   0.00120  -2.91909
   D113      -1.31653   0.00000   0.00110   0.00038   0.00148  -1.31504
   D114      -2.92149   0.00001   0.00166   0.00016   0.00182  -2.91967
   D115      -1.32146   0.00001   0.00052   0.00004   0.00056  -1.32090
   D116       0.12152  -0.00001   0.00139   0.00027   0.00166   0.12319
   D117       1.72529   0.00000   0.00153   0.00042   0.00195   1.72723
   D118       0.17317   0.00001   0.00164   0.00069   0.00233   0.17551
   D119      -2.10462   0.00001   0.00157   0.00068   0.00225  -2.10237
   D120       0.02112   0.00002   0.00019   0.00191   0.00210   0.02322
   D121      -1.61006   0.00001   0.00150   0.00193   0.00343  -1.60663
   D122      -3.01853   0.00004   0.00047   0.00177   0.00224  -3.01629
   D123       1.67481   0.00002   0.00009   0.00175   0.00184   1.67666
   D124      -2.09964   0.00003  -0.00027   0.00170   0.00143  -2.09821
   D125       2.55236   0.00002   0.00103   0.00173   0.00276   2.55513
   D126       1.14389   0.00005   0.00000   0.00157   0.00157   1.14546
   D127      -0.44595   0.00003  -0.00038   0.00155   0.00118  -0.44477
   D128       0.87425  -0.00002  -0.00096  -0.00048  -0.00144   0.87281
   D129      -2.28493  -0.00001  -0.00108  -0.00027  -0.00134  -2.28627
   D130       0.10277   0.00000   0.00007   0.00002   0.00008   0.10286
   D131      -3.09664   0.00001  -0.00047   0.00028  -0.00019  -3.09683
   D132      -3.02185  -0.00001   0.00018  -0.00019  -0.00001  -3.02186
   D133       0.06192   0.00000  -0.00036   0.00007  -0.00028   0.06164
   D134      -1.12045   0.00000  -0.00011   0.00027   0.00016  -1.12029
   D135       0.92174   0.00000  -0.00009   0.00024   0.00015   0.92189
   D136       3.05142   0.00000  -0.00013   0.00027   0.00014   3.05156
   D137       2.00442   0.00000  -0.00022   0.00047   0.00025   2.00467
   D138      -2.23658   0.00000  -0.00021   0.00045   0.00024  -2.23633
   D139      -0.10689   0.00000  -0.00024   0.00047   0.00023  -0.10666
   D140       3.05346  -0.00002   0.00073   0.00005   0.00078   3.05424
   D141       1.23511  -0.00002   0.00186   0.00025   0.00211   1.23722
   D142      -1.48645  -0.00002  -0.00048   0.00036  -0.00013  -1.48658
   D143      -0.18376   0.00005   0.00064   0.00057   0.00121  -0.18255
   D144      -0.09240  -0.00005   0.00194   0.00074   0.00268  -0.08972
   D145      -1.58435   0.00002   0.00103  -0.00004   0.00099  -1.58336
   D146       0.43355   0.00001   0.00085  -0.00012   0.00073   0.43428
   D147       2.51557   0.00000   0.00097  -0.00016   0.00081   2.51638
   D148       1.61508   0.00001   0.00157  -0.00030   0.00126   1.61634
   D149      -2.65020   0.00000   0.00138  -0.00038   0.00100  -2.64920
   D150      -0.56819  -0.00001   0.00151  -0.00042   0.00109  -0.56710
   D151       0.70715   0.00003   0.00203  -0.00026   0.00177   0.70892
   D152      -2.50220   0.00001   0.00188  -0.00027   0.00161  -2.50059
   D153      -1.36689   0.00001   0.00208  -0.00026   0.00182  -1.36507
   D154       1.70694   0.00000   0.00194  -0.00028   0.00166   1.70860
   D155       2.86804   0.00002   0.00199  -0.00017   0.00181   2.86986
   D156      -0.34131   0.00000   0.00185  -0.00019   0.00166  -0.33965
   D157       0.86114   0.00000  -0.00098   0.00036  -0.00062   0.86052
   D158      -2.20740   0.00001  -0.00083   0.00038  -0.00045  -2.20785
   D159       0.00138   0.00000   0.00015   0.00042   0.00057   0.00195
   D160      -2.93773  -0.00002   0.00038  -0.00018   0.00020  -2.93753
   D161       3.07348  -0.00001  -0.00001   0.00041   0.00040   3.07387
   D162       0.13436  -0.00003   0.00023  -0.00020   0.00003   0.13439
   D163      -2.63732  -0.00002   0.00037  -0.00030   0.00007  -2.63725
   D164       0.56105  -0.00002   0.00034  -0.00033   0.00001   0.56106
   D165      -1.12210  -0.00004   0.00039  -0.00047  -0.00008  -1.12218
   D166       2.14242  -0.00005   0.00001  -0.00007  -0.00006   2.14237
   D167      -2.91565   0.00001  -0.00157  -0.00056  -0.00213  -2.91778
   D168      -0.84513   0.00002  -0.00152  -0.00053  -0.00205  -0.84718
   D169       1.27178  -0.00001  -0.00161  -0.00050  -0.00212   1.26966
   D170       0.42671  -0.00001  -0.00134  -0.00115  -0.00249   0.42422
   D171       2.49723   0.00000  -0.00129  -0.00112  -0.00241   2.49482
   D172      -1.66905  -0.00002  -0.00138  -0.00109  -0.00248  -1.67152
   D173       3.13037   0.00001   0.00139   0.00078   0.00217   3.13254
   D174      -1.33562   0.00001   0.00019   0.00058   0.00077  -1.33484
   D175       1.38940   0.00001   0.00255   0.00047   0.00302   1.39241
   D176       0.07272  -0.00006   0.00149   0.00024   0.00173   0.07445
   D177       1.08312  -0.00001   0.00136   0.00008   0.00143   1.08455
   D178       3.12536   0.00001   0.00121   0.00018   0.00140   3.12675
   D179      -1.03141   0.00001   0.00113   0.00023   0.00137  -1.03005
   D180      -0.91455  -0.00002   0.00127   0.00008   0.00135  -0.91320
   D181       1.12768   0.00000   0.00112   0.00019   0.00131   1.12900
   D182      -3.02909   0.00001   0.00105   0.00023   0.00128  -3.02781
   D183      -3.02476  -0.00001   0.00133   0.00012   0.00145  -3.02331
   D184      -0.98253   0.00001   0.00119   0.00022   0.00141  -0.98112
   D185       1.14388   0.00002   0.00111   0.00027   0.00138   1.14527
   D186      -3.05954   0.00001   0.00170  -0.00054   0.00116  -3.05838
   D187      -0.97457   0.00001   0.00173  -0.00054   0.00120  -0.97338
   D188       1.12727   0.00000   0.00191  -0.00061   0.00130   1.12857
   D189      -1.05158   0.00000   0.00167  -0.00057   0.00110  -1.05048
   D190       1.03339   0.00000   0.00170  -0.00057   0.00114   1.03453
   D191       3.13523  -0.00001   0.00188  -0.00064   0.00124   3.13648
   D192       1.04340  -0.00001   0.00174  -0.00062   0.00112   1.04452
   D193       3.12837   0.00000   0.00177  -0.00061   0.00116   3.12953
   D194      -1.05297  -0.00001   0.00195  -0.00068   0.00126  -1.05171
   D195      -2.63432  -0.00001  -0.00035  -0.00141  -0.00175  -2.63607
   D196       0.53478   0.00001  -0.00038  -0.00120  -0.00158   0.53319
   D197       1.49887  -0.00002  -0.00073  -0.00129  -0.00202   1.49685
   D198      -1.61522   0.00001  -0.00076  -0.00109  -0.00185  -1.61707
   D199      -0.47583  -0.00002  -0.00043  -0.00137  -0.00179  -0.47762
   D200       2.69327   0.00001  -0.00046  -0.00116  -0.00162   2.69165
   D201      -3.03187  -0.00001  -0.00007  -0.00046  -0.00053  -3.03239
   D202       0.08162  -0.00004  -0.00003  -0.00067  -0.00070   0.08092
   D203       0.01893  -0.00002  -0.00044  -0.00062  -0.00105   0.01787
   D204       2.97558  -0.00002  -0.00113   0.00041  -0.00073   2.97485
   D205      -3.09469   0.00001  -0.00047  -0.00041  -0.00088  -3.09557
   D206      -0.13804   0.00000  -0.00117   0.00062  -0.00055  -0.13859
         Item               Value     Threshold  Converged?
 Maximum Force            0.000273     0.000450     YES
 RMS     Force            0.000025     0.000300     YES
 Maximum Displacement     0.035531     0.001800     NO 
 RMS     Displacement     0.009072     0.001200     NO 
 Predicted change in Energy=-1.113782D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.613796   -1.245068    0.944611
      2          6           0        6.125626   -0.073916    0.079250
      3          6           0        5.181715    1.146257    0.092842
      4          6           0        3.851887    0.894214   -0.615038
      5          8           0        3.725456    0.056109   -1.553087
      6          8           0        2.822960    1.648271   -0.179016
      7          6           0        2.504215   -4.919278   -1.615427
      8          6           0        1.245901   -4.914657   -2.509056
      9          6           0        0.379066   -3.705634   -2.279698
     10          6           0        0.443411   -2.676251   -1.354817
     11          7           0       -0.737188   -3.401080   -3.079522
     12          6           0       -1.295544   -2.227764   -2.636471
     13          7           0       -0.599838   -1.765984   -1.588972
     14          6           0       -4.517861   -3.421316    2.488525
     15          6           0       -4.846160   -1.930977    2.717154
     16          6           0       -3.927157   -1.007386    1.962436
     17          6           0       -2.917923   -1.238637    1.040543
     18          7           0       -3.963241    0.389994    2.107567
     19          6           0       -3.001447    0.946632    1.297361
     20          7           0       -2.353368   -0.019358    0.636793
     21          1           0        4.645187   -1.604196    0.573122
     22          1           0        5.496825   -0.940062    1.995455
     23          1           0        6.315867   -2.088363    0.920189
     24          1           0        7.116924    0.240568    0.435679
     25          1           0        6.242431   -0.413905   -0.956937
     26          1           0        4.972868    1.480483    1.117143
     27          1           0        5.662176    1.993078   -0.421494
     28          1           0        3.122021   -4.032713   -1.799649
     29          1           0        3.111496   -5.807330   -1.822718
     30          1           0        2.235508   -4.937478   -0.551927
     31          1           0        1.554254   -4.946358   -3.564927
     32          1           0        0.664283   -5.830933   -2.325659
     33          1           0        1.157096   -2.506251   -0.566686
     34          1           0       -1.062653   -3.949661   -3.865453
     35          1           0       -2.148510   -1.743125   -3.082628
     36          1           0       -4.615058   -3.692010    1.429923
     37          1           0       -3.496790   -3.656425    2.812148
     38          1           0       -5.207466   -4.052513    3.059672
     39          1           0       -4.784822   -1.709046    3.793271
     40          1           0       -5.888524   -1.740396    2.419847
     41          1           0       -2.556684   -2.177479    0.655898
     42          1           0       -4.584564    0.900699    2.722014
     43          1           0       -2.783713    1.999266    1.222192
     44          8           0        0.913731    0.976727   -1.512963
     45          1           0        1.391529    0.426394   -2.169986
     46          1           0        1.837915    1.371298   -0.797267
     47          6           0       -2.783603    1.973455   -2.328080
     48          8           0       -2.119040    0.905289   -2.157648
     49          7           0       -2.204186    3.207306   -2.262680
     50          6           0       -0.761121    3.411202   -2.117701
     51          6           0       -0.276813    3.508256   -0.664557
     52          8           0       -0.751699    2.740696    0.238198
     53          7           0        0.724404    4.388111   -0.438409
     54          1           0       -0.229867    2.531823   -2.509235
     55          1           0       -0.469834    4.296919   -2.693188
     56          1           0       -2.796666    4.022483   -2.368654
     57          1           0        1.083408    4.918151   -1.224914
     58          6           0        1.488700    4.446998    0.822938
     59          1           0        2.069975    5.373292    0.839202
     60          1           0        0.796808    4.453058    1.671283
     61          1           0        2.162511    3.583867    0.885372
     62          6           0       -4.267224    1.923001   -2.638230
     63          1           0       -4.412362    1.433825   -3.608534
     64          1           0       -4.771473    1.310028   -1.884246
     65          1           0       -4.736146    2.911580   -2.672864
     66         30           0       -0.680975    0.111680   -0.659156
     67          6           0        1.879228   -0.370333    4.491228
     68          1           0        2.121043    0.692311    4.652405
     69          1           0        2.695978   -0.927545    4.968893
     70          6           0        1.899668   -0.713221    2.983442
     71          1           0        2.907555   -0.550171    2.573367
     72          1           0        1.672901   -1.775029    2.835268
     73          8           0        0.497775   -0.481578    1.021059
     74          6           0        0.946822    0.063700    2.083859
     75          7           0        0.618281    1.335884    2.413902
     76          1           0        1.014164    1.766152    3.238310
     77          1           0        0.099555    1.918527    1.747796
     78          6           0        0.548828   -0.725751    5.189806
     79          1           0        0.342960   -1.800924    5.106052
     80          1           0        0.588562   -0.475522    6.257061
     81          1           0       -0.299010   -0.186157    4.747459
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0934595      0.0764607      0.0697066
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.2462776422 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33019 LenP2D=  118774.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000003   -0.000581   -0.000421 Ang=   0.08 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561185     A.U. after    9 cycles
            NFock=  9  Conv=0.43D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33019 LenP2D=  118774.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016852   -0.000020784   -0.000005292
      3        6           0.000007775    0.000004824    0.000012208
      4        6           0.000032951    0.000043211   -0.000003876
      5        8          -0.000063276   -0.000033399   -0.000006640
      6        8          -0.000088765   -0.000041463   -0.000044370
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000011829   -0.000002976    0.000010088
      9        6          -0.000019899    0.000008281    0.000027153
     10        6           0.000040065    0.000033802    0.000002912
     11        7           0.000035786   -0.000028529   -0.000035062
     12        6          -0.000043358    0.000047092    0.000073489
     13        7          -0.000029306   -0.000055578   -0.000112888
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000007051   -0.000001929    0.000009672
     16        6           0.000005128    0.000036642   -0.000036201
     17        6           0.000013049    0.000013593    0.000029154
     18        7           0.000003711   -0.000048880    0.000008009
     19        6          -0.000010061    0.000021089    0.000017671
     20        7           0.000037528    0.000007927   -0.000052591
     21        1          -0.000011224    0.000000277   -0.000004704
     22        1          -0.000002344   -0.000006479   -0.000005100
     23        1          -0.000008055   -0.000002194   -0.000004042
     24        1          -0.000002952    0.000004033   -0.000003350
     25        1          -0.000003594   -0.000003345   -0.000000867
     26        1          -0.000008620    0.000001468   -0.000005362
     27        1           0.000000744   -0.000001878    0.000000447
     28        1          -0.000000536    0.000005483    0.000001968
     29        1           0.000005575    0.000003633    0.000000205
     30        1           0.000001011   -0.000000184   -0.000000264
     31        1          -0.000001486   -0.000002427   -0.000003313
     32        1           0.000000924    0.000002912   -0.000007898
     33        1          -0.000011260    0.000003342    0.000012748
     34        1          -0.000000825   -0.000000159    0.000000238
     35        1          -0.000002506    0.000005132   -0.000007838
     36        1           0.000001440   -0.000001946    0.000000286
     37        1           0.000005619    0.000003016    0.000002499
     38        1           0.000004340    0.000000662    0.000000921
     39        1           0.000006396    0.000007355   -0.000001083
     40        1           0.000001446   -0.000005910    0.000007834
     41        1          -0.000000453   -0.000003930   -0.000011685
     42        1          -0.000005418   -0.000002270   -0.000001175
     43        1           0.000005230   -0.000004343   -0.000006384
     44        8           0.000036128    0.000001249    0.000006691
     45        1           0.000047932    0.000020649    0.000015932
     46        1           0.000040498   -0.000005000    0.000022306
     47        6           0.000018189   -0.000002649   -0.000003995
     48        8          -0.000025611    0.000017310   -0.000083730
     49        7          -0.000003359   -0.000002895    0.000027982
     50        6           0.000037737    0.000001321   -0.000032266
     51        6          -0.000116396    0.000143220   -0.000002468
     52        8           0.000114475   -0.000099912    0.000019268
     53        7           0.000021218   -0.000106235    0.000027620
     54        1          -0.000014219   -0.000003164    0.000011673
     55        1          -0.000002604   -0.000007814    0.000018974
     56        1          -0.000000880   -0.000000178   -0.000008259
     57        1           0.000018941    0.000008290   -0.000001856
     58        6          -0.000016960    0.000041908   -0.000018232
     59        1           0.000013065   -0.000006985    0.000013149
     60        1           0.000005038   -0.000010712   -0.000010712
     61        1           0.000015221   -0.000010368   -0.000000719
     62        6           0.000002568   -0.000003229    0.000010849
     63        1           0.000000135   -0.000000617   -0.000001593
     64        1          -0.000007023   -0.000000819   -0.000001623
     65        1          -0.000002557    0.000000286   -0.000000209
     66       30          -0.000037214    0.000112017    0.000104002
     67        6          -0.000029586    0.000045128    0.000031697
     68        1          -0.000000338   -0.000044897   -0.000002094
     69        1           0.000002583    0.000008342   -0.000004584
     70        6          -0.000041972   -0.000083112   -0.000022279
     71        1           0.000047527    0.000039108   -0.000006894
     72        1           0.000018767    0.000025611   -0.000024982
     73        8          -0.000135312   -0.000155024   -0.000012051
     74        6           0.000109479    0.000058152    0.000048207
     75        7           0.000017131    0.000117758    0.000051177
     76        1          -0.000004468   -0.000016488    0.000020308
     77        1          -0.000032729   -0.000064355   -0.000061681
     78        6           0.000023362   -0.000053029    0.000003188
     79        1          -0.000011589    0.000036103   -0.000003524
     80        1           0.000007616    0.000007577    0.000021761
     81        1          -0.000012393    0.000001838   -0.000021599
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000155024 RMS     0.000035057

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000212196 RMS     0.000020160
 Search for a local minimum.
 Step number  53 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53
 DE=  2.08D-06 DEPred=-1.11D-06 R=-1.87D+00
 Trust test=-1.87D+00 RLast= 3.15D-02 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1  1
 ITU=  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00075   0.00092   0.00166   0.00177   0.00221
     Eigenvalues ---    0.00230   0.00231   0.00235   0.00259   0.00302
     Eigenvalues ---    0.00374   0.00421   0.00445   0.00484   0.00550
     Eigenvalues ---    0.00576   0.00690   0.00881   0.01021   0.01047
     Eigenvalues ---    0.01110   0.01260   0.01354   0.01387   0.01501
     Eigenvalues ---    0.01560   0.01696   0.01788   0.01790   0.01882
     Eigenvalues ---    0.01884   0.01982   0.02022   0.02115   0.02197
     Eigenvalues ---    0.02233   0.02246   0.02347   0.02563   0.02613
     Eigenvalues ---    0.02848   0.02861   0.03124   0.03348   0.03399
     Eigenvalues ---    0.03486   0.03517   0.03685   0.03914   0.04041
     Eigenvalues ---    0.04104   0.04232   0.04303   0.04409   0.04691
     Eigenvalues ---    0.04785   0.05001   0.05153   0.05323   0.05356
     Eigenvalues ---    0.05385   0.05405   0.05417   0.05448   0.05471
     Eigenvalues ---    0.05491   0.05500   0.05530   0.05567   0.05726
     Eigenvalues ---    0.06128   0.06503   0.06840   0.06897   0.06959
     Eigenvalues ---    0.07299   0.07494   0.07561   0.07762   0.08313
     Eigenvalues ---    0.08344   0.08571   0.08664   0.09164   0.09355
     Eigenvalues ---    0.09392   0.09433   0.09561   0.09643   0.09831
     Eigenvalues ---    0.09912   0.10180   0.10606   0.10744   0.12169
     Eigenvalues ---    0.12477   0.12591   0.12876   0.12899   0.13194
     Eigenvalues ---    0.13286   0.13560   0.14250   0.14556   0.14853
     Eigenvalues ---    0.15627   0.15789   0.15877   0.15906   0.15960
     Eigenvalues ---    0.15972   0.15985   0.15991   0.15994   0.15996
     Eigenvalues ---    0.15997   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16007   0.16016   0.16018   0.16042
     Eigenvalues ---    0.16059   0.16079   0.16091   0.16122   0.16173
     Eigenvalues ---    0.16222   0.16279   0.16631   0.17330   0.18563
     Eigenvalues ---    0.20154   0.20977   0.21112   0.21758   0.21839
     Eigenvalues ---    0.22074   0.22189   0.22508   0.22617   0.22895
     Eigenvalues ---    0.22925   0.23100   0.23467   0.23584   0.24015
     Eigenvalues ---    0.24501   0.24760   0.25013   0.25123   0.26065
     Eigenvalues ---    0.27181   0.27888   0.27923   0.28081   0.28226
     Eigenvalues ---    0.28364   0.28608   0.28982   0.29616   0.29739
     Eigenvalues ---    0.30731   0.31659   0.31868   0.32223   0.33375
     Eigenvalues ---    0.33589   0.33634   0.33668   0.33674   0.33756
     Eigenvalues ---    0.33765   0.33782   0.33861   0.33987   0.33995
     Eigenvalues ---    0.34035   0.34041   0.34053   0.34070   0.34093
     Eigenvalues ---    0.34118   0.34125   0.34165   0.34174   0.34268
     Eigenvalues ---    0.34287   0.34301   0.34304   0.34364   0.34732
     Eigenvalues ---    0.35296   0.35485   0.36287   0.36305   0.36322
     Eigenvalues ---    0.36348   0.36931   0.37137   0.37169   0.37244
     Eigenvalues ---    0.37298   0.37362   0.37775   0.39293   0.39616
     Eigenvalues ---    0.40351   0.42470   0.42714   0.45165   0.45258
     Eigenvalues ---    0.45474   0.45588   0.45606   0.45624   0.47910
     Eigenvalues ---    0.48422   0.48739   0.49077   0.49207   0.49869
     Eigenvalues ---    0.52085   0.54937   0.55443   0.56203   0.57102
     Eigenvalues ---    0.71502   0.73081   0.74995   0.793361000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51   50   49
 RFO step:  Lambda=-4.36884447D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17011    0.55057   -1.23555    0.00078    0.51410
 Iteration  1 RMS(Cart)=  0.00437970 RMS(Int)=  0.00000307
 Iteration  2 RMS(Cart)=  0.00000406 RMS(Int)=  0.00000249
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000249
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685  -0.00002   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00002   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00003   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00002   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00002   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00002   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580  -0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91681  -0.00002  -0.00001  -0.00002  -0.00003   2.91677
    R2        2.07455  -0.00001  -0.00005   0.00000  -0.00006   2.07450
    R3        2.07954   0.00000   0.00001   0.00000   0.00001   2.07956
    R4        2.07410   0.00001   0.00000   0.00000   0.00001   2.07410
    R5        2.91531   0.00000  -0.00007  -0.00002  -0.00009   2.91523
    R6        2.07751   0.00000   0.00001   0.00001   0.00002   2.07753
    R7        2.07261   0.00000   0.00001   0.00000   0.00001   2.07261
    R8        2.88644  -0.00001  -0.00002  -0.00003  -0.00005   2.88639
    R9        2.07398   0.00000   0.00002   0.00001   0.00003   2.07401
   R10        2.08084   0.00000   0.00001   0.00000   0.00000   2.08084
   R11        2.38910   0.00001   0.00000  -0.00014  -0.00014   2.38895
   R12        2.54756  -0.00002   0.00001   0.00014   0.00015   2.54771
   R13        4.61530   0.00004   0.00022   0.00647   0.00670   4.62200
   R14        2.25920   0.00008   0.00062  -0.00174  -0.00113   2.25807
   R15        2.91652   0.00001   0.00007  -0.00001   0.00006   2.91658
   R16        2.07149   0.00000  -0.00001   0.00001   0.00000   2.07149
   R17        2.07043  -0.00001  -0.00001   0.00000  -0.00001   2.07042
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07317
   R19        2.84449   0.00001   0.00005   0.00000   0.00005   2.84454
   R20        2.07952   0.00000  -0.00002   0.00000  -0.00001   2.07950
   R21        2.07997   0.00000   0.00000   0.00001   0.00000   2.07997
   R22        2.61792   0.00002   0.00005   0.00000   0.00005   2.61797
   R23        2.65807   0.00000   0.00001   0.00001   0.00002   2.65809
   R24        2.65356  -0.00003  -0.00004   0.00002  -0.00001   2.65354
   R25        2.03477   0.00000   0.00001   0.00000   0.00001   2.03478
   R26        2.59432  -0.00001   0.00000  -0.00001  -0.00001   2.59431
   R27        1.91279   0.00000   0.00000   0.00000   0.00000   1.91279
   R28        2.53146   0.00002   0.00001   0.00000   0.00001   2.53147
   R29        2.03660   0.00000  -0.00002   0.00000  -0.00001   2.03658
   R30        3.96246  -0.00002  -0.00012   0.00019   0.00008   3.96254
   R31        2.91604  -0.00001  -0.00004   0.00000  -0.00004   2.91600
   R32        2.07299   0.00000  -0.00001   0.00000   0.00000   2.07299
   R33        2.07233  -0.00001  -0.00001  -0.00001  -0.00001   2.07231
   R34        2.07024   0.00000   0.00000   0.00000   0.00000   2.07024
   R35        2.84539  -0.00001  -0.00002   0.00000  -0.00001   2.84538
   R36        2.07960   0.00000   0.00000   0.00000   0.00001   2.07960
   R37        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R38        2.61979   0.00000   0.00001   0.00003   0.00004   2.61983
   R39        2.65574  -0.00004  -0.00005  -0.00003  -0.00009   2.65566
   R40        2.65126  -0.00001   0.00004  -0.00001   0.00004   2.65130
   R41        2.03518   0.00000  -0.00002   0.00000  -0.00001   2.03517
   R42        2.59886   0.00001   0.00001   0.00001   0.00001   2.59887
   R43        1.91265   0.00000   0.00000   0.00000  -0.00001   1.91264
   R44        2.52792   0.00000  -0.00005   0.00001  -0.00004   2.52789
   R45        2.03626   0.00000   0.00000  -0.00001  -0.00002   2.03624
   R46        4.00584   0.00005   0.00006   0.00056   0.00062   4.00646
   R47        1.85428   0.00000  -0.00003  -0.00006  -0.00008   1.85420
   R48        2.33136   0.00003  -0.00090   0.00227   0.00136   2.33272
   R49        3.78907  -0.00002  -0.00006  -0.00021  -0.00026   3.78880
   R50        2.39904  -0.00001   0.00005  -0.00002   0.00002   2.39906
   R51        2.57890  -0.00002  -0.00009   0.00004  -0.00005   2.57884
   R52        2.86583  -0.00001  -0.00002   0.00001  -0.00001   2.86582
   R53        4.20154  -0.00005  -0.00081   0.00034  -0.00047   4.20107
   R54        2.76768  -0.00001   0.00005  -0.00004   0.00001   2.76769
   R55        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R56        2.90034   0.00001  -0.00004   0.00001  -0.00003   2.90032
   R57        2.07770   0.00002   0.00001   0.00001   0.00002   2.07772
   R58        2.07055   0.00000  -0.00002   0.00001  -0.00001   2.07053
   R59        2.41237   0.00007   0.00009   0.00004   0.00013   2.41249
   R60        2.55478  -0.00010  -0.00014  -0.00005  -0.00019   2.55460
   R61        5.25125  -0.00004  -0.00426  -0.00166  -0.00591   5.24534
   R62        1.91639   0.00000   0.00000  -0.00001  -0.00001   1.91638
   R63        2.78926   0.00000   0.00008  -0.00003   0.00005   2.78931
   R64        2.06678  -0.00001  -0.00004  -0.00001  -0.00004   2.06674
   R65        2.06875   0.00001   0.00000   0.00002   0.00002   2.06877
   R66        2.07260   0.00000   0.00000  -0.00001   0.00000   2.07260
   R67        2.07169   0.00000  -0.00001   0.00000  -0.00001   2.07168
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06869   0.00000   0.00000   0.00000   0.00000   2.06869
   R70        4.03735   0.00004   0.00103   0.00025   0.00127   4.03862
   R71        2.08184  -0.00004  -0.00016   0.00001  -0.00015   2.08170
   R72        2.07503  -0.00001  -0.00004   0.00001  -0.00004   2.07499
   R73        2.92231  -0.00002  -0.00017   0.00003  -0.00014   2.92216
   R74        2.91796   0.00001  -0.00003   0.00004   0.00002   2.91798
   R75        2.07920  -0.00004  -0.00005  -0.00002  -0.00007   2.07913
   R76        2.07079  -0.00003  -0.00002  -0.00001  -0.00004   2.07076
   R77        2.87882   0.00002   0.00001   0.00008   0.00009   2.87891
   R78        2.41154  -0.00004   0.00004  -0.00010  -0.00006   2.41148
   R79        2.56009   0.00002  -0.00001   0.00006   0.00005   2.56014
   R80        1.90994  -0.00002  -0.00008   0.00001  -0.00007   1.90986
   R81        1.93846  -0.00009  -0.00022  -0.00002  -0.00024   1.93822
   R82        2.07474  -0.00004  -0.00013   0.00000  -0.00012   2.07461
   R83        2.07287  -0.00002  -0.00009   0.00001  -0.00008   2.07279
   R84        2.07497  -0.00001  -0.00005   0.00000  -0.00005   2.07492
    A1        1.92951   0.00000   0.00001   0.00005   0.00005   1.92957
    A2        1.93941   0.00001   0.00003   0.00002   0.00004   1.93945
    A3        1.93734   0.00000  -0.00004  -0.00002  -0.00007   1.93728
    A4        1.89655   0.00000  -0.00001   0.00001  -0.00001   1.89655
    A5        1.88127   0.00000   0.00005  -0.00001   0.00004   1.88130
    A6        1.87779  -0.00001  -0.00002  -0.00004  -0.00007   1.87772
    A7        1.97392   0.00001   0.00000   0.00004   0.00003   1.97395
    A8        1.91164   0.00000  -0.00001   0.00003   0.00002   1.91167
    A9        1.90687  -0.00001  -0.00005  -0.00002  -0.00007   1.90680
   A10        1.89927  -0.00001  -0.00005  -0.00002  -0.00006   1.89920
   A11        1.89512   0.00000   0.00013  -0.00001   0.00011   1.89523
   A12        1.87439   0.00000  -0.00002  -0.00002  -0.00004   1.87435
   A13        1.98024   0.00000   0.00008   0.00003   0.00011   1.98035
   A14        1.94498   0.00000  -0.00005  -0.00002  -0.00007   1.94491
   A15        1.91471   0.00000   0.00017   0.00001   0.00017   1.91488
   A16        1.89348   0.00001  -0.00008   0.00004  -0.00004   1.89343
   A17        1.86535   0.00000  -0.00001  -0.00002  -0.00003   1.86532
   A18        1.85957   0.00000  -0.00012  -0.00004  -0.00016   1.85941
   A19        2.14161  -0.00003   0.00003   0.00014   0.00018   2.14180
   A20        2.00678   0.00000  -0.00012  -0.00020  -0.00032   2.00646
   A21        2.13466   0.00003   0.00008   0.00005   0.00014   2.13480
   A22        1.75430  -0.00001  -0.00029  -0.00054  -0.00083   1.75347
   A23        1.90924   0.00001   0.00016   0.00051   0.00067   1.90991
   A24        1.93883   0.00000   0.00000   0.00001   0.00001   1.93884
   A25        1.92281   0.00000   0.00000  -0.00003  -0.00003   1.92278
   A26        1.94084   0.00000  -0.00001   0.00000  -0.00001   1.94082
   A27        1.88742   0.00000   0.00006   0.00002   0.00008   1.88750
   A28        1.89059   0.00000  -0.00003  -0.00001  -0.00004   1.89055
   A29        1.88149   0.00000  -0.00002   0.00002  -0.00001   1.88149
   A30        1.96459   0.00002   0.00013   0.00004   0.00017   1.96477
   A31        1.90395  -0.00001  -0.00001   0.00001   0.00000   1.90395
   A32        1.90907  -0.00001  -0.00006  -0.00002  -0.00009   1.90898
   A33        1.90785   0.00000   0.00004   0.00000   0.00004   1.90789
   A34        1.91660  -0.00001  -0.00011  -0.00003  -0.00014   1.91646
   A35        1.85872   0.00001   0.00000   0.00000   0.00001   1.85873
   A36        2.30744   0.00001   0.00012   0.00005   0.00018   2.30762
   A37        2.14632  -0.00001  -0.00007  -0.00005  -0.00013   2.14620
   A38        1.82926  -0.00001  -0.00004   0.00001  -0.00003   1.82923
   A39        1.91330   0.00001   0.00003   0.00000   0.00003   1.91333
   A40        2.26109  -0.00001  -0.00016   0.00000  -0.00016   2.26093
   A41        2.10848   0.00000   0.00012   0.00000   0.00012   2.10860
   A42        1.90107   0.00000   0.00002  -0.00002   0.00000   1.90107
   A43        2.18871   0.00000  -0.00003   0.00001  -0.00002   2.18869
   A44        2.19321   0.00000   0.00001   0.00001   0.00001   2.19323
   A45        1.91319   0.00001   0.00000   0.00003   0.00003   1.91323
   A46        2.18050   0.00001   0.00007  -0.00001   0.00006   2.18055
   A47        2.18920  -0.00001  -0.00007  -0.00001  -0.00008   2.18912
   A48        1.86793  -0.00001  -0.00001  -0.00002  -0.00003   1.86789
   A49        2.13564   0.00005   0.00029  -0.00019   0.00011   2.13576
   A50        2.25924  -0.00005  -0.00046   0.00029  -0.00017   2.25907
   A51        1.94170   0.00000  -0.00001   0.00001   0.00000   1.94169
   A52        1.94060   0.00000   0.00002   0.00000   0.00002   1.94062
   A53        1.92335   0.00000  -0.00002   0.00000  -0.00002   1.92333
   A54        1.89060   0.00000   0.00000  -0.00001   0.00000   1.89059
   A55        1.88090   0.00000   0.00003  -0.00002   0.00001   1.88091
   A56        1.88465   0.00000  -0.00002   0.00001   0.00000   1.88465
   A57        1.96958  -0.00001  -0.00001   0.00005   0.00005   1.96963
   A58        1.90477   0.00000  -0.00002   0.00000  -0.00001   1.90475
   A59        1.90575   0.00000   0.00002  -0.00002  -0.00001   1.90574
   A60        1.90966   0.00000   0.00001  -0.00002  -0.00001   1.90965
   A61        1.91394   0.00000   0.00000  -0.00001  -0.00001   1.91393
   A62        1.85670   0.00000   0.00000  -0.00001  -0.00001   1.85669
   A63        2.31219  -0.00002  -0.00006   0.00006   0.00000   2.31220
   A64        2.14417   0.00001   0.00003  -0.00005  -0.00002   2.14415
   A65        1.82681   0.00001   0.00002  -0.00001   0.00002   1.82683
   A66        1.91701   0.00000  -0.00003   0.00001  -0.00002   1.91699
   A67        2.24862  -0.00001   0.00004  -0.00002   0.00002   2.24864
   A68        2.11746   0.00001  -0.00001   0.00001   0.00000   2.11746
   A69        1.90039   0.00000  -0.00001   0.00000  -0.00001   1.90038
   A70        2.18974   0.00000  -0.00001   0.00000  -0.00001   2.18973
   A71        2.19289   0.00000   0.00002  -0.00001   0.00001   2.19290
   A72        1.91500  -0.00001   0.00002   0.00001   0.00003   1.91504
   A73        2.18684   0.00000  -0.00008  -0.00001  -0.00009   2.18675
   A74        2.18106   0.00001   0.00006   0.00000   0.00006   2.18112
   A75        1.86556   0.00000  -0.00001  -0.00002  -0.00002   1.86553
   A76        2.14972   0.00000  -0.00020   0.00022   0.00002   2.14974
   A77        2.26460   0.00000   0.00023  -0.00016   0.00006   2.26466
   A78        1.77527   0.00000  -0.00015   0.00039   0.00023   1.77550
   A79        2.01576   0.00001   0.00032  -0.00033  -0.00002   2.01574
   A80        2.07916  -0.00001   0.00016  -0.00045  -0.00028   2.07888
   A81        1.96192   0.00002   0.00025  -0.00161  -0.00137   1.96055
   A82        2.13180  -0.00001  -0.00005   0.00000  -0.00005   2.13175
   A83        2.10782  -0.00001  -0.00003   0.00001  -0.00002   2.10780
   A84        2.04344   0.00001   0.00008  -0.00001   0.00007   2.04351
   A85        2.38823   0.00005   0.00037  -0.00036   0.00000   2.38824
   A86        2.15190   0.00000  -0.00009   0.00002  -0.00007   2.15184
   A87        2.06472   0.00000   0.00009  -0.00001   0.00007   2.06479
   A88        2.06515   0.00000   0.00002   0.00000   0.00002   2.06517
   A89        1.99703  -0.00001  -0.00018   0.00005  -0.00012   1.99690
   A90        1.90656   0.00001   0.00004   0.00001   0.00005   1.90661
   A91        1.89915  -0.00001   0.00002   0.00001   0.00003   1.89918
   A92        1.80829  -0.00001  -0.00006  -0.00010  -0.00016   1.80814
   A93        1.94151   0.00002   0.00024   0.00004   0.00028   1.94179
   A94        1.90821  -0.00001  -0.00007  -0.00002  -0.00009   1.90812
   A95        2.11081  -0.00002  -0.00029  -0.00003  -0.00031   2.11049
   A96        2.01886   0.00004   0.00016   0.00004   0.00020   2.01906
   A97        2.15138  -0.00001   0.00013  -0.00003   0.00010   2.15148
   A98        1.90818   0.00001   0.00080  -0.00017   0.00063   1.90881
   A99        2.06303  -0.00002  -0.00004  -0.00001  -0.00005   2.06298
   A100       2.15603   0.00001   0.00013   0.00002   0.00015   2.15619
   A101       2.04722   0.00001  -0.00001   0.00006   0.00004   2.04727
   A102       1.89832  -0.00002  -0.00008  -0.00001  -0.00009   1.89824
   A103       1.91260   0.00001  -0.00003   0.00008   0.00005   1.91265
   A104       1.91279  -0.00001  -0.00003   0.00001  -0.00002   1.91278
   A105       1.89620   0.00001   0.00013  -0.00002   0.00010   1.89630
   A106       1.91682   0.00002   0.00014  -0.00010   0.00004   1.91686
   A107       1.92680  -0.00001  -0.00014   0.00004  -0.00009   1.92670
   A108       1.90220   0.00000   0.00001   0.00001   0.00002   1.90223
   A109       1.90539  -0.00001  -0.00003  -0.00003  -0.00006   1.90533
   A110       1.97739   0.00000  -0.00002   0.00001  -0.00001   1.97738
   A111       1.87418   0.00000   0.00001   0.00000   0.00001   1.87419
   A112       1.89467   0.00000   0.00003   0.00000   0.00003   1.89470
   A113       1.90723   0.00001   0.00001   0.00001   0.00001   1.90725
   A114       1.81963   0.00001  -0.00020  -0.00032  -0.00052   1.81911
   A115       1.73831   0.00000  -0.00011   0.00023   0.00012   1.73843
   A116       1.61661   0.00003  -0.00045  -0.00017  -0.00062   1.61598
   A117       1.64961  -0.00003   0.00007  -0.00038  -0.00031   1.64930
   A118       1.49454  -0.00004   0.00024  -0.00034  -0.00010   1.49444
   A119       1.41110  -0.00007  -0.00006  -0.00021  -0.00027   1.41083
   A120       1.50807   0.00002   0.00017   0.00003   0.00020   1.50827
   A121       1.64429   0.00002   0.00038   0.00016   0.00054   1.64483
   A122       1.31769   0.00006   0.00045   0.00026   0.00071   1.31840
   A123       1.58667   0.00000  -0.00060   0.00038  -0.00022   1.58645
   A124       1.43385  -0.00004  -0.00022   0.00025   0.00003   1.43389
   A125       1.59359   0.00003   0.00054   0.00027   0.00081   1.59440
   A126       1.83648  -0.00001  -0.00008  -0.00002  -0.00010   1.83638
   A127       1.93224   0.00002   0.00020   0.00002   0.00022   1.93246
   A128       1.92298   0.00000   0.00008  -0.00001   0.00007   1.92305
   A129       1.87737   0.00000   0.00013  -0.00001   0.00011   1.87748
   A130       1.90420   0.00000  -0.00005   0.00000  -0.00005   1.90415
   A131       1.98391  -0.00002  -0.00026   0.00002  -0.00024   1.98367
   A132       1.92053  -0.00001   0.00020   0.00000   0.00020   1.92073
   A133       1.92192  -0.00003  -0.00010  -0.00001  -0.00011   1.92181
   A134       2.04250   0.00007   0.00014   0.00010   0.00024   2.04274
   A135       1.85747   0.00003   0.00010   0.00001   0.00011   1.85758
   A136       1.85177  -0.00005  -0.00035  -0.00005  -0.00040   1.85138
   A137       1.85968  -0.00002  -0.00001  -0.00006  -0.00007   1.85961
   A138       2.38980  -0.00021  -0.00087  -0.00023  -0.00110   2.38870
   A139       2.08745  -0.00003  -0.00016  -0.00010  -0.00026   2.08719
   A140       2.07914   0.00000   0.00000   0.00003   0.00002   2.07917
   A141       2.11625   0.00003   0.00016   0.00007   0.00023   2.11648
   A142       2.09844  -0.00003  -0.00019   0.00008  -0.00011   2.09833
   A143       2.09188   0.00002  -0.00011   0.00007  -0.00004   2.09184
   A144       2.07824   0.00000   0.00018   0.00005   0.00023   2.07847
   A145       1.93099  -0.00001  -0.00011   0.00001  -0.00010   1.93089
   A146       1.93527   0.00000   0.00008   0.00000   0.00008   1.93535
   A147       1.94970   0.00000   0.00005  -0.00004   0.00002   1.94972
   A148       1.88012   0.00001   0.00007   0.00000   0.00007   1.88019
   A149       1.88150   0.00001  -0.00003   0.00003   0.00000   1.88150
   A150       1.88371  -0.00001  -0.00006  -0.00001  -0.00006   1.88365
   A151       3.00987  -0.00004  -0.00007   0.00094   0.00087   3.01074
   A152       3.23073  -0.00006  -0.00026  -0.00052  -0.00079   3.22994
   A153       3.55793   0.00001  -0.00031  -0.00009  -0.00039   3.55754
   A154       3.26622   0.00000  -0.00039  -0.00054  -0.00093   3.26529
   A155       3.13825  -0.00001   0.00005  -0.00019  -0.00013   3.13812
   A156       3.24033   0.00001   0.00065  -0.00008   0.00057   3.24089
   A157       3.15690  -0.00001   0.00043  -0.00026   0.00017   3.15707
   A158       3.25350   0.00001  -0.00031   0.00049   0.00018   3.25368
    D1        1.06693   0.00000   0.00060  -0.00017   0.00044   1.06736
    D2       -3.09465   0.00000   0.00054  -0.00014   0.00039  -3.09425
    D3       -1.04597   0.00000   0.00048  -0.00016   0.00032  -1.04566
    D4       -1.04047   0.00000   0.00060  -0.00022   0.00038  -1.04009
    D5        1.08114   0.00000   0.00053  -0.00020   0.00033   1.08148
    D6        3.12981   0.00000   0.00047  -0.00021   0.00026   3.13007
    D7       -3.12944   0.00001   0.00064  -0.00016   0.00048  -3.12896
    D8       -1.00783   0.00000   0.00057  -0.00014   0.00043  -1.00739
    D9        1.04085   0.00000   0.00051  -0.00015   0.00036   1.04120
   D10       -1.19429   0.00000   0.00057   0.00004   0.00061  -1.19368
   D11        0.94908   0.00001   0.00049   0.00009   0.00058   0.94966
   D12        3.00420   0.00000   0.00041   0.00004   0.00045   3.00465
   D13        2.96033   0.00000   0.00061  -0.00001   0.00060   2.96093
   D14       -1.17948   0.00000   0.00053   0.00004   0.00058  -1.17891
   D15        0.87564   0.00000   0.00045  -0.00001   0.00044   0.87608
   D16        0.92525   0.00000   0.00060   0.00002   0.00062   0.92587
   D17        3.06862   0.00000   0.00052   0.00008   0.00059   3.06921
   D18       -1.15944   0.00000   0.00044   0.00003   0.00046  -1.15898
   D19       -0.47973   0.00000   0.00127   0.00054   0.00180  -0.47793
   D20        2.67895   0.00000   0.00110   0.00065   0.00175   2.68070
   D21       -2.65125   0.00001   0.00133   0.00051   0.00184  -2.64940
   D22        0.50743   0.00000   0.00117   0.00063   0.00180   0.50922
   D23        1.63295   0.00000   0.00152   0.00055   0.00207   1.63502
   D24       -1.49156   0.00000   0.00135   0.00066   0.00202  -1.48954
   D25       -3.07393   0.00000   0.00014   0.00104   0.00119  -3.07274
   D26        0.04934   0.00001   0.00032   0.00092   0.00124   0.05058
   D27        3.14140  -0.00001  -0.00015  -0.00082  -0.00097   3.14042
   D28        0.01681  -0.00002  -0.00032  -0.00071  -0.00102   0.01579
   D29       -0.20737   0.00001  -0.00022  -0.00146  -0.00169  -0.20906
   D30       -0.17321   0.00002   0.00011  -0.00088  -0.00075  -0.17396
   D31        2.02910   0.00000   0.00049  -0.00105  -0.00055   2.02855
   D32       -1.03822   0.00000   0.00012   0.00005   0.00017  -1.03805
   D33        1.08264   0.00000   0.00026   0.00007   0.00033   1.08297
   D34        3.10934   0.00000   0.00022   0.00007   0.00029   3.10963
   D35       -3.12932   0.00000   0.00004   0.00004   0.00008  -3.12924
   D36       -1.00846   0.00000   0.00018   0.00007   0.00024  -1.00821
   D37        1.01824   0.00000   0.00014   0.00006   0.00020   1.01845
   D38        1.06889   0.00000   0.00008   0.00004   0.00012   1.06901
   D39       -3.09343   0.00000   0.00021   0.00006   0.00028  -3.09316
   D40       -1.06673   0.00000   0.00018   0.00006   0.00024  -1.06650
   D41       -0.10891   0.00000  -0.00252   0.00022  -0.00230  -0.11121
   D42        3.01078   0.00001  -0.00177   0.00031  -0.00146   3.00932
   D43       -2.22755  -0.00001  -0.00263   0.00019  -0.00244  -2.22999
   D44        0.89214   0.00000  -0.00187   0.00028  -0.00160   0.89054
   D45        2.02246   0.00000  -0.00259   0.00020  -0.00239   2.02007
   D46       -1.14103   0.00000  -0.00184   0.00029  -0.00155  -1.14258
   D47        3.11706   0.00002   0.00063   0.00021   0.00085   3.11791
   D48        0.00295   0.00001   0.00102   0.00001   0.00103   0.00398
   D49       -0.00553   0.00001  -0.00002   0.00014   0.00012  -0.00540
   D50       -3.11964   0.00000   0.00037  -0.00006   0.00031  -3.11933
   D51       -3.11819   0.00000  -0.00036   0.00011  -0.00025  -3.11844
   D52        0.00345  -0.00001  -0.00039  -0.00022  -0.00060   0.00285
   D53        0.00662   0.00001   0.00022   0.00017   0.00039   0.00701
   D54        3.12826   0.00000   0.00019  -0.00015   0.00004   3.12830
   D55        0.00244  -0.00003  -0.00019  -0.00041  -0.00060   0.00184
   D56       -2.94227  -0.00001   0.00072  -0.00085  -0.00013  -2.94240
   D57        3.11937  -0.00002  -0.00054  -0.00023  -0.00077   3.11860
   D58        0.17465   0.00000   0.00037  -0.00067  -0.00030   0.17436
   D59       -0.00540  -0.00002  -0.00035  -0.00044  -0.00080  -0.00619
   D60        3.11121   0.00000  -0.00007  -0.00018  -0.00025   3.11096
   D61       -3.12698  -0.00002  -0.00032  -0.00012  -0.00044  -3.12742
   D62       -0.01037   0.00001  -0.00004   0.00015   0.00011  -0.01026
   D63        0.00184   0.00003   0.00033   0.00052   0.00085   0.00269
   D64        2.92781   0.00003  -0.00055   0.00092   0.00037   2.92819
   D65       -3.11461   0.00000   0.00005   0.00025   0.00030  -3.11432
   D66       -0.18864   0.00001  -0.00084   0.00065  -0.00018  -0.18882
   D67       -1.96219  -0.00001   0.00007  -0.00028  -0.00021  -1.96240
   D68        1.16409   0.00000  -0.00036  -0.00002  -0.00038   1.16371
   D69        2.81729   0.00002  -0.00006   0.00012   0.00006   2.81735
   D70       -0.43622   0.00001   0.00025  -0.00037  -0.00012  -0.43633
   D71        1.42403   0.00000   0.00112  -0.00077   0.00035   1.42439
   D72       -1.73287   0.00001   0.00069  -0.00051   0.00018  -1.73269
   D73       -0.07967   0.00003   0.00099  -0.00037   0.00063  -0.07905
   D74        2.95001   0.00001   0.00130  -0.00085   0.00045   2.95046
   D75       -1.06117   0.00000   0.00003  -0.00002   0.00002  -1.06116
   D76        3.09495   0.00000   0.00004  -0.00003   0.00001   3.09496
   D77        1.07205   0.00000   0.00005  -0.00001   0.00004   1.07209
   D78        1.04775   0.00000   0.00004  -0.00002   0.00002   1.04777
   D79       -1.07932   0.00000   0.00005  -0.00003   0.00002  -1.07930
   D80       -3.10222   0.00000   0.00005  -0.00001   0.00004  -3.10217
   D81        3.13687   0.00000   0.00002   0.00000   0.00002   3.13689
   D82        1.00981   0.00000   0.00003  -0.00002   0.00001   1.00982
   D83       -1.01309   0.00000   0.00003   0.00001   0.00004  -1.01305
   D84        0.09268   0.00001  -0.00107   0.00088  -0.00019   0.09249
   D85       -3.04364   0.00001  -0.00093   0.00076  -0.00016  -3.04381
   D86        2.21698   0.00001  -0.00109   0.00091  -0.00018   2.21680
   D87       -0.91934   0.00001  -0.00095   0.00079  -0.00015  -0.91950
   D88       -2.03594   0.00001  -0.00109   0.00088  -0.00021  -2.03615
   D89        1.11092   0.00001  -0.00095   0.00076  -0.00018   1.11074
   D90       -3.13530   0.00000   0.00008  -0.00008   0.00000  -3.13530
   D91       -0.00825   0.00000   0.00002  -0.00007  -0.00005  -0.00829
   D92        0.00172   0.00000  -0.00005   0.00002  -0.00003   0.00169
   D93        3.12877   0.00000  -0.00010   0.00003  -0.00007   3.12870
   D94        3.13437   0.00000  -0.00004   0.00001  -0.00002   3.13435
   D95        0.01146   0.00000   0.00001   0.00010   0.00010   0.01156
   D96       -0.00321   0.00000   0.00008  -0.00008   0.00000  -0.00321
   D97       -3.12612   0.00000   0.00012   0.00001   0.00013  -3.12599
   D98        0.00042   0.00000   0.00000   0.00005   0.00005   0.00047
   D99        3.06226   0.00000   0.00023   0.00051   0.00074   3.06300
   D100      -3.12792   0.00000   0.00005   0.00004   0.00009  -3.12783
   D101      -0.06608   0.00001   0.00029   0.00050   0.00078  -0.06530
   D102       0.00364   0.00000  -0.00008   0.00011   0.00003   0.00367
   D103      -3.11336   0.00000   0.00001   0.00000   0.00001  -3.11334
   D104       3.12651   0.00000  -0.00013   0.00003  -0.00010   3.12641
   D105       0.00951   0.00000  -0.00003  -0.00009  -0.00012   0.00940
   D106      -0.00248   0.00000   0.00005  -0.00010  -0.00005  -0.00253
   D107      -3.05723   0.00000  -0.00018  -0.00062  -0.00080  -3.05803
   D108       3.11462   0.00000  -0.00005   0.00001  -0.00003   3.11458
   D109       0.05987   0.00000  -0.00028  -0.00051  -0.00078   0.05908
   D110       0.32124  -0.00001   0.00147  -0.00030   0.00117   0.32240
   D111       1.92001   0.00001   0.00107  -0.00054   0.00053   1.92054
   D112      -2.91909  -0.00002   0.00082  -0.00022   0.00060  -2.91849
   D113      -1.31504   0.00002   0.00134   0.00007   0.00141  -1.31363
   D114      -2.91967   0.00000   0.00174   0.00028   0.00203  -2.91765
   D115      -1.32090   0.00001   0.00134   0.00005   0.00139  -1.31951
   D116       0.12319  -0.00001   0.00109   0.00037   0.00146   0.12464
   D117       1.72723   0.00002   0.00162   0.00065   0.00227   1.72950
   D118       0.17551   0.00000   0.00002   0.00092   0.00096   0.17646
   D119      -2.10237   0.00001  -0.00029   0.00143   0.00114  -2.10122
   D120       0.02322   0.00003   0.00025   0.00143   0.00167   0.02489
   D121      -1.60663   0.00000   0.00065   0.00155   0.00220  -1.60443
   D122      -3.01629   0.00003   0.00093   0.00130   0.00223  -3.01407
   D123       1.67666   0.00000   0.00021   0.00111   0.00132   1.67798
   D124      -2.09821   0.00004   0.00002   0.00158   0.00160  -2.09661
   D125       2.55513   0.00001   0.00042   0.00170   0.00213   2.55725
   D126       1.14546   0.00004   0.00070   0.00145   0.00215   1.14761
   D127      -0.44477   0.00001  -0.00002   0.00127   0.00125  -0.44352
   D128       0.87281  -0.00001  -0.00018  -0.00029  -0.00047   0.87235
   D129      -2.28627  -0.00001  -0.00003  -0.00065  -0.00068  -2.28695
   D130       0.10286   0.00000  -0.00030  -0.00010  -0.00039   0.10246
   D131      -3.09683   0.00001   0.00010  -0.00008   0.00002  -3.09681
   D132      -3.02186   0.00000  -0.00043   0.00024  -0.00019  -3.02205
   D133       0.06164   0.00001  -0.00004   0.00027   0.00022   0.06186
   D134      -1.12029   0.00000  -0.00018   0.00043   0.00025  -1.12004
   D135       0.92189   0.00000  -0.00018   0.00042   0.00024   0.92213
   D136       3.05156   0.00000  -0.00021   0.00041   0.00021   3.05177
   D137       2.00467   0.00000  -0.00004   0.00009   0.00005   2.00472
   D138      -2.23633   0.00000  -0.00004   0.00008   0.00004  -2.23629
   D139      -0.10666   0.00000  -0.00007   0.00008   0.00001  -0.10666
   D140       3.05424  -0.00002   0.00032  -0.00009   0.00023   3.05446
   D141       1.23722  -0.00002   0.00048   0.00022   0.00071   1.23792
   D142      -1.48658  -0.00001   0.00019   0.00013   0.00033  -1.48625
   D143      -0.18255   0.00004   0.00057   0.00040   0.00097  -0.18158
   D144      -0.08972  -0.00003   0.00033   0.00119   0.00152  -0.08821
   D145      -1.58336   0.00002   0.00108   0.00018   0.00125  -1.58211
   D146       0.43428   0.00001   0.00092   0.00010   0.00102   0.43530
   D147       2.51638   0.00000   0.00087   0.00008   0.00095   2.51734
   D148       1.61634   0.00001   0.00068   0.00015   0.00084   1.61717
   D149      -2.64920   0.00000   0.00053   0.00007   0.00060  -2.64860
   D150      -0.56710  -0.00001   0.00048   0.00006   0.00054  -0.56657
   D151       0.70892   0.00002   0.00026  -0.00028  -0.00002   0.70889
   D152      -2.50059   0.00001   0.00030  -0.00060  -0.00031  -2.50090
   D153      -1.36507   0.00001   0.00034  -0.00027   0.00008  -1.36499
   D154       1.70860   0.00000   0.00038  -0.00058  -0.00020   1.70840
   D155       2.86986   0.00001   0.00034  -0.00020   0.00014   2.87000
   D156      -0.33965   0.00001   0.00038  -0.00052  -0.00014  -0.33979
   D157       0.86052   0.00001   0.00034   0.00046   0.00081   0.86133
   D158      -2.20785   0.00001   0.00030   0.00080   0.00111  -2.20674
   D159       0.00195   0.00000   0.00026   0.00048   0.00074   0.00269
   D160      -2.93753  -0.00001  -0.00020   0.00004  -0.00016  -2.93770
   D161       3.07387   0.00000   0.00028   0.00015   0.00043   3.07430
   D162       0.13439  -0.00002  -0.00018  -0.00029  -0.00047   0.13392
   D163      -2.63725  -0.00001  -0.00095  -0.00002  -0.00097  -2.63822
   D164       0.56106  -0.00002  -0.00028  -0.00033  -0.00061   0.56045
   D165      -1.12218  -0.00004  -0.00066  -0.00038  -0.00104  -1.12322
   D166       2.14237  -0.00003  -0.00104   0.00000  -0.00103   2.14133
   D167      -2.91778   0.00000   0.00039  -0.00135  -0.00096  -2.91874
   D168      -0.84718   0.00001   0.00048  -0.00134  -0.00086  -0.84804
   D169       1.26966   0.00000   0.00028  -0.00123  -0.00095   1.26871
   D170       0.42422  -0.00001  -0.00006  -0.00178  -0.00184   0.42238
   D171       2.49482  -0.00001   0.00003  -0.00177  -0.00174   2.49308
   D172      -1.67152  -0.00001  -0.00017  -0.00166  -0.00183  -1.67336
   D173       3.13254   0.00001   0.00023   0.00137   0.00160   3.13414
   D174      -1.33484   0.00002   0.00004   0.00107   0.00111  -1.33373
   D175       1.39241   0.00001   0.00039   0.00111   0.00150   1.39392
   D176       0.07445  -0.00004  -0.00005   0.00084   0.00079   0.07524
   D177       1.08455  -0.00001   0.00074   0.00002   0.00076   1.08532
   D178       3.12675   0.00000   0.00093   0.00003   0.00096   3.12771
   D179      -1.03005   0.00001   0.00094   0.00001   0.00096  -1.02909
   D180      -0.91320  -0.00001   0.00067   0.00004   0.00071  -0.91249
   D181       1.12900   0.00000   0.00085   0.00005   0.00090   1.12990
   D182      -3.02781   0.00001   0.00087   0.00003   0.00090  -3.02691
   D183      -3.02331  -0.00001   0.00081   0.00004   0.00085  -3.02247
   D184      -0.98112   0.00001   0.00100   0.00004   0.00104  -0.98008
   D185       1.14527   0.00001   0.00101   0.00003   0.00104   1.14630
   D186      -3.05838   0.00001   0.00085  -0.00061   0.00024  -3.05814
   D187      -0.97338   0.00001   0.00091  -0.00060   0.00031  -0.97306
   D188       1.12857   0.00000   0.00093  -0.00063   0.00030   1.12887
   D189      -1.05048   0.00000   0.00077  -0.00064   0.00012  -1.05036
   D190       1.03453   0.00000   0.00083  -0.00063   0.00020   1.03472
   D191       3.13648  -0.00001   0.00085  -0.00066   0.00018   3.13666
   D192       1.04452  -0.00001   0.00072  -0.00064   0.00007   1.04459
   D193       3.12953   0.00000   0.00078  -0.00063   0.00015   3.12967
   D194      -1.05171  -0.00001   0.00080  -0.00066   0.00014  -1.05157
   D195      -2.63607  -0.00001  -0.00100  -0.00058  -0.00159  -2.63766
   D196       0.53319   0.00001  -0.00071  -0.00050  -0.00121   0.53198
   D197       1.49685  -0.00001  -0.00109  -0.00061  -0.00170   1.49515
   D198      -1.61707   0.00001  -0.00079  -0.00053  -0.00132  -1.61839
   D199      -0.47762  -0.00001  -0.00104  -0.00058  -0.00162  -0.47924
   D200       2.69165   0.00001  -0.00074  -0.00050  -0.00124   2.69041
   D201      -3.03239   0.00000   0.00126  -0.00106   0.00020  -3.03220
   D202       0.08092  -0.00002   0.00095  -0.00114  -0.00019   0.08072
   D203       0.01787  -0.00001  -0.00023  -0.00061  -0.00084   0.01704
   D204       2.97485   0.00001  -0.00094   0.00065  -0.00030   2.97455
   D205      -3.09557   0.00001   0.00008  -0.00052  -0.00044  -3.09601
   D206      -0.13859   0.00003  -0.00063   0.00073   0.00010  -0.13850
         Item               Value     Threshold  Converged?
 Maximum Force            0.000212     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.017280     0.001800     NO 
 RMS     Displacement     0.004379     0.001200     NO 
 Predicted change in Energy=-8.035260D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.617773   -1.242126    0.940932
      2          6           0        6.127520   -0.068970    0.077088
      3          6           0        5.181189    1.149257    0.091699
      4          6           0        3.851757    0.895236   -0.616168
      5          8           0        3.726151    0.056371   -1.553546
      6          8           0        2.822143    1.648718   -0.180533
      7          6           0        2.507544   -4.917386   -1.616810
      8          6           0        1.247023   -4.914782   -2.507387
      9          6           0        0.380197   -3.705670   -2.278302
     10          6           0        0.444736   -2.675611   -1.354147
     11          7           0       -0.737043   -3.402355   -3.077238
     12          6           0       -1.295427   -2.228859   -2.634716
     13          7           0       -0.599423   -1.766263   -1.587768
     14          6           0       -4.511145   -3.424137    2.494648
     15          6           0       -4.842245   -1.934109    2.721110
     16          6           0       -3.925001   -1.009832    1.965107
     17          6           0       -2.915156   -1.240461    1.043694
     18          7           0       -3.963918    0.387644    2.108133
     19          6           0       -3.003119    0.944996    1.297226
     20          7           0       -2.353016   -0.020635    0.638164
     21          1           0        4.650262   -1.603120    0.568479
     22          1           0        5.499434   -0.938488    1.992026
     23          1           0        6.321843   -2.083747    0.916144
     24          1           0        7.118043    0.247172    0.434237
     25          1           0        6.245468   -0.407650   -0.959400
     26          1           0        4.971812    1.482232    1.116316
     27          1           0        5.659798    1.997583   -0.421889
     28          1           0        3.124547   -4.030890   -1.804031
     29          1           0        3.114608   -5.805592   -1.824037
     30          1           0        2.241429   -4.933838   -0.552629
     31          1           0        1.552804   -4.948492   -3.563937
     32          1           0        0.666137   -5.830868   -2.320740
     33          1           0        1.159294   -2.504619   -0.567015
     34          1           0       -1.062921   -3.951682   -3.862475
     35          1           0       -2.148930   -1.744852   -3.080515
     36          1           0       -4.607792   -3.696539    1.436434
     37          1           0       -3.489659   -3.656882    2.818646
     38          1           0       -5.199598   -4.055787    3.066682
     39          1           0       -4.781355   -1.710522    3.796913
     40          1           0       -5.884966   -1.745929    2.423523
     41          1           0       -2.551932   -2.179146    0.660555
     42          1           0       -4.586288    0.898003    2.721802
     43          1           0       -2.787553    1.997960    1.220583
     44          8           0        0.912200    0.977684   -1.514067
     45          1           0        1.389155    0.427919   -2.172112
     46          1           0        1.837613    1.371912   -0.798527
     47          6           0       -2.787190    1.969335   -2.328172
     48          8           0       -2.121331    0.902078   -2.157014
     49          7           0       -2.209088    3.203848   -2.264253
     50          6           0       -0.766202    3.409345   -2.119692
     51          6           0       -0.281743    3.506767   -0.666640
     52          8           0       -0.755881    2.738373    0.235893
     53          7           0        0.718705    4.387320   -0.440396
     54          1           0       -0.234035    2.530511   -2.511246
     55          1           0       -0.476003    4.295256   -2.695416
     56          1           0       -2.802445    4.018326   -2.370706
     57          1           0        1.076793    4.918216   -1.226736
     58          6           0        1.482988    4.446928    0.820957
     59          1           0        2.064210    5.373238    0.836621
     60          1           0        0.791117    4.453362    1.669332
     61          1           0        2.156803    3.583836    0.883876
     62          6           0       -4.270840    1.916859   -2.637814
     63          1           0       -4.415745    1.426438   -3.607520
     64          1           0       -4.774107    1.304146   -1.882967
     65          1           0       -4.740885    2.904871   -2.673368
     66         30           0       -0.681263    0.111928   -0.658987
     67          6           0        1.883851   -0.363692    4.490125
     68          1           0        2.123298    0.699580    4.650155
     69          1           0        2.702605   -0.918458    4.967163
     70          6           0        1.902793   -0.707937    2.982705
     71          1           0        2.909737   -0.543649    2.570903
     72          1           0        1.677405   -1.770212    2.835938
     73          8           0        0.499784   -0.480187    1.020872
     74          6           0        0.947683    0.066565    2.083358
     75          7           0        0.616449    1.338151    2.413132
     76          1           0        1.011294    1.769243    3.237560
     77          1           0        0.096342    1.919371    1.747056
     78          6           0        0.555294   -0.721908    5.190801
     79          1           0        0.352205   -1.797636    5.108258
     80          1           0        0.595687   -0.470560    6.257726
     81          1           0       -0.294523   -0.184985    4.749067
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0934735      0.0764424      0.0697083
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.2971381691 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33017 LenP2D=  118774.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000269   -0.000296   -0.000450 Ang=   0.07 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561227     A.U. after    8 cycles
            NFock=  8  Conv=0.64D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33017 LenP2D=  118774.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005097   -0.000020202    0.000001039
      3        6           0.000007577    0.000006585   -0.000001441
      4        6           0.000043521    0.000043283   -0.000028407
      5        8          -0.000040261   -0.000011471    0.000001184
      6        8          -0.000058721   -0.000018348   -0.000010856
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000001123    0.000002773    0.000002045
      9        6           0.000005916   -0.000006005   -0.000001042
     10        6           0.000024606   -0.000017939    0.000002381
     11        7          -0.000005463    0.000014204   -0.000002695
     12        6           0.000030097   -0.000017183    0.000008621
     13        7          -0.000110520    0.000002706   -0.000042161
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001621    0.000003438    0.000000732
     16        6          -0.000011317    0.000004595   -0.000017925
     17        6           0.000022111    0.000030152    0.000018118
     18        7           0.000000964   -0.000030796    0.000001251
     19        6           0.000002672    0.000031738    0.000007437
     20        7           0.000005794   -0.000018097   -0.000045413
     21        1          -0.000004056    0.000000098   -0.000000640
     22        1          -0.000002379   -0.000003830   -0.000004087
     23        1          -0.000003789   -0.000003799   -0.000001792
     24        1          -0.000000623    0.000001527   -0.000001116
     25        1          -0.000001411   -0.000000595    0.000000028
     26        1          -0.000004169    0.000001759   -0.000002223
     27        1          -0.000004816   -0.000006770    0.000004918
     28        1          -0.000002453    0.000003451    0.000001812
     29        1           0.000001515    0.000001212    0.000001976
     30        1           0.000000372    0.000000324    0.000001484
     31        1          -0.000001966    0.000000436   -0.000001069
     32        1           0.000001055   -0.000000323   -0.000001116
     33        1           0.000005067    0.000002041   -0.000001781
     34        1          -0.000004932    0.000006354    0.000004619
     35        1           0.000005153   -0.000001339   -0.000008037
     36        1           0.000001114   -0.000002834    0.000000594
     37        1           0.000001971    0.000002848    0.000001687
     38        1           0.000003818   -0.000000728    0.000001579
     39        1           0.000006860    0.000007980   -0.000001109
     40        1           0.000001444   -0.000005436    0.000008807
     41        1           0.000001272   -0.000005956   -0.000004545
     42        1          -0.000003346   -0.000000055   -0.000001183
     43        1           0.000001238   -0.000006374   -0.000002751
     44        8          -0.000000511    0.000029335    0.000025683
     45        1           0.000045990    0.000000445    0.000023679
     46        1           0.000024938   -0.000024064   -0.000002312
     47        6           0.000008775   -0.000031556    0.000037154
     48        8          -0.000006391    0.000042174   -0.000072817
     49        7          -0.000011167    0.000017510    0.000008855
     50        6           0.000035216   -0.000001122   -0.000018061
     51        6          -0.000079026    0.000050363    0.000013325
     52        8           0.000077459   -0.000038874    0.000013015
     53        7           0.000007898   -0.000047696    0.000007882
     54        1          -0.000007177    0.000003289    0.000006177
     55        1          -0.000002694    0.000000024    0.000004361
     56        1          -0.000000098   -0.000001540   -0.000004210
     57        1           0.000009609    0.000007764   -0.000001297
     58        6           0.000005814    0.000004130    0.000008095
     59        1           0.000002484   -0.000006425    0.000003329
     60        1           0.000003315    0.000000913   -0.000010730
     61        1          -0.000002383    0.000004478   -0.000000591
     62        6           0.000000253    0.000000663   -0.000003082
     63        1          -0.000001987   -0.000000200   -0.000001555
     64        1          -0.000000085   -0.000001339   -0.000000755
     65        1          -0.000000887   -0.000000058    0.000000301
     66       30          -0.000019344    0.000066220    0.000042918
     67        6           0.000001591    0.000002562    0.000019494
     68        1          -0.000004516    0.000006545   -0.000006076
     69        1          -0.000006643   -0.000004956   -0.000000460
     70        6          -0.000019709   -0.000045574   -0.000011677
     71        1           0.000017704    0.000025517   -0.000007783
     72        1           0.000005314    0.000011120   -0.000009669
     73        8          -0.000049302   -0.000098397    0.000025703
     74        6           0.000053965    0.000017539    0.000022935
     75        7          -0.000012485    0.000020888    0.000041670
     76        1          -0.000013683    0.000003353   -0.000003208
     77        1           0.000017585   -0.000008371   -0.000024172
     78        6           0.000006577   -0.000015851    0.000003148
     79        1          -0.000000518   -0.000002155   -0.000000094
     80        1           0.000002171    0.000002541   -0.000005148
     81        1           0.000001805    0.000012829   -0.000009610
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000110520 RMS     0.000020608

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000129527 RMS     0.000012417
 Search for a local minimum.
 Step number  54 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54
 DE= -4.16D-07 DEPred=-8.04D-07 R= 5.18D-01
 Trust test= 5.18D-01 RLast= 1.64D-02 DXMaxT set to 5.00D-02
 ITU=  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1  1
 ITU=  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00069   0.00093   0.00173   0.00181   0.00227
     Eigenvalues ---    0.00230   0.00231   0.00238   0.00262   0.00284
     Eigenvalues ---    0.00375   0.00412   0.00441   0.00487   0.00549
     Eigenvalues ---    0.00577   0.00618   0.00873   0.01019   0.01051
     Eigenvalues ---    0.01123   0.01255   0.01348   0.01375   0.01502
     Eigenvalues ---    0.01558   0.01676   0.01772   0.01804   0.01874
     Eigenvalues ---    0.01948   0.01992   0.02040   0.02123   0.02183
     Eigenvalues ---    0.02233   0.02254   0.02359   0.02573   0.02629
     Eigenvalues ---    0.02834   0.03075   0.03161   0.03365   0.03408
     Eigenvalues ---    0.03483   0.03524   0.03697   0.03842   0.04040
     Eigenvalues ---    0.04089   0.04223   0.04299   0.04426   0.04624
     Eigenvalues ---    0.04774   0.04985   0.05102   0.05231   0.05338
     Eigenvalues ---    0.05385   0.05404   0.05416   0.05434   0.05449
     Eigenvalues ---    0.05485   0.05500   0.05527   0.05536   0.05719
     Eigenvalues ---    0.05984   0.06424   0.06762   0.06894   0.06962
     Eigenvalues ---    0.07316   0.07494   0.07560   0.07687   0.07970
     Eigenvalues ---    0.08334   0.08471   0.08569   0.09126   0.09356
     Eigenvalues ---    0.09399   0.09430   0.09504   0.09621   0.09840
     Eigenvalues ---    0.09879   0.10158   0.10572   0.10741   0.12177
     Eigenvalues ---    0.12473   0.12541   0.12876   0.12896   0.13041
     Eigenvalues ---    0.13235   0.13554   0.13890   0.14427   0.14988
     Eigenvalues ---    0.15216   0.15792   0.15867   0.15927   0.15957
     Eigenvalues ---    0.15969   0.15979   0.15989   0.15994   0.15996
     Eigenvalues ---    0.15998   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16007   0.16017   0.16019   0.16028
     Eigenvalues ---    0.16051   0.16060   0.16092   0.16120   0.16143
     Eigenvalues ---    0.16183   0.16267   0.16689   0.17508   0.18338
     Eigenvalues ---    0.20118   0.20914   0.21193   0.21684   0.21901
     Eigenvalues ---    0.22034   0.22198   0.22486   0.22623   0.22866
     Eigenvalues ---    0.22937   0.23048   0.23520   0.23589   0.24050
     Eigenvalues ---    0.24412   0.24777   0.25033   0.25166   0.26196
     Eigenvalues ---    0.27512   0.27880   0.27909   0.28091   0.28248
     Eigenvalues ---    0.28356   0.28467   0.29184   0.29596   0.29768
     Eigenvalues ---    0.30728   0.31672   0.31852   0.32244   0.33407
     Eigenvalues ---    0.33591   0.33635   0.33669   0.33674   0.33754
     Eigenvalues ---    0.33765   0.33782   0.33860   0.33983   0.33992
     Eigenvalues ---    0.34035   0.34041   0.34052   0.34070   0.34094
     Eigenvalues ---    0.34112   0.34126   0.34166   0.34171   0.34281
     Eigenvalues ---    0.34287   0.34301   0.34307   0.34350   0.34732
     Eigenvalues ---    0.35262   0.35501   0.36279   0.36305   0.36321
     Eigenvalues ---    0.36351   0.36970   0.37146   0.37229   0.37254
     Eigenvalues ---    0.37296   0.37377   0.37917   0.39338   0.39593
     Eigenvalues ---    0.40431   0.42480   0.42638   0.45164   0.45251
     Eigenvalues ---    0.45474   0.45571   0.45606   0.45622   0.47908
     Eigenvalues ---    0.48460   0.48805   0.49123   0.49186   0.49991
     Eigenvalues ---    0.51188   0.54933   0.55485   0.56067   0.56690
     Eigenvalues ---    0.71514   0.72979   0.75027   0.792411000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51   50
 RFO step:  Lambda=-2.28420234D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44527    0.00738   -0.82387    0.25321    0.11801
 Iteration  1 RMS(Cart)=  0.00301442 RMS(Int)=  0.00000189
 Iteration  2 RMS(Cart)=  0.00000351 RMS(Int)=  0.00000119
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000119
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509  -0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597  -0.00001   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00001   0.00000   0.00000   0.00000  -2.60749
    R1        2.91677  -0.00001  -0.00003  -0.00001  -0.00004   2.91673
    R2        2.07450   0.00000  -0.00004   0.00000  -0.00004   2.07446
    R3        2.07956   0.00000   0.00001   0.00000   0.00001   2.07957
    R4        2.07410   0.00000   0.00001   0.00000   0.00001   2.07411
    R5        2.91523   0.00001  -0.00003   0.00001  -0.00003   2.91520
    R6        2.07753   0.00000   0.00002   0.00000   0.00001   2.07754
    R7        2.07261   0.00000   0.00000   0.00000   0.00001   2.07262
    R8        2.88639   0.00000  -0.00004   0.00000  -0.00004   2.88636
    R9        2.07401   0.00000   0.00001   0.00001   0.00002   2.07403
   R10        2.08084   0.00000   0.00000   0.00000   0.00000   2.08084
   R11        2.38895   0.00001  -0.00004  -0.00012  -0.00016   2.38880
   R12        2.54771  -0.00003   0.00004   0.00009   0.00013   2.54784
   R13        4.62200   0.00003   0.00195   0.00519   0.00714   4.62914
   R14        2.25807   0.00004  -0.00028  -0.00142  -0.00171   2.25637
   R15        2.91658   0.00000   0.00005  -0.00001   0.00004   2.91662
   R16        2.07149   0.00000   0.00000   0.00000   0.00001   2.07149
   R17        2.07042   0.00000  -0.00001   0.00000  -0.00001   2.07041
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07317
   R19        2.84454   0.00000   0.00003  -0.00001   0.00003   2.84456
   R20        2.07950   0.00000  -0.00001   0.00000  -0.00001   2.07949
   R21        2.07997   0.00000   0.00000   0.00000   0.00001   2.07997
   R22        2.61797   0.00000   0.00004  -0.00001   0.00003   2.61800
   R23        2.65809   0.00000   0.00002   0.00000   0.00002   2.65811
   R24        2.65354  -0.00002  -0.00003   0.00000  -0.00003   2.65351
   R25        2.03478   0.00000   0.00001  -0.00001   0.00000   2.03478
   R26        2.59431  -0.00001  -0.00003   0.00000  -0.00003   2.59428
   R27        1.91279   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53147   0.00002   0.00002   0.00001   0.00002   2.53149
   R29        2.03658   0.00000  -0.00001   0.00000   0.00000   2.03658
   R30        3.96254  -0.00001  -0.00021   0.00011  -0.00010   3.96244
   R31        2.91600   0.00000  -0.00003   0.00000  -0.00003   2.91597
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07231   0.00000  -0.00001  -0.00001  -0.00002   2.07230
   R34        2.07024   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84538  -0.00001   0.00000   0.00000   0.00000   2.84538
   R36        2.07960   0.00000   0.00000   0.00000   0.00000   2.07960
   R37        2.07976   0.00000   0.00000   0.00000   0.00001   2.07977
   R38        2.61983  -0.00001   0.00004  -0.00001   0.00003   2.61986
   R39        2.65566  -0.00002  -0.00008  -0.00001  -0.00009   2.65557
   R40        2.65130  -0.00001   0.00003  -0.00001   0.00002   2.65132
   R41        2.03517   0.00000  -0.00001   0.00000   0.00000   2.03517
   R42        2.59887   0.00001   0.00001   0.00001   0.00002   2.59889
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52789   0.00001  -0.00001   0.00002   0.00000   2.52789
   R45        2.03624  -0.00001  -0.00001  -0.00001  -0.00003   2.03621
   R46        4.00646   0.00004   0.00052   0.00033   0.00084   4.00730
   R47        1.85420   0.00000  -0.00003  -0.00005  -0.00008   1.85412
   R48        2.33272   0.00002   0.00025   0.00164   0.00189   2.33461
   R49        3.78880   0.00000  -0.00025  -0.00009  -0.00034   3.78846
   R50        2.39906  -0.00002   0.00002  -0.00002   0.00000   2.39906
   R51        2.57884   0.00000  -0.00006   0.00005  -0.00001   2.57883
   R52        2.86582   0.00000  -0.00001   0.00000  -0.00001   2.86580
   R53        4.20107  -0.00001  -0.00081   0.00032  -0.00050   4.20057
   R54        2.76769  -0.00001  -0.00001  -0.00001  -0.00003   2.76766
   R55        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R56        2.90032   0.00000   0.00000  -0.00002  -0.00002   2.90030
   R57        2.07772   0.00000   0.00002   0.00000   0.00002   2.07775
   R58        2.07053   0.00000  -0.00001   0.00000   0.00000   2.07053
   R59        2.41249   0.00004   0.00007   0.00002   0.00010   2.41259
   R60        2.55460  -0.00004  -0.00014  -0.00003  -0.00017   2.55443
   R61        5.24534  -0.00002  -0.00090  -0.00173  -0.00263   5.24271
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78931  -0.00001   0.00003  -0.00001   0.00002   2.78933
   R64        2.06674  -0.00001  -0.00004   0.00000  -0.00004   2.06670
   R65        2.06877   0.00001   0.00002   0.00002   0.00003   2.06880
   R66        2.07260   0.00000   0.00000  -0.00002  -0.00001   2.07259
   R67        2.07168   0.00000  -0.00001  -0.00001  -0.00001   2.07167
   R68        2.06879   0.00000   0.00000   0.00001   0.00000   2.06879
   R69        2.06869   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03862   0.00001   0.00095  -0.00002   0.00093   4.03955
   R71        2.08170   0.00001  -0.00011   0.00004  -0.00007   2.08162
   R72        2.07499   0.00001  -0.00002   0.00001  -0.00001   2.07498
   R73        2.92216   0.00000  -0.00009  -0.00003  -0.00012   2.92205
   R74        2.91798   0.00001   0.00003   0.00001   0.00004   2.91802
   R75        2.07913  -0.00001  -0.00006   0.00000  -0.00006   2.07908
   R76        2.07076  -0.00001  -0.00004   0.00000  -0.00004   2.07071
   R77        2.87891   0.00002   0.00008   0.00004   0.00012   2.87903
   R78        2.41148  -0.00002  -0.00003   0.00003   0.00000   2.41147
   R79        2.56014   0.00001   0.00003  -0.00004  -0.00001   2.56013
   R80        1.90986   0.00001  -0.00004   0.00000  -0.00004   1.90982
   R81        1.93822  -0.00001  -0.00018   0.00002  -0.00016   1.93806
   R82        2.07461   0.00000  -0.00009   0.00001  -0.00008   2.07454
   R83        2.07279   0.00001  -0.00005   0.00000  -0.00005   2.07275
   R84        2.07492   0.00001  -0.00003   0.00001  -0.00003   2.07489
    A1        1.92957   0.00000   0.00005   0.00000   0.00005   1.92961
    A2        1.93945   0.00000   0.00004   0.00002   0.00006   1.93951
    A3        1.93728   0.00000  -0.00005   0.00000  -0.00005   1.93722
    A4        1.89655   0.00000  -0.00002   0.00001  -0.00001   1.89654
    A5        1.88130   0.00000   0.00003  -0.00001   0.00002   1.88132
    A6        1.87772   0.00000  -0.00005  -0.00001  -0.00006   1.87766
    A7        1.97395   0.00001   0.00003   0.00004   0.00008   1.97403
    A8        1.91167   0.00000   0.00002  -0.00002   0.00000   1.91166
    A9        1.90680   0.00000  -0.00004   0.00000  -0.00004   1.90676
   A10        1.89920  -0.00001  -0.00006  -0.00002  -0.00008   1.89913
   A11        1.89523   0.00000   0.00007   0.00001   0.00008   1.89531
   A12        1.87435   0.00000  -0.00002  -0.00002  -0.00004   1.87431
   A13        1.98035   0.00000   0.00002   0.00005   0.00007   1.98042
   A14        1.94491   0.00000  -0.00005   0.00002  -0.00003   1.94488
   A15        1.91488  -0.00001   0.00007  -0.00001   0.00006   1.91494
   A16        1.89343   0.00000   0.00000   0.00002   0.00003   1.89346
   A17        1.86532   0.00000   0.00001  -0.00005  -0.00004   1.86528
   A18        1.85941   0.00000  -0.00006  -0.00004  -0.00010   1.85931
   A19        2.14180  -0.00003   0.00003   0.00009   0.00012   2.14192
   A20        2.00646   0.00002  -0.00011  -0.00012  -0.00023   2.00623
   A21        2.13480   0.00001   0.00009   0.00002   0.00011   2.13491
   A22        1.75347   0.00001  -0.00039  -0.00044  -0.00083   1.75264
   A23        1.90991   0.00000   0.00030   0.00036   0.00066   1.91058
   A24        1.93884   0.00000   0.00000   0.00000   0.00000   1.93884
   A25        1.92278   0.00000  -0.00003   0.00000  -0.00003   1.92275
   A26        1.94082   0.00000   0.00000   0.00000   0.00000   1.94082
   A27        1.88750   0.00000   0.00006  -0.00001   0.00004   1.88754
   A28        1.89055   0.00000  -0.00002   0.00000  -0.00002   1.89053
   A29        1.88149   0.00000  -0.00001   0.00001   0.00001   1.88149
   A30        1.96477   0.00000   0.00014  -0.00002   0.00012   1.96489
   A31        1.90395   0.00000  -0.00001  -0.00001  -0.00002   1.90393
   A32        1.90898   0.00000  -0.00007   0.00002  -0.00005   1.90893
   A33        1.90789   0.00000   0.00003  -0.00001   0.00002   1.90791
   A34        1.91646   0.00000  -0.00011   0.00002  -0.00009   1.91637
   A35        1.85873   0.00000   0.00001   0.00000   0.00001   1.85874
   A36        2.30762   0.00000   0.00013  -0.00001   0.00013   2.30774
   A37        2.14620   0.00000  -0.00011   0.00001  -0.00010   2.14610
   A38        1.82923   0.00000  -0.00002   0.00000  -0.00002   1.82921
   A39        1.91333   0.00000   0.00000   0.00001   0.00001   1.91334
   A40        2.26093   0.00000  -0.00010   0.00004  -0.00006   2.26087
   A41        2.10860  -0.00001   0.00010  -0.00005   0.00005   2.10865
   A42        1.90107   0.00000   0.00002   0.00000   0.00002   1.90108
   A43        2.18869   0.00000  -0.00002   0.00000  -0.00002   2.18867
   A44        2.19323   0.00000   0.00000   0.00000   0.00000   2.19323
   A45        1.91323   0.00000  -0.00001   0.00000  -0.00001   1.91322
   A46        2.18055   0.00001   0.00007   0.00000   0.00007   2.18063
   A47        2.18912   0.00000  -0.00006  -0.00001  -0.00007   2.18905
   A48        1.86789   0.00000   0.00002  -0.00001   0.00001   1.86790
   A49        2.13576   0.00005   0.00026   0.00001   0.00027   2.13603
   A50        2.25907  -0.00004  -0.00022   0.00003  -0.00019   2.25888
   A51        1.94169   0.00000   0.00000   0.00002   0.00002   1.94171
   A52        1.94062   0.00000   0.00001  -0.00001   0.00000   1.94062
   A53        1.92333   0.00000  -0.00002   0.00000  -0.00002   1.92331
   A54        1.89059   0.00000   0.00000  -0.00001  -0.00001   1.89059
   A55        1.88091   0.00000  -0.00001  -0.00002  -0.00003   1.88087
   A56        1.88465   0.00000   0.00001   0.00002   0.00003   1.88468
   A57        1.96963  -0.00001   0.00006   0.00002   0.00007   1.96971
   A58        1.90475   0.00000  -0.00001   0.00001   0.00001   1.90476
   A59        1.90574   0.00000  -0.00002  -0.00002  -0.00003   1.90571
   A60        1.90965   0.00000  -0.00001  -0.00001  -0.00002   1.90963
   A61        1.91393   0.00000  -0.00001  -0.00001  -0.00001   1.91391
   A62        1.85669   0.00000  -0.00002   0.00000  -0.00002   1.85667
   A63        2.31220   0.00000   0.00001   0.00005   0.00006   2.31226
   A64        2.14415   0.00000  -0.00002  -0.00004  -0.00006   2.14409
   A65        1.82683   0.00000   0.00001  -0.00001   0.00000   1.82683
   A66        1.91699   0.00001  -0.00002   0.00002   0.00000   1.91700
   A67        2.24864  -0.00001  -0.00001  -0.00001  -0.00002   2.24862
   A68        2.11746   0.00000   0.00002   0.00000   0.00002   2.11748
   A69        1.90038   0.00000   0.00001   0.00001   0.00002   1.90040
   A70        2.18973   0.00000  -0.00001   0.00000  -0.00001   2.18972
   A71        2.19290   0.00000  -0.00001   0.00000  -0.00001   2.19289
   A72        1.91504  -0.00001   0.00001  -0.00001   0.00000   1.91504
   A73        2.18675   0.00000  -0.00005   0.00001  -0.00004   2.18671
   A74        2.18112   0.00001   0.00004  -0.00001   0.00003   2.18115
   A75        1.86553   0.00000  -0.00002  -0.00001  -0.00003   1.86550
   A76        2.14974   0.00001   0.00001   0.00010   0.00011   2.14985
   A77        2.26466   0.00000   0.00004  -0.00003   0.00000   2.26466
   A78        1.77550   0.00001  -0.00008   0.00033   0.00025   1.77575
   A79        2.01574   0.00000   0.00012  -0.00034  -0.00022   2.01552
   A80        2.07888  -0.00003   0.00002  -0.00048  -0.00046   2.07842
   A81        1.96055  -0.00001  -0.00017  -0.00133  -0.00150   1.95905
   A82        2.13175  -0.00001  -0.00004   0.00004   0.00000   2.13175
   A83        2.10780   0.00000  -0.00003   0.00000  -0.00003   2.10777
   A84        2.04351   0.00001   0.00007  -0.00004   0.00003   2.04354
   A85        2.38824   0.00005   0.00036  -0.00008   0.00028   2.38852
   A86        2.15184  -0.00001  -0.00004   0.00003  -0.00001   2.15182
   A87        2.06479   0.00001   0.00005  -0.00002   0.00003   2.06482
   A88        2.06517   0.00001   0.00002  -0.00001   0.00001   2.06518
   A89        1.99690   0.00000  -0.00011   0.00006  -0.00005   1.99686
   A90        1.90661   0.00001   0.00001   0.00005   0.00006   1.90667
   A91        1.89918   0.00000   0.00003  -0.00001   0.00003   1.89921
   A92        1.80814  -0.00001  -0.00007  -0.00008  -0.00015   1.80798
   A93        1.94179   0.00001   0.00022  -0.00003   0.00019   1.94198
   A94        1.90812   0.00000  -0.00009   0.00001  -0.00009   1.90804
   A95        2.11049  -0.00001  -0.00023   0.00001  -0.00023   2.11027
   A96        2.01906   0.00001   0.00012   0.00002   0.00014   2.01920
   A97        2.15148   0.00000   0.00010  -0.00001   0.00010   2.15158
   A98        1.90881   0.00000  -0.00014   0.00015   0.00001   1.90882
   A99        2.06298  -0.00001  -0.00003   0.00001  -0.00003   2.06296
   A100       2.15619   0.00001   0.00013   0.00001   0.00014   2.15632
   A101       2.04727   0.00000   0.00003   0.00004   0.00006   2.04733
   A102       1.89824   0.00000  -0.00005  -0.00004  -0.00009   1.89814
   A103       1.91265   0.00001   0.00000   0.00009   0.00009   1.91273
   A104       1.91278   0.00000  -0.00002   0.00009   0.00007   1.91285
   A105       1.89630   0.00000   0.00009  -0.00004   0.00006   1.89636
   A106       1.91686   0.00000   0.00007  -0.00014  -0.00007   1.91679
   A107       1.92670   0.00000  -0.00009   0.00004  -0.00005   1.92665
   A108       1.90223   0.00000   0.00001  -0.00003  -0.00002   1.90221
   A109       1.90533   0.00000  -0.00005   0.00003  -0.00002   1.90530
   A110       1.97738   0.00000  -0.00001   0.00001   0.00000   1.97738
   A111       1.87419   0.00000   0.00001   0.00000   0.00001   1.87420
   A112       1.89470   0.00000   0.00003   0.00000   0.00003   1.89472
   A113       1.90725   0.00000   0.00002   0.00000   0.00001   1.90726
   A114       1.81911   0.00002   0.00001  -0.00016  -0.00014   1.81897
   A115       1.73843   0.00000   0.00045   0.00002   0.00047   1.73890
   A116       1.61598   0.00003  -0.00013   0.00003  -0.00010   1.61588
   A117       1.64930  -0.00005  -0.00011  -0.00047  -0.00058   1.64872
   A118       1.49444  -0.00002  -0.00009  -0.00014  -0.00023   1.49421
   A119       1.41083  -0.00003  -0.00063  -0.00010  -0.00073   1.41010
   A120       1.50827   0.00000   0.00010   0.00001   0.00011   1.50839
   A121       1.64483   0.00000   0.00028  -0.00001   0.00028   1.64511
   A122       1.31840   0.00002   0.00021   0.00022   0.00043   1.31883
   A123       1.58645   0.00002  -0.00027   0.00034   0.00007   1.58653
   A124       1.43389  -0.00003  -0.00041   0.00009  -0.00032   1.43357
   A125       1.59440   0.00004   0.00057   0.00035   0.00092   1.59532
   A126       1.83638   0.00000  -0.00007  -0.00002  -0.00010   1.83628
   A127       1.93246   0.00000   0.00018  -0.00002   0.00015   1.93261
   A128       1.92305  -0.00001   0.00003   0.00002   0.00005   1.92310
   A129       1.87748  -0.00001   0.00006  -0.00003   0.00003   1.87751
   A130       1.90415   0.00000  -0.00005   0.00000  -0.00004   1.90410
   A131       1.98367   0.00002  -0.00015   0.00005  -0.00010   1.98357
   A132       1.92073  -0.00001   0.00013  -0.00006   0.00007   1.92080
   A133       1.92181  -0.00001  -0.00009   0.00003  -0.00005   1.92176
   A134       2.04274   0.00003   0.00019   0.00008   0.00026   2.04301
   A135       1.85758   0.00001   0.00016  -0.00002   0.00014   1.85772
   A136       1.85138  -0.00002  -0.00035  -0.00004  -0.00039   1.85099
   A137       1.85961  -0.00001  -0.00005   0.00000  -0.00005   1.85956
   A138       2.38870  -0.00013  -0.00098  -0.00033  -0.00131   2.38739
   A139       2.08719   0.00001  -0.00021   0.00000  -0.00022   2.08697
   A140       2.07917  -0.00001  -0.00003   0.00002  -0.00001   2.07916
   A141       2.11648   0.00000   0.00024  -0.00001   0.00022   2.11670
   A142       2.09833  -0.00001  -0.00015  -0.00002  -0.00017   2.09816
   A143       2.09184   0.00002   0.00015  -0.00001   0.00014   2.09198
   A144       2.07847  -0.00001   0.00009  -0.00003   0.00006   2.07853
   A145       1.93089   0.00000  -0.00007   0.00003  -0.00004   1.93085
   A146       1.93535   0.00000   0.00005  -0.00003   0.00002   1.93537
   A147       1.94972   0.00000   0.00001   0.00000   0.00001   1.94973
   A148       1.88019   0.00000   0.00006  -0.00001   0.00005   1.88023
   A149       1.88150   0.00001   0.00002   0.00001   0.00003   1.88153
   A150       1.88365  -0.00001  -0.00007   0.00000  -0.00007   1.88358
   A151       3.01074  -0.00001   0.00020   0.00089   0.00109   3.01183
   A152       3.22994  -0.00002  -0.00061  -0.00026  -0.00087   3.22907
   A153       3.55754   0.00001   0.00046  -0.00014   0.00033   3.55787
   A154       3.26529  -0.00001  -0.00023  -0.00044  -0.00068   3.26461
   A155       3.13812   0.00000  -0.00016   0.00028   0.00013   3.13825
   A156       3.24089   0.00000   0.00052  -0.00012   0.00040   3.24130
   A157       3.15707   0.00000   0.00017  -0.00015   0.00002   3.15710
   A158       3.25368   0.00002   0.00004   0.00027   0.00030   3.25398
    D1        1.06736   0.00000   0.00035  -0.00001   0.00034   1.06770
    D2       -3.09425   0.00000   0.00031  -0.00002   0.00029  -3.09397
    D3       -1.04566   0.00000   0.00027  -0.00006   0.00021  -1.04544
    D4       -1.04009   0.00000   0.00031  -0.00004   0.00028  -1.03982
    D5        1.08148   0.00000   0.00027  -0.00005   0.00023   1.08170
    D6        3.13007   0.00000   0.00023  -0.00008   0.00015   3.13023
    D7       -3.12896   0.00000   0.00039  -0.00003   0.00036  -3.12861
    D8       -1.00739   0.00000   0.00035  -0.00004   0.00031  -1.00709
    D9        1.04120   0.00000   0.00031  -0.00007   0.00023   1.04144
   D10       -1.19368   0.00000   0.00063  -0.00042   0.00020  -1.19348
   D11        0.94966   0.00000   0.00061  -0.00034   0.00026   0.94993
   D12        3.00465   0.00000   0.00055  -0.00038   0.00016   3.00481
   D13        2.96093   0.00000   0.00063  -0.00041   0.00021   2.96115
   D14       -1.17891   0.00000   0.00061  -0.00033   0.00027  -1.17864
   D15        0.87608   0.00000   0.00055  -0.00037   0.00017   0.87625
   D16        0.92587   0.00000   0.00064  -0.00038   0.00026   0.92613
   D17        3.06921   0.00000   0.00062  -0.00030   0.00032   3.06953
   D18       -1.15898   0.00000   0.00057  -0.00035   0.00022  -1.15876
   D19       -0.47793   0.00000   0.00039   0.00066   0.00105  -0.47688
   D20        2.68070   0.00000   0.00038   0.00053   0.00092   2.68162
   D21       -2.64940   0.00000   0.00044   0.00059   0.00103  -2.64838
   D22        0.50922   0.00000   0.00043   0.00046   0.00089   0.51012
   D23        1.63502   0.00000   0.00050   0.00065   0.00114   1.63616
   D24       -1.48954  -0.00001   0.00049   0.00052   0.00101  -1.48853
   D25       -3.07274   0.00000   0.00048   0.00034   0.00082  -3.07192
   D26        0.05058   0.00000   0.00049   0.00048   0.00096   0.05154
   D27        3.14042   0.00000  -0.00058   0.00005  -0.00053   3.13990
   D28        0.01579   0.00000  -0.00059  -0.00008  -0.00066   0.01513
   D29       -0.20906   0.00001  -0.00036  -0.00097  -0.00133  -0.21039
   D30       -0.17396   0.00001   0.00008  -0.00077  -0.00068  -0.17464
   D31        2.02855   0.00000   0.00020  -0.00094  -0.00073   2.02782
   D32       -1.03805   0.00000   0.00009  -0.00002   0.00007  -1.03798
   D33        1.08297   0.00000   0.00021  -0.00005   0.00017   1.08314
   D34        3.10963   0.00000   0.00018  -0.00004   0.00014   3.10977
   D35       -3.12924   0.00000   0.00003   0.00000   0.00003  -3.12920
   D36       -1.00821   0.00000   0.00016  -0.00003   0.00013  -1.00808
   D37        1.01845   0.00000   0.00013  -0.00002   0.00010   1.01855
   D38        1.06901   0.00000   0.00006  -0.00001   0.00004   1.06905
   D39       -3.09316   0.00000   0.00019  -0.00004   0.00014  -3.09301
   D40       -1.06650   0.00000   0.00016  -0.00004   0.00012  -1.06638
   D41       -0.11121   0.00000  -0.00202   0.00056  -0.00146  -0.11267
   D42        3.00932   0.00000  -0.00144   0.00045  -0.00098   3.00834
   D43       -2.22999   0.00000  -0.00213   0.00059  -0.00154  -2.23152
   D44        0.89054   0.00000  -0.00154   0.00049  -0.00105   0.88949
   D45        2.02007   0.00000  -0.00209   0.00058  -0.00151   2.01856
   D46       -1.14258   0.00000  -0.00151   0.00048  -0.00103  -1.14361
   D47        3.11791   0.00000   0.00048  -0.00025   0.00023   3.11814
   D48        0.00398   0.00000   0.00083  -0.00019   0.00064   0.00462
   D49       -0.00540   0.00000  -0.00003  -0.00016  -0.00018  -0.00559
   D50       -3.11933   0.00000   0.00033  -0.00010   0.00023  -3.11911
   D51       -3.11844  -0.00001  -0.00058   0.00014  -0.00044  -3.11888
   D52        0.00285   0.00000  -0.00049   0.00007  -0.00042   0.00242
   D53        0.00701  -0.00001  -0.00013   0.00006  -0.00007   0.00694
   D54        3.12830   0.00000  -0.00004  -0.00002  -0.00005   3.12825
   D55        0.00184   0.00001   0.00018   0.00020   0.00038   0.00222
   D56       -2.94240   0.00001  -0.00007   0.00006  -0.00001  -2.94241
   D57        3.11860   0.00001  -0.00015   0.00015   0.00000   3.11860
   D58        0.17436   0.00000  -0.00040   0.00001  -0.00039   0.17397
   D59       -0.00619   0.00001   0.00025   0.00007   0.00031  -0.00588
   D60        3.11096   0.00001   0.00014   0.00000   0.00014   3.11110
   D61       -3.12742   0.00001   0.00015   0.00014   0.00029  -3.12712
   D62       -0.01026   0.00000   0.00005   0.00008   0.00013  -0.01014
   D63        0.00269  -0.00001  -0.00026  -0.00016  -0.00042   0.00227
   D64        2.92819   0.00000   0.00009  -0.00001   0.00008   2.92827
   D65       -3.11432  -0.00001  -0.00015  -0.00010  -0.00025  -3.11457
   D66       -0.18882   0.00001   0.00019   0.00005   0.00025  -0.18857
   D67       -1.96240   0.00001   0.00066   0.00016   0.00082  -1.96158
   D68        1.16371   0.00001   0.00049   0.00031   0.00079   1.16450
   D69        2.81735   0.00002   0.00078   0.00030   0.00109   2.81843
   D70       -0.43633   0.00000   0.00074   0.00004   0.00078  -0.43555
   D71        1.42439   0.00000   0.00030  -0.00001   0.00029   1.42468
   D72       -1.73269   0.00000   0.00013   0.00014   0.00027  -1.73242
   D73       -0.07905   0.00001   0.00043   0.00013   0.00056  -0.07849
   D74        2.95046  -0.00001   0.00039  -0.00013   0.00025   2.95071
   D75       -1.06116   0.00000   0.00002  -0.00006  -0.00004  -1.06120
   D76        3.09496   0.00000   0.00000  -0.00007  -0.00007   3.09489
   D77        1.07209   0.00000   0.00003  -0.00007  -0.00003   1.07205
   D78        1.04777   0.00000   0.00003  -0.00007  -0.00003   1.04774
   D79       -1.07930   0.00000   0.00001  -0.00007  -0.00006  -1.07937
   D80       -3.10217   0.00000   0.00004  -0.00007  -0.00003  -3.10220
   D81        3.13689   0.00000   0.00005  -0.00005   0.00000   3.13689
   D82        1.00982   0.00000   0.00003  -0.00006  -0.00003   1.00979
   D83       -1.01305   0.00000   0.00006  -0.00006   0.00000  -1.01305
   D84        0.09249   0.00001   0.00084   0.00094   0.00179   0.09427
   D85       -3.04381   0.00001   0.00071   0.00087   0.00158  -3.04223
   D86        2.21680   0.00001   0.00086   0.00097   0.00183   2.21863
   D87       -0.91950   0.00001   0.00073   0.00090   0.00163  -0.91787
   D88       -2.03615   0.00001   0.00083   0.00096   0.00179  -2.03436
   D89        1.11074   0.00001   0.00070   0.00089   0.00158   1.11233
   D90       -3.13530   0.00000  -0.00005  -0.00012  -0.00017  -3.13547
   D91       -0.00829   0.00000  -0.00015  -0.00007  -0.00022  -0.00851
   D92        0.00169   0.00000   0.00007  -0.00006   0.00001   0.00170
   D93        3.12870   0.00000  -0.00003  -0.00001  -0.00004   3.12866
   D94        3.13435   0.00000  -0.00006   0.00026   0.00020   3.13455
   D95        0.01156   0.00000   0.00017   0.00012   0.00029   0.01185
   D96       -0.00321   0.00000  -0.00016   0.00021   0.00005  -0.00316
   D97       -3.12599   0.00000   0.00007   0.00006   0.00013  -3.12586
   D98        0.00047   0.00000   0.00004  -0.00011  -0.00006   0.00040
   D99        3.06300   0.00000   0.00041   0.00060   0.00101   3.06401
   D100      -3.12783   0.00000   0.00014  -0.00015  -0.00002  -3.12785
   D101      -0.06530   0.00000   0.00050   0.00056   0.00106  -0.06424
   D102       0.00367   0.00000   0.00020  -0.00029  -0.00009   0.00358
   D103      -3.11334   0.00000   0.00012  -0.00016  -0.00004  -3.11338
   D104       3.12641   0.00000  -0.00003  -0.00014  -0.00017   3.12624
   D105       0.00940   0.00000  -0.00011  -0.00002  -0.00012   0.00927
   D106      -0.00253   0.00000  -0.00015   0.00024   0.00009  -0.00244
   D107      -3.05803   0.00000  -0.00054  -0.00054  -0.00109  -3.05911
   D108       3.11458   0.00000  -0.00007   0.00012   0.00004   3.11463
   D109       0.05908   0.00000  -0.00047  -0.00067  -0.00113   0.05795
   D110       0.32240  -0.00002   0.00095  -0.00092   0.00003   0.32243
   D111       1.92054   0.00001   0.00079  -0.00092  -0.00012   1.92042
   D112      -2.91849  -0.00002   0.00043  -0.00080  -0.00037  -2.91887
   D113      -1.31363   0.00003   0.00103  -0.00044   0.00059  -1.31304
   D114      -2.91765  -0.00002   0.00140  -0.00003   0.00137  -2.91628
   D115      -1.31951   0.00001   0.00124  -0.00003   0.00121  -1.31829
   D116       0.12464  -0.00001   0.00088   0.00009   0.00096   0.12561
   D117       1.72950   0.00003   0.00148   0.00045   0.00193   1.73143
   D118       0.17646  -0.00001   0.00014   0.00045   0.00060   0.17706
   D119      -2.10122   0.00001   0.00010   0.00104   0.00114  -2.10008
   D120       0.02489   0.00003   0.00110   0.00094   0.00203   0.02692
   D121      -1.60443  -0.00001   0.00114   0.00091   0.00205  -1.60238
   D122      -3.01407   0.00002   0.00161   0.00079   0.00241  -3.01166
   D123       1.67798  -0.00002   0.00095   0.00052   0.00147   1.67945
   D124      -2.09661   0.00003   0.00109   0.00120   0.00229  -2.09432
   D125       2.55725   0.00000   0.00113   0.00117   0.00230   2.55955
   D126       1.14761   0.00002   0.00161   0.00106   0.00266   1.15028
   D127      -0.44352  -0.00001   0.00095   0.00078   0.00173  -0.44179
   D128       0.87235  -0.00001   0.00002  -0.00037  -0.00035   0.87200
   D129      -2.28695   0.00000  -0.00009   0.00002  -0.00006  -2.28701
   D130       0.10246   0.00001  -0.00048   0.00032  -0.00016   0.10231
   D131      -3.09681   0.00002   0.00012   0.00028   0.00040  -3.09641
   D132      -3.02205   0.00000  -0.00037  -0.00006  -0.00043  -3.02248
   D133       0.06186   0.00001   0.00022  -0.00010   0.00012   0.06199
   D134      -1.12004   0.00000   0.00017  -0.00007   0.00010  -1.11994
   D135       0.92213   0.00000   0.00016  -0.00008   0.00008   0.92222
   D136       3.05177   0.00000   0.00013  -0.00005   0.00008   3.05185
   D137       2.00472   0.00000   0.00007   0.00031   0.00037   2.00509
   D138      -2.23629   0.00000   0.00005   0.00030   0.00036  -2.23594
   D139      -0.10666   0.00000   0.00003   0.00032   0.00035  -0.10630
   D140       3.05446   0.00000   0.00003  -0.00008  -0.00005   3.05441
   D141       1.23792  -0.00002   0.00001   0.00008   0.00009   1.23802
   D142      -1.48625   0.00000   0.00049  -0.00006   0.00043  -1.48582
   D143      -0.18158   0.00001   0.00061   0.00017   0.00078  -0.18080
   D144      -0.08821  -0.00002   0.00054   0.00078   0.00132  -0.08689
   D145      -1.58211   0.00002   0.00081   0.00029   0.00110  -1.58101
   D146       0.43530   0.00001   0.00066   0.00026   0.00092   0.43622
   D147       2.51734   0.00001   0.00057   0.00029   0.00086   2.51820
   D148       1.61717   0.00001   0.00021   0.00033   0.00054   1.61772
   D149      -2.64860   0.00001   0.00006   0.00030   0.00036  -2.64824
   D150      -0.56657   0.00000  -0.00002   0.00033   0.00031  -0.56626
   D151       0.70889   0.00000  -0.00054  -0.00045  -0.00099   0.70790
   D152      -2.50090   0.00001  -0.00079  -0.00006  -0.00084  -2.50174
   D153      -1.36499   0.00000  -0.00045  -0.00049  -0.00094  -1.36594
   D154       1.70840   0.00000  -0.00070  -0.00009  -0.00079   1.70761
   D155       2.87000   0.00000  -0.00040  -0.00044  -0.00084   2.86916
   D156      -0.33979   0.00001  -0.00065  -0.00004  -0.00069  -0.34048
   D157       0.86133   0.00002   0.00092   0.00053   0.00145   0.86278
   D158      -2.20674   0.00002   0.00118   0.00010   0.00128  -2.20546
   D159       0.00269   0.00000   0.00049   0.00012   0.00061   0.00329
   D160      -2.93770   0.00000  -0.00025  -0.00020  -0.00045  -2.93815
   D161       3.07430   0.00001   0.00022   0.00053   0.00075   3.07505
   D162       0.13392   0.00000  -0.00051   0.00021  -0.00031   0.13361
   D163      -2.63822  -0.00001  -0.00111  -0.00004  -0.00114  -2.63937
   D164       0.56045  -0.00001  -0.00067  -0.00026  -0.00093   0.55952
   D165      -1.12322  -0.00002  -0.00105  -0.00018  -0.00124  -1.12446
   D166       2.14133   0.00000  -0.00110   0.00001  -0.00108   2.14025
   D167      -2.91874   0.00000   0.00007  -0.00066  -0.00058  -2.91932
   D168      -0.84804   0.00000   0.00015  -0.00067  -0.00052  -0.84856
   D169       1.26871   0.00001   0.00003  -0.00052  -0.00048   1.26823
   D170       0.42238  -0.00001  -0.00065  -0.00097  -0.00161   0.42076
   D171       2.49308  -0.00001  -0.00057  -0.00099  -0.00155   2.49152
   D172      -1.67336   0.00000  -0.00069  -0.00083  -0.00152  -1.67487
   D173       3.13414   0.00000   0.00072   0.00093   0.00165   3.13579
   D174      -1.33373   0.00002   0.00075   0.00080   0.00154  -1.33219
   D175       1.39392   0.00000   0.00030   0.00090   0.00119   1.39511
   D176       0.07524  -0.00002   0.00008   0.00067   0.00075   0.07599
   D177       1.08532  -0.00001   0.00046  -0.00040   0.00006   1.08538
   D178       3.12771   0.00000   0.00068  -0.00044   0.00024   3.12795
   D179      -1.02909   0.00000   0.00069  -0.00036   0.00033  -1.02877
   D180      -0.91249  -0.00001   0.00043  -0.00035   0.00008  -0.91242
   D181       1.12990   0.00000   0.00065  -0.00039   0.00026   1.13016
   D182      -3.02691   0.00000   0.00065  -0.00031   0.00035  -3.02656
   D183      -3.02247  -0.00001   0.00054  -0.00036   0.00018  -3.02229
   D184      -0.98008   0.00000   0.00075  -0.00040   0.00036  -0.97972
   D185       1.14630   0.00000   0.00076  -0.00032   0.00044   1.14675
   D186      -3.05814   0.00000  -0.00002  -0.00052  -0.00054  -3.05869
   D187      -0.97306   0.00000   0.00004  -0.00054  -0.00050  -0.97356
   D188       1.12887   0.00000  -0.00001  -0.00055  -0.00056   1.12831
   D189      -1.05036   0.00000  -0.00012  -0.00053  -0.00066  -1.05101
   D190       1.03472   0.00000  -0.00006  -0.00055  -0.00061   1.03411
   D191       3.13666  -0.00001  -0.00011  -0.00057  -0.00068   3.13598
   D192       1.04459   0.00000  -0.00017  -0.00054  -0.00072   1.04388
   D193       3.12967   0.00000  -0.00011  -0.00056  -0.00067   3.12900
   D194      -1.05157  -0.00001  -0.00016  -0.00058  -0.00073  -1.05231
   D195      -2.63766  -0.00001  -0.00130  -0.00052  -0.00182  -2.63948
   D196       0.53198   0.00000  -0.00097  -0.00051  -0.00148   0.53051
   D197       1.49515   0.00000  -0.00132  -0.00047  -0.00178   1.49337
   D198      -1.61839   0.00001  -0.00098  -0.00046  -0.00144  -1.61983
   D199      -0.47924   0.00000  -0.00132  -0.00043  -0.00175  -0.48098
   D200       2.69041   0.00000  -0.00099  -0.00042  -0.00140   2.68901
   D201      -3.03220   0.00000   0.00051  -0.00100  -0.00049  -3.03269
   D202       0.08072  -0.00001   0.00016  -0.00101  -0.00085   0.07988
   D203       0.01704   0.00000  -0.00075   0.00087   0.00012   0.01716
   D204       2.97455   0.00002  -0.00020   0.00052   0.00032   2.97487
   D205      -3.09601   0.00001  -0.00040   0.00088   0.00048  -3.09554
   D206      -0.13850   0.00003   0.00014   0.00054   0.00068  -0.13782
         Item               Value     Threshold  Converged?
 Maximum Force            0.000130     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.011888     0.001800     NO 
 RMS     Displacement     0.003014     0.001200     NO 
 Predicted change in Energy=-6.401275D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.620944   -1.238253    0.939056
      2          6           0        6.128925   -0.063586    0.076267
      3          6           0        5.180454    1.152953    0.091243
      4          6           0        3.851671    0.897072   -0.617133
      5          8           0        3.727369    0.057817   -1.554224
      6          8           0        2.821042    1.649517   -0.181890
      7          6           0        2.511358   -4.916752   -1.614809
      8          6           0        1.249870   -4.915835   -2.504054
      9          6           0        0.382722   -3.706772   -2.275836
     10          6           0        0.446731   -2.676063   -1.352347
     11          7           0       -0.734772   -3.404604   -3.074874
     12          6           0       -1.293850   -2.231204   -2.633016
     13          7           0       -0.597821   -1.767357   -1.586622
     14          6           0       -4.505482   -3.426126    2.500753
     15          6           0       -4.839943   -1.936276    2.723324
     16          6           0       -3.923508   -1.011770    1.966623
     17          6           0       -2.913001   -1.242165    1.045852
     18          7           0       -3.964376    0.385779    2.107908
     19          6           0       -3.004079    0.943471    1.296622
     20          7           0       -2.352356   -0.022069    0.639027
     21          1           0        4.654436   -1.600998    0.565765
     22          1           0        5.501308   -0.935543    1.990277
     23          1           0        6.326768   -2.078412    0.914242
     24          1           0        7.118700    0.254141    0.434107
     25          1           0        6.248049   -0.401401   -0.960373
     26          1           0        4.970249    1.485022    1.115995
     27          1           0        5.657688    2.002444   -0.421696
     28          1           0        3.127807   -4.030256   -1.803862
     29          1           0        3.118515   -5.805013   -1.821502
     30          1           0        2.246384   -4.931876   -0.550324
     31          1           0        1.554551   -4.950995   -3.560869
     32          1           0        0.669514   -5.831856   -2.315429
     33          1           0        1.161390   -2.504098   -0.565518
     34          1           0       -1.060364   -3.954608   -3.859754
     35          1           0       -2.147754   -1.748003   -3.078916
     36          1           0       -4.600032   -3.701164    1.443031
     37          1           0       -3.484007   -3.656049    2.826765
     38          1           0       -5.193513   -4.057856    3.073212
     39          1           0       -4.781141   -1.710114    3.798706
     40          1           0       -5.882607   -1.750934    2.423755
     41          1           0       -2.548357   -2.180838    0.664043
     42          1           0       -4.587596    0.896031    2.720800
     43          1           0       -2.789998    1.996635    1.218765
     44          8           0        0.910744    0.978847   -1.515430
     45          1           0        1.386981    0.429885   -2.174603
     46          1           0        1.837457    1.372659   -0.799619
     47          6           0       -2.790508    1.964585   -2.328692
     48          8           0       -2.123065    0.898435   -2.156807
     49          7           0       -2.214155    3.199977   -2.266090
     50          6           0       -0.771545    3.407649   -2.122031
     51          6           0       -0.286778    3.505632   -0.669128
     52          8           0       -0.760429    2.736980    0.233512
     53          7           0        0.713024    4.386840   -0.443104
     54          1           0       -0.238125    2.529610   -2.513698
     55          1           0       -0.482836    4.293922   -2.697944
     56          1           0       -2.808746    4.013531   -2.372716
     57          1           0        1.070232    4.918321   -1.229446
     58          6           0        1.477221    4.447558    0.818260
     59          1           0        2.058228    5.373992    0.833153
     60          1           0        0.785359    4.454463    1.666660
     61          1           0        2.151279    3.584719    0.881907
     62          6           0       -4.274257    1.909678   -2.637399
     63          1           0       -4.419023    1.417935   -3.606449
     64          1           0       -4.776201    1.297115   -1.881546
     65          1           0       -4.745704    2.896989   -2.673797
     66         30           0       -0.681068    0.111461   -0.659352
     67          6           0        1.886706   -0.356484    4.489431
     68          1           0        2.124843    0.707285    4.647837
     69          1           0        2.706648   -0.909413    4.966546
     70          6           0        1.904719   -0.702907    2.982564
     71          1           0        2.911021   -0.537956    2.569542
     72          1           0        1.680387   -1.765631    2.837614
     73          8           0        0.501836   -0.479366    1.020279
     74          6           0        0.948143    0.069117    2.082540
     75          7           0        0.614426    1.340291    2.411376
     76          1           0        1.008533    1.772619    3.235482
     77          1           0        0.093047    1.919994    1.745103
     78          6           0        0.559268   -0.715664    5.191779
     79          1           0        0.357385   -1.791658    5.110309
     80          1           0        0.600428   -0.463364    6.258424
     81          1           0       -0.291617   -0.180085    4.750504
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0934843      0.0764309      0.0697050
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.3109280183 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33018 LenP2D=  118773.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000384   -0.000164   -0.000482 Ang=   0.07 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561330     A.U. after    8 cycles
            NFock=  8  Conv=0.52D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33018 LenP2D=  118773.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007076   -0.000011562    0.000002789
      3        6           0.000005947    0.000010692   -0.000007556
      4        6           0.000030265    0.000011704   -0.000038423
      5        8          -0.000018008    0.000010900    0.000004528
      6        8          -0.000037001    0.000003771   -0.000000819
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000004449    0.000004481   -0.000005442
      9        6           0.000022291   -0.000007745   -0.000008393
     10        6          -0.000019213   -0.000005159    0.000035140
     11        7           0.000003505   -0.000007698   -0.000007812
     12        6          -0.000002383    0.000017877    0.000016918
     13        7          -0.000070610   -0.000035707   -0.000058461
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002296    0.000005916   -0.000006323
     16        6          -0.000021607   -0.000017620   -0.000004918
     17        6           0.000019523    0.000028021    0.000008905
     18        7           0.000004586   -0.000002983    0.000000852
     19        6           0.000004433    0.000019786   -0.000009634
     20        7          -0.000010630   -0.000022040   -0.000019794
     21        1           0.000004134   -0.000001177    0.000001706
     22        1          -0.000001711   -0.000000495   -0.000001123
     23        1           0.000001073   -0.000002527    0.000000450
     24        1           0.000000775   -0.000000011    0.000000700
     25        1           0.000001979    0.000002310   -0.000000160
     26        1          -0.000000041    0.000000754    0.000002221
     27        1          -0.000009003   -0.000007010    0.000006823
     28        1          -0.000002213    0.000000595    0.000001549
     29        1          -0.000001387   -0.000001081    0.000002011
     30        1          -0.000000035    0.000000038    0.000001500
     31        1          -0.000000710    0.000002666    0.000000896
     32        1          -0.000000631   -0.000002367    0.000004098
     33        1           0.000011057    0.000005651   -0.000007770
     34        1          -0.000001136    0.000001550    0.000001421
     35        1           0.000003155   -0.000000412    0.000000032
     36        1           0.000000608   -0.000002042    0.000000561
     37        1          -0.000001567    0.000001535    0.000000743
     38        1           0.000002256   -0.000001297    0.000002164
     39        1           0.000006365    0.000006461    0.000000039
     40        1           0.000000899   -0.000003820    0.000008176
     41        1          -0.000000807   -0.000005902   -0.000000788
     42        1          -0.000001124    0.000001248   -0.000001069
     43        1          -0.000002383   -0.000005053    0.000000255
     44        8          -0.000026359    0.000034759    0.000034051
     45        1           0.000040369   -0.000010956    0.000031644
     46        1           0.000022055   -0.000013175   -0.000013304
     47        6           0.000010659   -0.000052577    0.000004547
     48        8           0.000000728    0.000060702   -0.000035056
     49        7          -0.000017736    0.000020431    0.000002893
     50        6           0.000010618   -0.000009736    0.000003963
     51        6           0.000002645   -0.000012671    0.000007289
     52        8           0.000018151    0.000005942    0.000019051
     53        7          -0.000009975    0.000000988   -0.000010793
     54        1           0.000004603    0.000005417    0.000001711
     55        1          -0.000002162    0.000004916   -0.000006397
     56        1          -0.000000657   -0.000001257    0.000003666
     57        1          -0.000003750    0.000001403   -0.000000266
     58        6           0.000015192   -0.000015408    0.000022985
     59        1          -0.000005486   -0.000001179   -0.000006282
     60        1           0.000002042    0.000007170   -0.000003237
     61        1          -0.000010531    0.000007927    0.000003584
     62        6          -0.000002590    0.000005726    0.000004324
     63        1           0.000002793   -0.000000322    0.000001280
     64        1          -0.000000823   -0.000000131   -0.000000290
     65        1           0.000000115   -0.000000054    0.000001845
     66       30           0.000012505    0.000026385   -0.000013237
     67        6           0.000027497   -0.000025184    0.000001705
     68        1          -0.000002706    0.000035733   -0.000006788
     69        1          -0.000010123   -0.000013566    0.000003662
     70        6          -0.000000194    0.000005952    0.000006253
     71        1          -0.000010556    0.000004672   -0.000003083
     72        1          -0.000005568   -0.000004028    0.000005764
     73        8           0.000023070   -0.000052170    0.000023146
     74        6          -0.000003092   -0.000026936    0.000015720
     75        7          -0.000034754   -0.000037882    0.000022891
     76        1          -0.000006049    0.000010804   -0.000026938
     77        1           0.000044116    0.000037291    0.000006243
     78        6          -0.000008527    0.000017351    0.000001463
     79        1           0.000005276   -0.000026834    0.000002621
     80        1          -0.000001342   -0.000000306   -0.000021896
     81        1           0.000010022    0.000012987    0.000001517
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000070610 RMS     0.000015517

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000053421 RMS     0.000010998
 Search for a local minimum.
 Step number  55 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
 DE= -1.03D-06 DEPred=-6.40D-07 R= 1.60D+00
 TightC=F SS=  1.41D+00  RLast= 1.53D-02 DXNew= 8.4090D-02 4.5844D-02
 Trust test= 1.60D+00 RLast= 1.53D-02 DXMaxT set to 5.00D-02
 ITU=  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1  1
 ITU=  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00077   0.00088   0.00175   0.00182   0.00224
     Eigenvalues ---    0.00230   0.00231   0.00233   0.00265   0.00286
     Eigenvalues ---    0.00379   0.00405   0.00439   0.00483   0.00545
     Eigenvalues ---    0.00561   0.00575   0.00868   0.01022   0.01051
     Eigenvalues ---    0.01126   0.01250   0.01345   0.01386   0.01501
     Eigenvalues ---    0.01552   0.01663   0.01788   0.01805   0.01900
     Eigenvalues ---    0.01950   0.01993   0.02025   0.02132   0.02192
     Eigenvalues ---    0.02230   0.02258   0.02363   0.02518   0.02605
     Eigenvalues ---    0.02839   0.03090   0.03191   0.03355   0.03409
     Eigenvalues ---    0.03483   0.03541   0.03709   0.03780   0.04016
     Eigenvalues ---    0.04086   0.04212   0.04315   0.04413   0.04529
     Eigenvalues ---    0.04762   0.04897   0.05039   0.05189   0.05343
     Eigenvalues ---    0.05384   0.05402   0.05416   0.05421   0.05448
     Eigenvalues ---    0.05485   0.05500   0.05523   0.05532   0.05711
     Eigenvalues ---    0.05960   0.06375   0.06751   0.06894   0.06966
     Eigenvalues ---    0.07318   0.07494   0.07560   0.07755   0.07881
     Eigenvalues ---    0.08335   0.08474   0.08569   0.09168   0.09358
     Eigenvalues ---    0.09400   0.09428   0.09485   0.09636   0.09841
     Eigenvalues ---    0.09885   0.10151   0.10496   0.10743   0.12184
     Eigenvalues ---    0.12382   0.12475   0.12785   0.12905   0.12922
     Eigenvalues ---    0.13227   0.13518   0.13650   0.14440   0.14923
     Eigenvalues ---    0.15230   0.15792   0.15860   0.15951   0.15957
     Eigenvalues ---    0.15967   0.15979   0.15989   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16007   0.16013   0.16019   0.16027
     Eigenvalues ---    0.16055   0.16062   0.16090   0.16130   0.16161
     Eigenvalues ---    0.16184   0.16260   0.16722   0.17545   0.18254
     Eigenvalues ---    0.20226   0.20918   0.21267   0.21595   0.21910
     Eigenvalues ---    0.22093   0.22189   0.22471   0.22640   0.22867
     Eigenvalues ---    0.22923   0.23095   0.23534   0.23592   0.24076
     Eigenvalues ---    0.24431   0.24773   0.25048   0.25171   0.26123
     Eigenvalues ---    0.27308   0.27896   0.27927   0.28089   0.28241
     Eigenvalues ---    0.28358   0.28591   0.29568   0.29702   0.30452
     Eigenvalues ---    0.30814   0.31680   0.31853   0.32352   0.33473
     Eigenvalues ---    0.33593   0.33639   0.33669   0.33674   0.33755
     Eigenvalues ---    0.33766   0.33782   0.33860   0.33983   0.33991
     Eigenvalues ---    0.34035   0.34041   0.34053   0.34071   0.34094
     Eigenvalues ---    0.34110   0.34127   0.34166   0.34173   0.34287
     Eigenvalues ---    0.34294   0.34303   0.34319   0.34351   0.34773
     Eigenvalues ---    0.35259   0.35534   0.36279   0.36304   0.36320
     Eigenvalues ---    0.36352   0.37114   0.37159   0.37241   0.37262
     Eigenvalues ---    0.37340   0.37520   0.38196   0.39457   0.39641
     Eigenvalues ---    0.40430   0.42444   0.42679   0.45164   0.45258
     Eigenvalues ---    0.45473   0.45584   0.45606   0.45623   0.47884
     Eigenvalues ---    0.48324   0.48827   0.49089   0.49221   0.49986
     Eigenvalues ---    0.53038   0.54926   0.55485   0.56356   0.56816
     Eigenvalues ---    0.71445   0.72877   0.75102   0.793851000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda=-1.34593160D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33688   -0.17368   -0.32152    0.05946    0.09886
 Iteration  1 RMS(Cart)=  0.00178262 RMS(Int)=  0.00000119
 Iteration  2 RMS(Cart)=  0.00000171 RMS(Int)=  0.00000058
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000058
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00001   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00001   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91673   0.00000  -0.00003   0.00000  -0.00003   2.91671
    R2        2.07446   0.00000  -0.00001   0.00000  -0.00001   2.07445
    R3        2.07957   0.00000   0.00000   0.00000   0.00001   2.07958
    R4        2.07411   0.00000   0.00001   0.00000   0.00001   2.07412
    R5        2.91520   0.00001   0.00002   0.00001   0.00002   2.91522
    R6        2.07754   0.00000   0.00001   0.00000   0.00000   2.07755
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88636   0.00001  -0.00001   0.00002   0.00001   2.88636
    R9        2.07403   0.00000   0.00000   0.00000   0.00000   2.07404
   R10        2.08084   0.00000   0.00000   0.00000   0.00000   2.08084
   R11        2.38880   0.00001   0.00003  -0.00004  -0.00001   2.38878
   R12        2.54784  -0.00003  -0.00005   0.00003  -0.00002   2.54782
   R13        4.62914   0.00002  -0.00038   0.00268   0.00230   4.63144
   R14        2.25637   0.00003   0.00028  -0.00027   0.00001   2.25637
   R15        2.91662  -0.00001   0.00001   0.00000   0.00001   2.91663
   R16        2.07149   0.00000   0.00001   0.00000   0.00001   2.07150
   R17        2.07041   0.00000  -0.00001   0.00001   0.00000   2.07041
   R18        2.07317   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84456  -0.00001   0.00001  -0.00001   0.00000   2.84456
   R20        2.07949   0.00000   0.00000   0.00000   0.00000   2.07949
   R21        2.07997   0.00000   0.00000   0.00000   0.00000   2.07998
   R22        2.61800  -0.00001   0.00001  -0.00001   0.00000   2.61800
   R23        2.65811  -0.00001   0.00000   0.00000   0.00001   2.65812
   R24        2.65351  -0.00001  -0.00002  -0.00001  -0.00003   2.65349
   R25        2.03478   0.00000   0.00000   0.00000   0.00000   2.03478
   R26        2.59428   0.00000  -0.00003   0.00001  -0.00002   2.59426
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53149   0.00001   0.00002   0.00001   0.00003   2.53153
   R29        2.03658   0.00000   0.00000   0.00000   0.00000   2.03658
   R30        3.96244   0.00000  -0.00025   0.00018  -0.00006   3.96238
   R31        2.91597   0.00001  -0.00001   0.00001   0.00000   2.91598
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07230   0.00000  -0.00001   0.00000  -0.00001   2.07229
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84538   0.00000   0.00000   0.00001   0.00001   2.84539
   R36        2.07960   0.00000   0.00000   0.00000   0.00000   2.07960
   R37        2.07977   0.00000   0.00000   0.00000   0.00001   2.07977
   R38        2.61986  -0.00001   0.00002   0.00000   0.00002   2.61988
   R39        2.65557   0.00000  -0.00005   0.00001  -0.00004   2.65553
   R40        2.65132  -0.00001   0.00001  -0.00001   0.00000   2.65132
   R41        2.03517   0.00000   0.00000   0.00000   0.00001   2.03517
   R42        2.59889   0.00000   0.00001   0.00000   0.00001   2.59890
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52789   0.00001   0.00002   0.00000   0.00002   2.52791
   R45        2.03621   0.00000  -0.00001  -0.00001  -0.00002   2.03620
   R46        4.00730   0.00001   0.00047   0.00010   0.00058   4.00788
   R47        1.85412   0.00001   0.00001  -0.00002  -0.00001   1.85411
   R48        2.33461   0.00002  -0.00010   0.00047   0.00037   2.33498
   R49        3.78846   0.00002  -0.00011   0.00019   0.00008   3.78854
   R50        2.39906  -0.00003   0.00000  -0.00003  -0.00003   2.39903
   R51        2.57883   0.00001  -0.00001   0.00002   0.00001   2.57884
   R52        2.86580   0.00000  -0.00001   0.00000  -0.00001   2.86580
   R53        4.20057   0.00001  -0.00051   0.00017  -0.00034   4.20023
   R54        2.76766  -0.00001  -0.00003  -0.00001  -0.00004   2.76762
   R55        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R56        2.90030   0.00000   0.00002  -0.00001   0.00001   2.90031
   R57        2.07775  -0.00001   0.00001  -0.00002  -0.00001   2.07774
   R58        2.07053   0.00000   0.00000   0.00000   0.00000   2.07053
   R59        2.41259   0.00001   0.00003   0.00002   0.00006   2.41264
   R60        2.55443   0.00001  -0.00008   0.00000  -0.00008   2.55435
   R61        5.24271  -0.00001   0.00175  -0.00310  -0.00135   5.24136
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78933  -0.00001   0.00000  -0.00003  -0.00003   2.78930
   R64        2.06670   0.00000  -0.00002   0.00001  -0.00001   2.06669
   R65        2.06880   0.00000   0.00001   0.00001   0.00002   2.06882
   R66        2.07259   0.00000   0.00000   0.00000   0.00000   2.07259
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03955  -0.00001   0.00030   0.00001   0.00030   4.03985
   R71        2.08162   0.00004  -0.00003   0.00004   0.00002   2.08164
   R72        2.07498   0.00001   0.00000   0.00001   0.00001   2.07499
   R73        2.92205   0.00002  -0.00003   0.00004   0.00001   2.92206
   R74        2.91802   0.00001   0.00003   0.00000   0.00003   2.91805
   R75        2.07908   0.00001  -0.00003   0.00002  -0.00001   2.07906
   R76        2.07071   0.00000  -0.00003   0.00000  -0.00002   2.07069
   R77        2.87903   0.00000   0.00006  -0.00002   0.00004   2.87907
   R78        2.41147  -0.00001   0.00000  -0.00003  -0.00003   2.41144
   R79        2.56013   0.00001  -0.00001   0.00002   0.00001   2.56015
   R80        1.90982   0.00003  -0.00001   0.00003   0.00002   1.90984
   R81        1.93806   0.00005  -0.00006   0.00003  -0.00003   1.93803
   R82        2.07454   0.00003  -0.00003   0.00003   0.00000   2.07454
   R83        2.07275   0.00002  -0.00001   0.00003   0.00001   2.07276
   R84        2.07489   0.00002  -0.00001   0.00001   0.00000   2.07489
    A1        1.92961   0.00000   0.00003  -0.00002   0.00001   1.92963
    A2        1.93951   0.00000   0.00003   0.00000   0.00003   1.93953
    A3        1.93722   0.00000  -0.00002   0.00001  -0.00001   1.93721
    A4        1.89654   0.00000  -0.00001   0.00001   0.00000   1.89654
    A5        1.88132   0.00000   0.00001   0.00000   0.00000   1.88132
    A6        1.87766   0.00000  -0.00003   0.00000  -0.00003   1.87763
    A7        1.97403   0.00000   0.00003   0.00002   0.00005   1.97408
    A8        1.91166   0.00000   0.00000   0.00000   0.00000   1.91166
    A9        1.90676   0.00000   0.00000  -0.00001  -0.00001   1.90675
   A10        1.89913   0.00000  -0.00003   0.00000  -0.00003   1.89909
   A11        1.89531   0.00000   0.00001  -0.00001   0.00000   1.89530
   A12        1.87431   0.00000  -0.00001   0.00000  -0.00001   1.87430
   A13        1.98042  -0.00001  -0.00002   0.00001  -0.00001   1.98041
   A14        1.94488   0.00000  -0.00001   0.00003   0.00001   1.94489
   A15        1.91494  -0.00001  -0.00004  -0.00001  -0.00006   1.91488
   A16        1.89346   0.00000   0.00005   0.00001   0.00005   1.89351
   A17        1.86528   0.00001   0.00001  -0.00001   0.00000   1.86528
   A18        1.85931   0.00000   0.00003  -0.00002   0.00000   1.85931
   A19        2.14192  -0.00002  -0.00008   0.00001  -0.00007   2.14185
   A20        2.00623   0.00003   0.00004  -0.00003   0.00001   2.00624
   A21        2.13491   0.00000   0.00004   0.00002   0.00006   2.13497
   A22        1.75264   0.00002  -0.00001  -0.00017  -0.00018   1.75247
   A23        1.91058  -0.00001   0.00000   0.00019   0.00019   1.91076
   A24        1.93884   0.00000  -0.00001   0.00000   0.00000   1.93884
   A25        1.92275   0.00000  -0.00002   0.00000  -0.00002   1.92273
   A26        1.94082   0.00000   0.00001   0.00000   0.00001   1.94083
   A27        1.88754   0.00000   0.00001  -0.00001   0.00000   1.88754
   A28        1.89053   0.00000   0.00000   0.00000   0.00000   1.89053
   A29        1.88149   0.00000   0.00001   0.00000   0.00001   1.88150
   A30        1.96489  -0.00001   0.00007  -0.00004   0.00003   1.96492
   A31        1.90393   0.00000  -0.00001   0.00000  -0.00002   1.90391
   A32        1.90893   0.00000  -0.00003   0.00002   0.00000   1.90893
   A33        1.90791   0.00000   0.00000  -0.00002  -0.00001   1.90790
   A34        1.91637   0.00001  -0.00005   0.00004  -0.00001   1.91636
   A35        1.85874   0.00000   0.00001   0.00000   0.00001   1.85874
   A36        2.30774  -0.00001   0.00007  -0.00004   0.00003   2.30778
   A37        2.14610   0.00001  -0.00006   0.00002  -0.00004   2.14606
   A38        1.82921   0.00001  -0.00001   0.00001   0.00000   1.82921
   A39        1.91334   0.00000   0.00000   0.00000   0.00000   1.91334
   A40        2.26087   0.00001  -0.00001   0.00004   0.00003   2.26090
   A41        2.10865  -0.00001   0.00000  -0.00004  -0.00004   2.10861
   A42        1.90108   0.00000   0.00001  -0.00001   0.00000   1.90108
   A43        2.18867   0.00000  -0.00001   0.00000  -0.00001   2.18867
   A44        2.19323   0.00000   0.00000   0.00001   0.00001   2.19324
   A45        1.91322   0.00000   0.00000   0.00000   0.00000   1.91322
   A46        2.18063   0.00000   0.00004   0.00000   0.00003   2.18066
   A47        2.18905   0.00000  -0.00003   0.00000  -0.00003   2.18902
   A48        1.86790   0.00000   0.00000   0.00000   0.00000   1.86790
   A49        2.13603   0.00003   0.00023   0.00007   0.00030   2.13632
   A50        2.25888  -0.00003  -0.00015  -0.00012  -0.00027   2.25861
   A51        1.94171   0.00000   0.00002   0.00000   0.00002   1.94173
   A52        1.94062   0.00000   0.00000   0.00000   0.00000   1.94062
   A53        1.92331   0.00000  -0.00001   0.00001   0.00000   1.92331
   A54        1.89059   0.00000   0.00000  -0.00001  -0.00001   1.89058
   A55        1.88087   0.00000  -0.00004  -0.00001  -0.00005   1.88083
   A56        1.88468   0.00000   0.00003   0.00001   0.00005   1.88473
   A57        1.96971   0.00000   0.00005   0.00001   0.00006   1.96977
   A58        1.90476   0.00000   0.00002   0.00001   0.00003   1.90479
   A59        1.90571   0.00000  -0.00003  -0.00002  -0.00005   1.90566
   A60        1.90963   0.00000  -0.00001   0.00001  -0.00001   1.90962
   A61        1.91391   0.00000  -0.00001  -0.00002  -0.00003   1.91389
   A62        1.85667   0.00000  -0.00001   0.00000  -0.00001   1.85666
   A63        2.31226   0.00001   0.00004   0.00004   0.00007   2.31233
   A64        2.14409   0.00000  -0.00004  -0.00003  -0.00006   2.14403
   A65        1.82683   0.00000   0.00000  -0.00001  -0.00001   1.82682
   A66        1.91700   0.00001   0.00000   0.00001   0.00002   1.91701
   A67        2.24862  -0.00001  -0.00004   0.00000  -0.00004   2.24858
   A68        2.11748   0.00000   0.00004  -0.00001   0.00002   2.11750
   A69        1.90040   0.00000   0.00002   0.00000   0.00002   1.90042
   A70        2.18972   0.00000   0.00000   0.00000  -0.00001   2.18972
   A71        2.19289   0.00000  -0.00002   0.00000  -0.00002   2.19288
   A72        1.91504   0.00000  -0.00001   0.00000  -0.00001   1.91503
   A73        2.18671   0.00000   0.00000   0.00000   0.00000   2.18671
   A74        2.18115   0.00000   0.00001   0.00000   0.00001   2.18116
   A75        1.86550   0.00000  -0.00001  -0.00001  -0.00002   1.86549
   A76        2.14985   0.00000   0.00012   0.00004   0.00015   2.15001
   A77        2.26466   0.00000  -0.00007  -0.00001  -0.00008   2.26458
   A78        1.77575   0.00002  -0.00014   0.00031   0.00017   1.77592
   A79        2.01552   0.00000   0.00005  -0.00008  -0.00003   2.01549
   A80        2.07842  -0.00003  -0.00011  -0.00030  -0.00041   2.07802
   A81        1.95905  -0.00003   0.00027  -0.00075  -0.00049   1.95857
   A82        2.13175  -0.00002   0.00001  -0.00008  -0.00007   2.13169
   A83        2.10777   0.00002  -0.00002   0.00006   0.00004   2.10780
   A84        2.04354   0.00001   0.00002   0.00001   0.00003   2.04357
   A85        2.38852   0.00004   0.00039  -0.00002   0.00037   2.38888
   A86        2.15182  -0.00002   0.00001  -0.00006  -0.00006   2.15177
   A87        2.06482   0.00001   0.00001   0.00003   0.00004   2.06486
   A88        2.06518   0.00001   0.00001   0.00002   0.00003   2.06521
   A89        1.99686   0.00001  -0.00001   0.00003   0.00001   1.99687
   A90        1.90667   0.00000   0.00000   0.00000   0.00000   1.90667
   A91        1.89921   0.00000   0.00002  -0.00001   0.00001   1.89922
   A92        1.80798   0.00000  -0.00002  -0.00001  -0.00003   1.80795
   A93        1.94198   0.00000   0.00007  -0.00003   0.00004   1.94202
   A94        1.90804   0.00000  -0.00006   0.00002  -0.00004   1.90799
   A95        2.11027   0.00001  -0.00007   0.00001  -0.00007   2.11020
   A96        2.01920  -0.00001   0.00003  -0.00002   0.00001   2.01921
   A97        2.15158   0.00000   0.00004   0.00001   0.00006   2.15163
   A98        1.90882  -0.00002  -0.00048   0.00049   0.00001   1.90883
   A99        2.06296   0.00000  -0.00001   0.00000  -0.00001   2.06295
   A100       2.15632   0.00000   0.00006   0.00003   0.00009   2.15641
   A101       2.04733   0.00000   0.00002  -0.00003   0.00000   2.04733
   A102       1.89814   0.00001  -0.00002   0.00000  -0.00002   1.89812
   A103       1.91273   0.00000   0.00001   0.00003   0.00004   1.91278
   A104       1.91285   0.00000   0.00002  -0.00003  -0.00001   1.91283
   A105       1.89636  -0.00001   0.00003  -0.00004  -0.00001   1.89635
   A106       1.91679  -0.00001  -0.00002  -0.00004  -0.00006   1.91673
   A107       1.92665   0.00001  -0.00001   0.00008   0.00006   1.92671
   A108       1.90221   0.00000   0.00000   0.00003   0.00002   1.90223
   A109       1.90530   0.00000  -0.00002  -0.00001  -0.00003   1.90527
   A110       1.97738   0.00000   0.00000   0.00000   0.00000   1.97737
   A111       1.87420   0.00000   0.00001   0.00000   0.00000   1.87420
   A112       1.89472   0.00000   0.00001  -0.00001   0.00000   1.89473
   A113       1.90726   0.00000   0.00001   0.00000   0.00001   1.90727
   A114       1.81897   0.00002   0.00027  -0.00012   0.00015   1.81912
   A115       1.73890   0.00000   0.00046  -0.00029   0.00018   1.73908
   A116       1.61588   0.00003   0.00024  -0.00006   0.00017   1.61606
   A117       1.64872  -0.00005  -0.00018  -0.00054  -0.00073   1.64800
   A118       1.49421   0.00000  -0.00015  -0.00001  -0.00016   1.49406
   A119       1.41010   0.00001  -0.00063   0.00024  -0.00039   1.40971
   A120       1.50839  -0.00002   0.00003  -0.00001   0.00002   1.50841
   A121       1.64511  -0.00002   0.00003   0.00000   0.00004   1.64514
   A122       1.31883  -0.00002  -0.00009   0.00015   0.00007   1.31889
   A123       1.58653   0.00004  -0.00003   0.00033   0.00029   1.58682
   A124       1.43357  -0.00002  -0.00047   0.00015  -0.00032   1.43325
   A125       1.59532   0.00005   0.00038   0.00048   0.00086   1.59618
   A126       1.83628   0.00001  -0.00004   0.00003  -0.00001   1.83627
   A127       1.93261  -0.00001   0.00007  -0.00003   0.00003   1.93265
   A128       1.92310  -0.00001   0.00001  -0.00003  -0.00002   1.92308
   A129       1.87751  -0.00002  -0.00002  -0.00004  -0.00005   1.87746
   A130       1.90410   0.00000  -0.00001  -0.00001  -0.00002   1.90408
   A131       1.98357   0.00004  -0.00001   0.00008   0.00007   1.98364
   A132       1.92080   0.00000   0.00000  -0.00002  -0.00002   1.92078
   A133       1.92176   0.00001  -0.00003   0.00004   0.00001   1.92177
   A134       2.04301  -0.00001   0.00011  -0.00002   0.00009   2.04309
   A135       1.85772   0.00000   0.00011  -0.00004   0.00007   1.85779
   A136       1.85099   0.00001  -0.00018   0.00006  -0.00012   1.85087
   A137       1.85956   0.00000  -0.00002  -0.00002  -0.00003   1.85953
   A138       2.38739  -0.00002  -0.00060  -0.00027  -0.00088   2.38651
   A139       2.08697   0.00003  -0.00010   0.00004  -0.00006   2.08690
   A140       2.07916  -0.00002  -0.00004   0.00001  -0.00003   2.07912
   A141       2.11670  -0.00001   0.00014  -0.00004   0.00010   2.11680
   A142       2.09816   0.00000  -0.00012   0.00011  -0.00002   2.09814
   A143       2.09198   0.00002   0.00021   0.00000   0.00021   2.09219
   A144       2.07853  -0.00001  -0.00007   0.00004  -0.00003   2.07851
   A145       1.93085   0.00001  -0.00001   0.00001   0.00001   1.93086
   A146       1.93537   0.00000   0.00000  -0.00002  -0.00002   1.93535
   A147       1.94973   0.00000   0.00000  -0.00001  -0.00001   1.94972
   A148       1.88023   0.00000   0.00002  -0.00001   0.00001   1.88025
   A149       1.88153   0.00000   0.00003   0.00001   0.00004   1.88157
   A150       1.88358   0.00000  -0.00004   0.00002  -0.00003   1.88355
   A151       3.01183   0.00001  -0.00009   0.00036   0.00027   3.01210
   A152       3.22907   0.00002  -0.00036   0.00012  -0.00024   3.22883
   A153       3.55787   0.00002   0.00073  -0.00040   0.00033   3.55820
   A154       3.26461  -0.00002   0.00005  -0.00060  -0.00055   3.26405
   A155       3.13825   0.00001   0.00002  -0.00018  -0.00017   3.13808
   A156       3.24130  -0.00001   0.00023  -0.00008   0.00015   3.24144
   A157       3.15710   0.00000   0.00002  -0.00006  -0.00004   3.15706
   A158       3.25398   0.00002   0.00008   0.00019   0.00026   3.25425
    D1        1.06770   0.00000   0.00010  -0.00016  -0.00006   1.06764
    D2       -3.09397   0.00000   0.00008  -0.00014  -0.00007  -3.09403
    D3       -1.04544   0.00000   0.00007  -0.00015  -0.00008  -1.04553
    D4       -1.03982   0.00000   0.00008  -0.00016  -0.00008  -1.03990
    D5        1.08170   0.00000   0.00006  -0.00015  -0.00009   1.08161
    D6        3.13023   0.00000   0.00005  -0.00016  -0.00011   3.13012
    D7       -3.12861   0.00000   0.00011  -0.00016  -0.00006  -3.12866
    D8       -1.00709   0.00000   0.00009  -0.00015  -0.00006  -1.00715
    D9        1.04144   0.00000   0.00008  -0.00016  -0.00008   1.04136
   D10       -1.19348   0.00000   0.00022  -0.00031  -0.00009  -1.19357
   D11        0.94993   0.00000   0.00026  -0.00028  -0.00002   0.94990
   D12        3.00481   0.00000   0.00025  -0.00030  -0.00005   3.00477
   D13        2.96115   0.00000   0.00022  -0.00033  -0.00011   2.96104
   D14       -1.17864   0.00000   0.00026  -0.00029  -0.00004  -1.17867
   D15        0.87625   0.00000   0.00025  -0.00031  -0.00006   0.87619
   D16        0.92613   0.00000   0.00024  -0.00032  -0.00007   0.92606
   D17        3.06953   0.00000   0.00028  -0.00028   0.00000   3.06953
   D18       -1.15876   0.00000   0.00027  -0.00030  -0.00003  -1.15879
   D19       -0.47688   0.00000  -0.00053   0.00030  -0.00023  -0.47711
   D20        2.68162   0.00000  -0.00061   0.00058  -0.00003   2.68159
   D21       -2.64838   0.00000  -0.00053   0.00025  -0.00028  -2.64866
   D22        0.51012   0.00000  -0.00061   0.00054  -0.00007   0.51004
   D23        1.63616  -0.00001  -0.00059   0.00028  -0.00031   1.63585
   D24       -1.48853  -0.00001  -0.00067   0.00056  -0.00010  -1.48864
   D25       -3.07192   0.00000   0.00002   0.00023   0.00025  -3.07166
   D26        0.05154   0.00000   0.00011  -0.00007   0.00003   0.05157
   D27        3.13990   0.00000  -0.00015  -0.00025  -0.00040   3.13950
   D28        0.01513   0.00001  -0.00023   0.00004  -0.00019   0.01494
   D29       -0.21039   0.00001   0.00022  -0.00007   0.00014  -0.21024
   D30       -0.17464   0.00000   0.00040  -0.00029   0.00011  -0.17453
   D31        2.02782   0.00000   0.00026  -0.00026   0.00000   2.02782
   D32       -1.03798   0.00000  -0.00006   0.00002  -0.00003  -1.03802
   D33        1.08314   0.00000  -0.00001  -0.00003  -0.00004   1.08310
   D34        3.10977   0.00000  -0.00003  -0.00002  -0.00004   3.10973
   D35       -3.12920   0.00000  -0.00005   0.00003  -0.00002  -3.12922
   D36       -1.00808   0.00000  -0.00001  -0.00002  -0.00002  -1.00811
   D37        1.01855   0.00000  -0.00002  -0.00001  -0.00003   1.01852
   D38        1.06905   0.00000  -0.00005   0.00002  -0.00003   1.06903
   D39       -3.09301   0.00000  -0.00001  -0.00002  -0.00003  -3.09305
   D40       -1.06638   0.00000  -0.00002  -0.00001  -0.00003  -1.06641
   D41       -0.11267   0.00000  -0.00048   0.00046  -0.00002  -0.11269
   D42        3.00834   0.00000  -0.00027   0.00019  -0.00008   3.00826
   D43       -2.23152   0.00001  -0.00051   0.00050  -0.00001  -2.23153
   D44        0.88949   0.00000  -0.00030   0.00023  -0.00007   0.88941
   D45        2.01856   0.00000  -0.00050   0.00049  -0.00001   2.01856
   D46       -1.14361   0.00000  -0.00029   0.00022  -0.00007  -1.14368
   D47        3.11814   0.00000   0.00016  -0.00012   0.00004   3.11819
   D48        0.00462  -0.00001   0.00021  -0.00025  -0.00004   0.00458
   D49       -0.00559   0.00000  -0.00002   0.00011   0.00010  -0.00549
   D50       -3.11911   0.00000   0.00003  -0.00002   0.00001  -3.11909
   D51       -3.11888   0.00000  -0.00009   0.00013   0.00004  -3.11885
   D52        0.00242   0.00000  -0.00024   0.00014  -0.00010   0.00233
   D53        0.00694   0.00000   0.00007  -0.00008  -0.00001   0.00694
   D54        3.12825   0.00000  -0.00007  -0.00007  -0.00014   3.12811
   D55        0.00222  -0.00001  -0.00005  -0.00011  -0.00015   0.00207
   D56       -2.94241   0.00000  -0.00039   0.00014  -0.00025  -2.94266
   D57        3.11860   0.00000  -0.00009   0.00001  -0.00008   3.11852
   D58        0.17397   0.00000  -0.00044   0.00026  -0.00017   0.17380
   D59       -0.00588   0.00000  -0.00011   0.00002  -0.00009  -0.00597
   D60        3.11110   0.00000   0.00004   0.00005   0.00008   3.11119
   D61       -3.12712   0.00000   0.00004   0.00001   0.00005  -3.12708
   D62       -0.01014   0.00000   0.00019   0.00004   0.00022  -0.00991
   D63        0.00227   0.00001   0.00009   0.00005   0.00015   0.00242
   D64        2.92827   0.00001   0.00053  -0.00019   0.00034   2.92861
   D65       -3.11457   0.00000  -0.00005   0.00002  -0.00003  -3.11460
   D66       -0.18857   0.00000   0.00039  -0.00022   0.00017  -0.18841
   D67       -1.96158   0.00001   0.00079  -0.00011   0.00068  -1.96091
   D68        1.16450   0.00001   0.00077  -0.00005   0.00071   1.16522
   D69        2.81843   0.00000   0.00087  -0.00008   0.00079   2.81922
   D70       -0.43555  -0.00002   0.00079  -0.00027   0.00053  -0.43503
   D71        1.42468   0.00001   0.00032   0.00018   0.00050   1.42518
   D72       -1.73242   0.00001   0.00030   0.00023   0.00054  -1.73188
   D73       -0.07849   0.00000   0.00041   0.00021   0.00061  -0.07788
   D74        2.95071  -0.00002   0.00033   0.00002   0.00035   2.95106
   D75       -1.06120   0.00000   0.00000   0.00000   0.00000  -1.06120
   D76        3.09489   0.00000  -0.00002  -0.00003  -0.00006   3.09483
   D77        1.07205   0.00000   0.00000  -0.00003  -0.00003   1.07202
   D78        1.04774   0.00000   0.00001  -0.00001   0.00000   1.04773
   D79       -1.07937   0.00000  -0.00002  -0.00004  -0.00006  -1.07943
   D80       -3.10220   0.00000   0.00001  -0.00004  -0.00003  -3.10224
   D81        3.13689   0.00000   0.00005   0.00000   0.00005   3.13694
   D82        1.00979   0.00000   0.00002  -0.00003  -0.00001   1.00978
   D83       -1.01305   0.00000   0.00004  -0.00002   0.00002  -1.01303
   D84        0.09427   0.00001   0.00194   0.00055   0.00249   0.09676
   D85       -3.04223   0.00001   0.00173   0.00036   0.00209  -3.04014
   D86        2.21863   0.00001   0.00198   0.00058   0.00256   2.22119
   D87       -0.91787   0.00001   0.00178   0.00039   0.00216  -0.91571
   D88       -2.03436   0.00001   0.00195   0.00058   0.00253  -2.03183
   D89        1.11233   0.00001   0.00175   0.00038   0.00213   1.11446
   D90       -3.13547   0.00000  -0.00018  -0.00010  -0.00028  -3.13575
   D91       -0.00851   0.00000  -0.00024  -0.00011  -0.00035  -0.00886
   D92        0.00170   0.00000   0.00000   0.00007   0.00006   0.00176
   D93        3.12866   0.00000  -0.00006   0.00006   0.00000   3.12866
   D94        3.13455   0.00000   0.00018   0.00000   0.00019   3.13474
   D95        0.01185   0.00000   0.00023   0.00012   0.00036   0.01221
   D96       -0.00316   0.00000   0.00003  -0.00015  -0.00012  -0.00328
   D97       -3.12586   0.00000   0.00008  -0.00002   0.00005  -3.12581
   D98        0.00040   0.00000  -0.00003   0.00004   0.00001   0.00042
   D99        3.06401   0.00000   0.00036   0.00037   0.00072   3.06474
   D100      -3.12785   0.00000   0.00003   0.00005   0.00007  -3.12777
   D101      -0.06424   0.00000   0.00041   0.00038   0.00079  -0.06345
   D102       0.00358   0.00000  -0.00005   0.00018   0.00013   0.00372
   D103      -3.11338   0.00000   0.00000   0.00002   0.00001  -3.11337
   D104       3.12624   0.00000  -0.00010   0.00006  -0.00004   3.12620
   D105       0.00927   0.00000  -0.00005  -0.00011  -0.00016   0.00912
   D106      -0.00244   0.00000   0.00005  -0.00013  -0.00009  -0.00253
   D107      -3.05911   0.00000  -0.00038  -0.00049  -0.00088  -3.05999
   D108       3.11463   0.00000   0.00000   0.00003   0.00003   3.11466
   D109       0.05795   0.00000  -0.00043  -0.00033  -0.00076   0.05719
   D110       0.32243  -0.00003  -0.00008  -0.00021  -0.00029   0.32214
   D111       1.92042   0.00001   0.00011  -0.00027  -0.00016   1.92026
   D112      -2.91887  -0.00002  -0.00031  -0.00013  -0.00044  -2.91930
   D113      -1.31304   0.00003   0.00012   0.00035   0.00046  -1.31258
   D114      -2.91628  -0.00002   0.00040   0.00020   0.00060  -2.91568
   D115      -1.31829   0.00001   0.00059   0.00014   0.00073  -1.31756
   D116       0.12561  -0.00001   0.00017   0.00028   0.00045   0.12606
   D117       1.73143   0.00004   0.00060   0.00075   0.00135   1.73278
   D118       0.17706  -0.00001  -0.00028   0.00017  -0.00011   0.17696
   D119      -2.10008   0.00001  -0.00006   0.00037   0.00031  -2.09977
   D120       0.02692   0.00002   0.00050   0.00038   0.00087   0.02780
   D121      -1.60238  -0.00001   0.00021   0.00047   0.00068  -1.60171
   D122      -3.01166   0.00001   0.00072   0.00029   0.00101  -3.01065
   D123       1.67945  -0.00002   0.00032  -0.00012   0.00019   1.67964
   D124      -2.09432   0.00001   0.00075   0.00028   0.00102  -2.09330
   D125       2.55955  -0.00001   0.00046   0.00036   0.00083   2.56038
   D126       1.15028   0.00001   0.00097   0.00019   0.00116   1.15144
   D127      -0.44179  -0.00003   0.00057  -0.00023   0.00034  -0.44145
   D128       0.87200   0.00001   0.00022  -0.00014   0.00007   0.87207
   D129      -2.28701   0.00001   0.00024  -0.00043  -0.00019  -2.28720
   D130       0.10231   0.00001  -0.00020  -0.00009  -0.00028   0.10202
   D131      -3.09641   0.00001   0.00020  -0.00021  -0.00001  -3.09642
   D132      -3.02248   0.00001  -0.00022   0.00019  -0.00003  -3.02251
   D133       0.06199   0.00001   0.00018   0.00006   0.00024   0.06222
   D134      -1.11994   0.00000   0.00005   0.00020   0.00026  -1.11968
   D135       0.92222   0.00000   0.00005   0.00021   0.00026   0.92247
   D136       3.05185   0.00000   0.00004   0.00020   0.00024   3.05209
   D137       2.00509   0.00000   0.00008  -0.00007   0.00001   2.00510
   D138      -2.23594   0.00000   0.00007  -0.00006   0.00001  -2.23593
   D139      -0.10630   0.00000   0.00006  -0.00007  -0.00001  -0.10631
   D140       3.05441   0.00001  -0.00019   0.00027   0.00008   3.05449
   D141       1.23802   0.00000  -0.00045   0.00038  -0.00006   1.23795
   D142      -1.48582   0.00001   0.00029  -0.00002   0.00027  -1.48555
   D143      -0.18080  -0.00001   0.00015   0.00015   0.00030  -0.18050
   D144      -0.08689   0.00000  -0.00001   0.00048   0.00047  -0.08642
   D145      -1.58101   0.00001   0.00036   0.00048   0.00084  -1.58017
   D146       0.43622   0.00001   0.00032   0.00049   0.00081   0.43703
   D147       2.51820   0.00001   0.00026   0.00051   0.00076   2.51896
   D148       1.61772   0.00001  -0.00004   0.00061   0.00057   1.61829
   D149      -2.64824   0.00001  -0.00008   0.00062   0.00054  -2.64770
   D150      -0.56626   0.00001  -0.00014   0.00063   0.00049  -0.56576
   D151       0.70790   0.00000  -0.00088   0.00034  -0.00054   0.70736
   D152      -2.50174   0.00000  -0.00087   0.00028  -0.00059  -2.50232
   D153      -1.36594   0.00000  -0.00086   0.00033  -0.00053  -1.36647
   D154       1.70761   0.00000  -0.00084   0.00027  -0.00057   1.70704
   D155       2.86916   0.00000  -0.00081   0.00032  -0.00048   2.86867
   D156      -0.34048   0.00000  -0.00079   0.00027  -0.00053  -0.34101
   D157       0.86278   0.00002   0.00088  -0.00004   0.00083   0.86361
   D158      -2.20546   0.00002   0.00086   0.00002   0.00088  -2.20458
   D159       0.00329   0.00000   0.00021   0.00010   0.00031   0.00360
   D160      -2.93815   0.00001  -0.00026   0.00010  -0.00016  -2.93830
   D161       3.07505   0.00000   0.00022   0.00004   0.00026   3.07531
   D162       0.13361   0.00001  -0.00025   0.00004  -0.00021   0.13340
   D163      -2.63937  -0.00001  -0.00068   0.00009  -0.00059  -2.63996
   D164       0.55952  -0.00001  -0.00049  -0.00004  -0.00053   0.55899
   D165      -1.12446   0.00000  -0.00067   0.00002  -0.00065  -1.12511
   D166       2.14025   0.00002  -0.00063   0.00017  -0.00045   2.13980
   D167      -2.91932   0.00000   0.00026  -0.00054  -0.00027  -2.91959
   D168      -0.84856   0.00000   0.00029  -0.00056  -0.00027  -0.84883
   D169       1.26823   0.00000   0.00029  -0.00047  -0.00018   1.26805
   D170       0.42076   0.00000  -0.00019  -0.00054  -0.00073   0.42003
   D171       2.49152   0.00000  -0.00017  -0.00056  -0.00073   2.49079
   D172      -1.67487   0.00001  -0.00017  -0.00047  -0.00064  -1.67551
   D173       3.13579   0.00000   0.00027   0.00027   0.00054   3.13633
   D174      -1.33219   0.00001   0.00056   0.00017   0.00073  -1.33146
   D175       1.39511  -0.00001  -0.00018   0.00054   0.00036   1.39546
   D176       0.07599   0.00002  -0.00010   0.00038   0.00028   0.07627
   D177       1.08538   0.00000  -0.00020   0.00008  -0.00012   1.08526
   D178       3.12795   0.00000  -0.00008   0.00004  -0.00003   3.12792
   D179      -1.02877   0.00000  -0.00004   0.00004   0.00000  -1.02877
   D180      -0.91242   0.00000  -0.00018   0.00009  -0.00010  -0.91251
   D181       1.13016   0.00000  -0.00006   0.00005  -0.00001   1.13015
   D182      -3.02656   0.00000  -0.00002   0.00004   0.00002  -3.02654
   D183      -3.02229   0.00000  -0.00015   0.00007  -0.00007  -3.02237
   D184      -0.97972   0.00000  -0.00002   0.00003   0.00001  -0.97971
   D185       1.14675   0.00000   0.00001   0.00003   0.00004   1.14679
   D186      -3.05869   0.00000  -0.00047  -0.00001  -0.00049  -3.05918
   D187      -0.97356   0.00000  -0.00045  -0.00003  -0.00048  -0.97404
   D188       1.12831   0.00000  -0.00051  -0.00002  -0.00054   1.12777
   D189      -1.05101   0.00000  -0.00052   0.00000  -0.00052  -1.05154
   D190       1.03411   0.00000  -0.00050  -0.00001  -0.00052   1.03359
   D191       3.13598   0.00000  -0.00056  -0.00001  -0.00057   3.13541
   D192       1.04388   0.00000  -0.00056   0.00000  -0.00056   1.04332
   D193       3.12900   0.00000  -0.00054  -0.00001  -0.00055   3.12845
   D194      -1.05231   0.00000  -0.00060  -0.00001  -0.00061  -1.05292
   D195      -2.63948   0.00000  -0.00053   0.00020  -0.00033  -2.63981
   D196       0.53051   0.00000  -0.00036   0.00016  -0.00020   0.53031
   D197       1.49337   0.00001  -0.00046   0.00019  -0.00027   1.49310
   D198      -1.61983   0.00000  -0.00030   0.00016  -0.00014  -1.61997
   D199      -0.48098   0.00000  -0.00050   0.00022  -0.00028  -0.48126
   D200       2.68901   0.00000  -0.00034   0.00018  -0.00015   2.68885
   D201      -3.03269   0.00000   0.00006  -0.00060  -0.00054  -3.03323
   D202       0.07988   0.00001  -0.00011  -0.00056  -0.00067   0.07920
   D203       0.01716   0.00000   0.00009  -0.00056  -0.00047   0.01669
   D204       2.97487   0.00002   0.00024   0.00034   0.00059   2.97546
   D205      -3.09554  -0.00001   0.00026  -0.00060  -0.00034  -3.09587
   D206      -0.13782   0.00001   0.00041   0.00031   0.00072  -0.13710
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.011196     0.001800     NO 
 RMS     Displacement     0.001783     0.001200     NO 
 Predicted change in Energy=-2.836256D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.622259   -1.236408    0.938289
      2          6           0        6.129470   -0.060356    0.076960
      3          6           0        5.180116    1.155494    0.093168
      4          6           0        3.851692    0.899492   -0.615844
      5          8           0        3.728377    0.061428   -1.554121
      6          8           0        2.820399    1.650630   -0.179949
      7          6           0        2.513792   -4.915460   -1.616141
      8          6           0        1.252637   -4.914258   -2.505866
      9          6           0        0.385229   -3.705424   -2.277425
     10          6           0        0.448676   -2.675131   -1.353434
     11          7           0       -0.731929   -3.403031   -3.076856
     12          6           0       -1.291361   -2.229917   -2.634718
     13          7           0       -0.595941   -1.766520   -1.587697
     14          6           0       -4.503016   -3.428914    2.500954
     15          6           0       -4.840229   -1.939316    2.721049
     16          6           0       -3.923580   -1.014219    1.965319
     17          6           0       -2.912360   -1.243833    1.045121
     18          7           0       -3.965369    0.383260    2.106824
     19          6           0       -3.004808    0.941687    1.296348
     20          7           0       -2.352133   -0.023338    0.638918
     21          1           0        4.656056   -1.599419    0.564481
     22          1           0        5.502311   -0.935069    1.989873
     23          1           0        6.328707   -2.076020    0.912545
     24          1           0        7.118950    0.257706    0.435322
     25          1           0        6.249023   -0.396883   -0.960050
     26          1           0        4.969472    1.486237    1.118262
     27          1           0        5.656896    2.005894   -0.418686
     28          1           0        3.130226   -4.028814   -1.804555
     29          1           0        3.121107   -5.803564   -1.823035
     30          1           0        2.248422   -4.931106   -0.551764
     31          1           0        1.557742   -4.948862   -3.562578
     32          1           0        0.672321   -5.830443   -2.317913
     33          1           0        1.162931   -2.503401   -0.566190
     34          1           0       -1.057008   -3.952658   -3.862213
     35          1           0       -2.145160   -1.746628   -3.080725
     36          1           0       -4.594817   -3.705342    1.443351
     37          1           0       -3.481915   -3.656896    2.829474
     38          1           0       -5.191378   -4.061024    3.072599
     39          1           0       -4.784201   -1.711797    3.796292
     40          1           0       -5.882512   -1.755956    2.418930
     41          1           0       -2.546937   -2.182237    0.663388
     42          1           0       -4.589243    0.893023    2.719456
     43          1           0       -2.791295    1.994983    1.218860
     44          8           0        0.910481    0.981096   -1.515007
     45          1           0        1.386802    0.433202   -2.174999
     46          1           0        1.837159    1.374251   -0.798449
     47          6           0       -2.791557    1.964173   -2.327925
     48          8           0       -2.123227    0.898557   -2.156308
     49          7           0       -2.216152    3.199995   -2.265037
     50          6           0       -0.773741    3.408654   -2.120620
     51          6           0       -0.289191    3.505626   -0.667570
     52          8           0       -0.762817    2.736086    0.234367
     53          7           0        0.710351    4.386857   -0.440729
     54          1           0       -0.239596    2.531398   -2.513041
     55          1           0       -0.485636    4.295658   -2.695713
     56          1           0       -2.811338    4.013138   -2.371455
     57          1           0        1.067356    4.919224   -1.226564
     58          6           0        1.474296    4.446997    0.820799
     59          1           0        2.055287    5.373428    0.836207
     60          1           0        0.782298    4.453515    1.669106
     61          1           0        2.148406    3.584176    0.884124
     62          6           0       -4.275198    1.908141   -2.636935
     63          1           0       -4.419411    1.416405   -3.606071
     64          1           0       -4.776779    1.295085   -1.881242
     65          1           0       -4.747410    2.895085   -2.673291
     66         30           0       -0.680665    0.111771   -0.659566
     67          6           0        1.885595   -0.358157    4.489545
     68          1           0        2.123150    0.705675    4.648466
     69          1           0        2.705664   -0.910867    4.966714
     70          6           0        1.904341   -0.704023    2.982553
     71          1           0        2.910687   -0.538308    2.569961
     72          1           0        1.680623   -1.766798    2.837124
     73          8           0        0.502516   -0.480514    1.019559
     74          6           0        0.947751    0.067800    2.082337
     75          7           0        0.613086    1.338627    2.411580
     76          1           0        1.006195    1.770668    3.236325
     77          1           0        0.091264    1.918300    1.745653
     78          6           0        0.558115   -0.718269    5.191375
     79          1           0        0.356521   -1.794250    5.108990
     80          1           0        0.599043   -0.466820    6.258237
     81          1           0       -0.292819   -0.182506    4.750416
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0934897      0.0764265      0.0697038
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.3230875187 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118779.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000240    0.000080   -0.000259 Ang=  -0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561329     A.U. after    7 cycles
            NFock=  7  Conv=0.95D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118779.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000011583   -0.000003840    0.000001966
      3        6           0.000005792    0.000001333   -0.000015374
      4        6           0.000005222    0.000013693   -0.000008105
      5        8          -0.000000040    0.000011273   -0.000007142
      6        8           0.000012623    0.000007685    0.000020442
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000006628    0.000003999   -0.000006657
      9        6           0.000018457   -0.000001749   -0.000002017
     10        6          -0.000017617   -0.000015423    0.000020883
     11        7          -0.000003335   -0.000004252   -0.000002638
     12        6           0.000006014    0.000009726   -0.000001994
     13        7          -0.000056295   -0.000017506   -0.000024889
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000004700    0.000005030   -0.000006738
     16        6          -0.000014152   -0.000021027    0.000009674
     17        6           0.000014848    0.000015536    0.000004340
     18        7          -0.000006871    0.000009375   -0.000012834
     19        6           0.000018958    0.000010085    0.000002409
     20        7          -0.000029347   -0.000016455   -0.000015415
     21        1           0.000007770   -0.000002741    0.000002044
     22        1           0.000001025    0.000001540    0.000001334
     23        1           0.000003216   -0.000000503    0.000002258
     24        1           0.000000667   -0.000001530    0.000001105
     25        1           0.000003326    0.000004251   -0.000000271
     26        1           0.000000389   -0.000000735    0.000003403
     27        1          -0.000005282   -0.000005669    0.000007414
     28        1          -0.000000346   -0.000001310    0.000001524
     29        1          -0.000002493   -0.000001760    0.000000940
     30        1          -0.000000013   -0.000000166    0.000000835
     31        1          -0.000000449    0.000001450    0.000001762
     32        1          -0.000002140   -0.000001916    0.000004053
     33        1           0.000012718    0.000002473   -0.000008660
     34        1           0.000000432    0.000000205    0.000000063
     35        1           0.000003466   -0.000001942    0.000000785
     36        1           0.000000239   -0.000000836    0.000000380
     37        1          -0.000002565    0.000000654    0.000000421
     38        1           0.000000876   -0.000000302    0.000001481
     39        1           0.000004516    0.000004334    0.000001016
     40        1           0.000000439   -0.000002078    0.000006336
     41        1          -0.000002618   -0.000003492    0.000000865
     42        1          -0.000001408    0.000000535   -0.000002870
     43        1          -0.000003406   -0.000001950    0.000001047
     44        8          -0.000057320    0.000032873    0.000011283
     45        1           0.000034494   -0.000014210    0.000024094
     46        1           0.000004519   -0.000022358   -0.000016227
     47        6          -0.000000172   -0.000026480    0.000035511
     48        8           0.000002726    0.000036249   -0.000025183
     49        7          -0.000003932    0.000015189   -0.000011278
     50        6          -0.000000024   -0.000004015    0.000010573
     51        6           0.000025022   -0.000046531    0.000010403
     52        8          -0.000010688    0.000026809    0.000020998
     53        7          -0.000005001    0.000029068   -0.000010250
     54        1           0.000004574    0.000006818   -0.000003867
     55        1           0.000000092    0.000005836   -0.000010330
     56        1           0.000000138   -0.000000956    0.000004533
     57        1          -0.000005904   -0.000001653    0.000001179
     58        6           0.000010978   -0.000021392    0.000014614
     59        1          -0.000006075    0.000001538   -0.000007616
     60        1          -0.000001028    0.000004580    0.000001678
     61        1          -0.000011920    0.000009110   -0.000002304
     62        6          -0.000002403    0.000003055   -0.000007207
     63        1          -0.000000655   -0.000000262   -0.000000071
     64        1           0.000004104   -0.000000411    0.000000454
     65        1           0.000000536   -0.000000206    0.000000341
     66       30           0.000028871    0.000005464   -0.000034081
     67        6           0.000025635   -0.000029876   -0.000002739
     68        1          -0.000003134    0.000031765   -0.000001939
     69        1          -0.000006869   -0.000011080    0.000004215
     70        6           0.000010492    0.000029292    0.000005221
     71        1          -0.000019204   -0.000003360   -0.000002528
     72        1          -0.000009301   -0.000011302    0.000007251
     73        8           0.000053590   -0.000026987    0.000044115
     74        6          -0.000029953   -0.000013309   -0.000021025
     75        7          -0.000017342   -0.000062925   -0.000002729
     76        1          -0.000007933    0.000011742   -0.000014450
     77        1           0.000033437    0.000040132    0.000017717
     78        6          -0.000015508    0.000025923    0.000001924
     79        1           0.000006269   -0.000024708    0.000001624
     80        1          -0.000001619   -0.000000765   -0.000017260
     81        1           0.000013105    0.000007044    0.000004347
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000062925 RMS     0.000014773

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000053816 RMS     0.000009168
 Search for a local minimum.
 Step number  56 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56
 DE=  2.40D-09 DEPred=-2.84D-07 R=-8.48D-03
 Trust test=-8.48D-03 RLast= 8.75D-03 DXMaxT set to 5.00D-02
 ITU= -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0  1
 ITU=  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00078   0.00091   0.00171   0.00180   0.00223
     Eigenvalues ---    0.00230   0.00231   0.00235   0.00263   0.00278
     Eigenvalues ---    0.00370   0.00378   0.00447   0.00477   0.00506
     Eigenvalues ---    0.00552   0.00578   0.00867   0.01023   0.01050
     Eigenvalues ---    0.01137   0.01243   0.01337   0.01391   0.01500
     Eigenvalues ---    0.01530   0.01715   0.01787   0.01805   0.01901
     Eigenvalues ---    0.01906   0.01984   0.02009   0.02145   0.02188
     Eigenvalues ---    0.02228   0.02256   0.02367   0.02519   0.02615
     Eigenvalues ---    0.02842   0.03114   0.03311   0.03394   0.03459
     Eigenvalues ---    0.03501   0.03613   0.03729   0.03818   0.03984
     Eigenvalues ---    0.04116   0.04186   0.04298   0.04371   0.04496
     Eigenvalues ---    0.04747   0.04835   0.05031   0.05184   0.05343
     Eigenvalues ---    0.05384   0.05400   0.05416   0.05418   0.05449
     Eigenvalues ---    0.05485   0.05500   0.05520   0.05532   0.05712
     Eigenvalues ---    0.05999   0.06339   0.06781   0.06895   0.06969
     Eigenvalues ---    0.07317   0.07495   0.07561   0.07798   0.08032
     Eigenvalues ---    0.08337   0.08416   0.08570   0.09213   0.09366
     Eigenvalues ---    0.09397   0.09446   0.09471   0.09635   0.09842
     Eigenvalues ---    0.09904   0.10169   0.10368   0.10785   0.11859
     Eigenvalues ---    0.12194   0.12491   0.12689   0.12903   0.12906
     Eigenvalues ---    0.13222   0.13378   0.13694   0.14453   0.14779
     Eigenvalues ---    0.15232   0.15795   0.15852   0.15933   0.15960
     Eigenvalues ---    0.15967   0.15980   0.15988   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16005   0.16006   0.16008   0.16018   0.16023
     Eigenvalues ---    0.16057   0.16062   0.16087   0.16139   0.16175
     Eigenvalues ---    0.16198   0.16247   0.16640   0.17486   0.18269
     Eigenvalues ---    0.20282   0.20873   0.21184   0.21424   0.21856
     Eigenvalues ---    0.22086   0.22198   0.22464   0.22641   0.22887
     Eigenvalues ---    0.22918   0.23083   0.23507   0.23560   0.24036
     Eigenvalues ---    0.24455   0.24834   0.25047   0.25157   0.26089
     Eigenvalues ---    0.27336   0.27910   0.27955   0.28097   0.28235
     Eigenvalues ---    0.28395   0.28591   0.29555   0.29750   0.29854
     Eigenvalues ---    0.30742   0.31681   0.31946   0.32295   0.33410
     Eigenvalues ---    0.33590   0.33637   0.33668   0.33675   0.33756
     Eigenvalues ---    0.33767   0.33783   0.33862   0.33988   0.33999
     Eigenvalues ---    0.34036   0.34041   0.34053   0.34073   0.34093
     Eigenvalues ---    0.34126   0.34127   0.34166   0.34177   0.34272
     Eigenvalues ---    0.34287   0.34304   0.34306   0.34364   0.34753
     Eigenvalues ---    0.35286   0.35523   0.36283   0.36304   0.36320
     Eigenvalues ---    0.36350   0.37122   0.37161   0.37173   0.37247
     Eigenvalues ---    0.37318   0.37356   0.37866   0.39327   0.39659
     Eigenvalues ---    0.40677   0.42438   0.42724   0.45164   0.45257
     Eigenvalues ---    0.45473   0.45600   0.45606   0.45625   0.47873
     Eigenvalues ---    0.48239   0.48783   0.49075   0.49215   0.49918
     Eigenvalues ---    0.52754   0.54901   0.55430   0.56334   0.56993
     Eigenvalues ---    0.71476   0.72907   0.75014   0.795911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55   54   53   52
 RFO step:  Lambda=-8.53548809D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39012   -0.08720   -0.46269    0.09614    0.06363
 Iteration  1 RMS(Cart)=  0.00171909 RMS(Int)=  0.00000054
 Iteration  2 RMS(Cart)=  0.00000099 RMS(Int)=  0.00000017
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00001   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91671   0.00000  -0.00002   0.00001  -0.00001   2.91669
    R2        2.07445   0.00001   0.00000   0.00001   0.00001   2.07446
    R3        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
    R4        2.07412   0.00000   0.00001   0.00000   0.00000   2.07413
    R5        2.91522   0.00001   0.00002   0.00000   0.00002   2.91524
    R6        2.07755   0.00000   0.00000   0.00000   0.00000   2.07755
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88636   0.00001   0.00000   0.00003   0.00003   2.88639
    R9        2.07404   0.00000   0.00000   0.00000   0.00000   2.07404
   R10        2.08084   0.00000   0.00000   0.00000   0.00000   2.08084
   R11        2.38878   0.00000   0.00000  -0.00004  -0.00005   2.38874
   R12        2.54782  -0.00001  -0.00002   0.00002   0.00000   2.54782
   R13        4.63144   0.00001   0.00105   0.00291   0.00396   4.63540
   R14        2.25637  -0.00002  -0.00008  -0.00030  -0.00038   2.25600
   R15        2.91663  -0.00001   0.00000  -0.00001  -0.00001   2.91662
   R16        2.07150   0.00000   0.00001   0.00000   0.00000   2.07150
   R17        2.07041   0.00000   0.00000   0.00001   0.00000   2.07041
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84456  -0.00001   0.00000  -0.00002  -0.00002   2.84454
   R20        2.07949   0.00000   0.00000   0.00000   0.00000   2.07950
   R21        2.07998   0.00000   0.00000   0.00000   0.00000   2.07998
   R22        2.61800  -0.00001   0.00000  -0.00001  -0.00001   2.61799
   R23        2.65812  -0.00001   0.00000  -0.00001  -0.00001   2.65812
   R24        2.65349   0.00000  -0.00002  -0.00002  -0.00004   2.65345
   R25        2.03478   0.00000   0.00000  -0.00001  -0.00001   2.03476
   R26        2.59426   0.00000  -0.00002   0.00002   0.00000   2.59426
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53153   0.00000   0.00002   0.00001   0.00003   2.53156
   R29        2.03658   0.00000   0.00000   0.00000   0.00000   2.03658
   R30        3.96238   0.00000  -0.00011   0.00025   0.00014   3.96252
   R31        2.91598   0.00001   0.00000   0.00001   0.00001   2.91599
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07229   0.00000  -0.00001   0.00000   0.00000   2.07228
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84539   0.00000   0.00001   0.00000   0.00001   2.84540
   R36        2.07960   0.00000   0.00000   0.00000   0.00000   2.07960
   R37        2.07977   0.00000   0.00000   0.00000   0.00001   2.07978
   R38        2.61988  -0.00001   0.00001  -0.00001   0.00000   2.61988
   R39        2.65553   0.00001  -0.00003   0.00003   0.00000   2.65553
   R40        2.65132   0.00000   0.00000  -0.00002  -0.00002   2.65130
   R41        2.03517   0.00000   0.00000   0.00000   0.00001   2.03518
   R42        2.59890   0.00000   0.00001   0.00001   0.00002   2.59892
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52791   0.00001   0.00002  -0.00001   0.00001   2.52792
   R45        2.03620   0.00000  -0.00001  -0.00001  -0.00002   2.03618
   R46        4.00788   0.00000   0.00039  -0.00002   0.00037   4.00825
   R47        1.85411   0.00000   0.00000  -0.00003  -0.00004   1.85407
   R48        2.33498  -0.00001   0.00027   0.00034   0.00061   2.33559
   R49        3.78854   0.00002  -0.00001   0.00021   0.00020   3.78874
   R50        2.39903  -0.00001  -0.00002  -0.00003  -0.00004   2.39898
   R51        2.57884   0.00001   0.00001   0.00003   0.00003   2.57887
   R52        2.86580   0.00000   0.00000   0.00000  -0.00001   2.86579
   R53        4.20023   0.00001  -0.00025   0.00029   0.00004   4.20027
   R54        2.76762   0.00000  -0.00003   0.00002  -0.00001   2.76761
   R55        1.91486   0.00000   0.00000   0.00000  -0.00001   1.91485
   R56        2.90031  -0.00001   0.00001  -0.00002  -0.00001   2.90031
   R57        2.07774  -0.00001   0.00000  -0.00002  -0.00002   2.07772
   R58        2.07053   0.00000   0.00000   0.00000   0.00000   2.07053
   R59        2.41264  -0.00001   0.00002   0.00002   0.00004   2.41269
   R60        2.55435   0.00003  -0.00005   0.00000  -0.00004   2.55431
   R61        5.24136   0.00000   0.00044  -0.00434  -0.00391   5.23745
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78930   0.00000  -0.00002   0.00001  -0.00001   2.78930
   R64        2.06669   0.00001  -0.00001   0.00001   0.00000   2.06670
   R65        2.06882   0.00000   0.00001   0.00000   0.00001   2.06883
   R66        2.07259   0.00000   0.00000   0.00000   0.00000   2.07258
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07166
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03985  -0.00002   0.00012   0.00001   0.00014   4.03999
   R71        2.08164   0.00003   0.00002   0.00003   0.00005   2.08169
   R72        2.07499   0.00001   0.00001   0.00001   0.00002   2.07501
   R73        2.92206   0.00001   0.00000   0.00001   0.00001   2.92207
   R74        2.91805   0.00000   0.00002  -0.00001   0.00001   2.91807
   R75        2.07906   0.00002  -0.00001   0.00002   0.00001   2.07907
   R76        2.07069   0.00001  -0.00002   0.00001  -0.00001   2.07068
   R77        2.87907  -0.00001   0.00004  -0.00002   0.00001   2.87908
   R78        2.41144   0.00002   0.00000   0.00000   0.00000   2.41144
   R79        2.56015  -0.00001  -0.00001   0.00002   0.00001   2.56016
   R80        1.90984   0.00002   0.00001   0.00001   0.00002   1.90985
   R81        1.93803   0.00005  -0.00001   0.00002   0.00001   1.93804
   R82        2.07454   0.00002   0.00000   0.00002   0.00003   2.07457
   R83        2.07276   0.00002   0.00001   0.00001   0.00002   2.07278
   R84        2.07489   0.00002   0.00000   0.00001   0.00002   2.07491
    A1        1.92963   0.00000   0.00001   0.00000   0.00001   1.92964
    A2        1.93953   0.00000   0.00002   0.00000   0.00002   1.93955
    A3        1.93721   0.00000  -0.00001   0.00000   0.00000   1.93721
    A4        1.89654   0.00000   0.00000   0.00000  -0.00001   1.89653
    A5        1.88132   0.00000   0.00000  -0.00001  -0.00002   1.88131
    A6        1.87763   0.00000  -0.00002   0.00001  -0.00001   1.87762
    A7        1.97408   0.00000   0.00004   0.00002   0.00006   1.97414
    A8        1.91166   0.00000  -0.00001   0.00000  -0.00001   1.91166
    A9        1.90675   0.00000   0.00000   0.00000   0.00000   1.90675
   A10        1.89909   0.00000  -0.00002   0.00002   0.00000   1.89909
   A11        1.89530  -0.00001  -0.00001  -0.00004  -0.00005   1.89526
   A12        1.87430   0.00000  -0.00001   0.00000  -0.00001   1.87429
   A13        1.98041   0.00000  -0.00002   0.00004   0.00002   1.98043
   A14        1.94489   0.00000   0.00001   0.00002   0.00003   1.94492
   A15        1.91488  -0.00001  -0.00005  -0.00002  -0.00008   1.91480
   A16        1.89351   0.00000   0.00005   0.00001   0.00006   1.89357
   A17        1.86528   0.00000   0.00000  -0.00004  -0.00004   1.86524
   A18        1.85931   0.00000   0.00002  -0.00001   0.00001   1.85932
   A19        2.14185  -0.00001  -0.00006   0.00004  -0.00002   2.14183
   A20        2.00624   0.00002   0.00003  -0.00004  -0.00001   2.00623
   A21        2.13497  -0.00001   0.00003   0.00000   0.00003   2.13499
   A22        1.75247   0.00001  -0.00009  -0.00019  -0.00028   1.75219
   A23        1.91076  -0.00001   0.00008   0.00013   0.00021   1.91098
   A24        1.93884   0.00000   0.00000  -0.00001  -0.00001   1.93882
   A25        1.92273   0.00000  -0.00001   0.00001   0.00000   1.92273
   A26        1.94083   0.00000   0.00001   0.00000   0.00000   1.94083
   A27        1.88754   0.00000  -0.00001   0.00000  -0.00001   1.88753
   A28        1.89053   0.00000   0.00001   0.00000   0.00001   1.89054
   A29        1.88150   0.00000   0.00001   0.00000   0.00001   1.88151
   A30        1.96492  -0.00002   0.00002  -0.00008  -0.00006   1.96486
   A31        1.90391   0.00000  -0.00001   0.00000  -0.00001   1.90390
   A32        1.90893   0.00001   0.00000   0.00002   0.00002   1.90895
   A33        1.90790   0.00000  -0.00001   0.00000   0.00000   1.90790
   A34        1.91636   0.00001  -0.00001   0.00006   0.00005   1.91641
   A35        1.85874   0.00000   0.00001   0.00000   0.00001   1.85875
   A36        2.30778  -0.00002   0.00002  -0.00007  -0.00005   2.30772
   A37        2.14606   0.00001  -0.00002   0.00006   0.00004   2.14609
   A38        1.82921   0.00001   0.00000   0.00001   0.00001   1.82923
   A39        1.91334   0.00000   0.00000   0.00001   0.00001   1.91335
   A40        2.26090   0.00001   0.00003   0.00004   0.00007   2.26097
   A41        2.10861  -0.00001  -0.00003  -0.00004  -0.00007   2.10854
   A42        1.90108   0.00000   0.00000  -0.00002  -0.00002   1.90106
   A43        2.18867   0.00000   0.00000   0.00001   0.00000   2.18867
   A44        2.19324   0.00000   0.00000   0.00001   0.00001   2.19325
   A45        1.91322   0.00000  -0.00001   0.00001   0.00000   1.91322
   A46        2.18066   0.00000   0.00002  -0.00001   0.00002   2.18068
   A47        2.18902   0.00000  -0.00002   0.00000  -0.00002   2.18900
   A48        1.86790   0.00000   0.00001  -0.00001  -0.00001   1.86789
   A49        2.13632   0.00002   0.00020   0.00006   0.00026   2.13658
   A50        2.25861  -0.00002  -0.00014  -0.00013  -0.00028   2.25833
   A51        1.94173   0.00000   0.00001  -0.00001   0.00001   1.94174
   A52        1.94062   0.00000   0.00000   0.00000  -0.00001   1.94061
   A53        1.92331   0.00000   0.00000   0.00001   0.00000   1.92331
   A54        1.89058   0.00000   0.00000  -0.00001  -0.00001   1.89057
   A55        1.88083   0.00000  -0.00003   0.00000  -0.00003   1.88080
   A56        1.88473   0.00000   0.00003   0.00001   0.00004   1.88477
   A57        1.96977   0.00000   0.00004  -0.00002   0.00002   1.96979
   A58        1.90479   0.00000   0.00002   0.00002   0.00004   1.90483
   A59        1.90566   0.00000  -0.00003  -0.00001  -0.00004   1.90562
   A60        1.90962   0.00000  -0.00001   0.00002   0.00001   1.90964
   A61        1.91389   0.00000  -0.00002  -0.00001  -0.00003   1.91386
   A62        1.85666   0.00000  -0.00001   0.00001   0.00000   1.85666
   A63        2.31233   0.00001   0.00005   0.00000   0.00005   2.31238
   A64        2.14403  -0.00001  -0.00004   0.00001  -0.00003   2.14399
   A65        1.82682   0.00000  -0.00001  -0.00001  -0.00001   1.82680
   A66        1.91701   0.00000   0.00001   0.00001   0.00002   1.91704
   A67        2.24858   0.00000  -0.00003   0.00001  -0.00002   2.24856
   A68        2.11750   0.00000   0.00002  -0.00003  -0.00001   2.11750
   A69        1.90042   0.00000   0.00002  -0.00001   0.00000   1.90043
   A70        2.18972   0.00000   0.00000   0.00000   0.00000   2.18971
   A71        2.19288   0.00000  -0.00002   0.00001   0.00000   2.19287
   A72        1.91503   0.00000  -0.00001   0.00001   0.00000   1.91503
   A73        2.18671   0.00000   0.00001  -0.00001   0.00000   2.18671
   A74        2.18116   0.00000   0.00000   0.00001   0.00001   2.18117
   A75        1.86549   0.00000  -0.00001   0.00000  -0.00001   1.86547
   A76        2.15001   0.00000   0.00011  -0.00004   0.00006   2.15007
   A77        2.26458   0.00000  -0.00006   0.00007   0.00001   2.26459
   A78        1.77592   0.00002   0.00005   0.00032   0.00036   1.77628
   A79        2.01549  -0.00001  -0.00005  -0.00012  -0.00017   2.01532
   A80        2.07802  -0.00001  -0.00023  -0.00029  -0.00053   2.07749
   A81        1.95857  -0.00004  -0.00019  -0.00086  -0.00105   1.95751
   A82        2.13169  -0.00001  -0.00001  -0.00003  -0.00004   2.13164
   A83        2.10780   0.00001   0.00001   0.00004   0.00005   2.10785
   A84        2.04357   0.00000   0.00001  -0.00001   0.00000   2.04357
   A85        2.38888   0.00003   0.00029  -0.00003   0.00026   2.38914
   A86        2.15177  -0.00001  -0.00001  -0.00004  -0.00005   2.15172
   A87        2.06486   0.00000   0.00001   0.00002   0.00003   2.06488
   A88        2.06521   0.00001   0.00001   0.00001   0.00002   2.06524
   A89        1.99687   0.00001   0.00002   0.00002   0.00003   1.99690
   A90        1.90667   0.00000   0.00000   0.00004   0.00004   1.90671
   A91        1.89922   0.00000   0.00001  -0.00003  -0.00002   1.89920
   A92        1.80795  -0.00001  -0.00002  -0.00001  -0.00002   1.80793
   A93        1.94202   0.00000   0.00002  -0.00003  -0.00002   1.94200
   A94        1.90799   0.00000  -0.00003   0.00002  -0.00001   1.90798
   A95        2.11020   0.00001  -0.00003   0.00002  -0.00001   2.11020
   A96        2.01921  -0.00001   0.00000   0.00002   0.00002   2.01922
   A97        2.15163   0.00000   0.00003  -0.00003   0.00000   2.15163
   A98        1.90883   0.00000  -0.00022   0.00084   0.00061   1.90944
   A99        2.06295   0.00000   0.00000  -0.00001  -0.00001   2.06294
   A100       2.15641   0.00000   0.00005   0.00002   0.00006   2.15648
   A101       2.04733   0.00000   0.00001  -0.00001   0.00000   2.04732
   A102       1.89812   0.00001  -0.00002   0.00000  -0.00001   1.89811
   A103       1.91278   0.00000   0.00003   0.00001   0.00004   1.91282
   A104       1.91283   0.00001   0.00002   0.00003   0.00004   1.91288
   A105       1.89635  -0.00001  -0.00001  -0.00003  -0.00004   1.89631
   A106       1.91673  -0.00001  -0.00005  -0.00003  -0.00008   1.91665
   A107       1.92671   0.00000   0.00003   0.00002   0.00005   1.92677
   A108       1.90223   0.00000   0.00000   0.00000   0.00000   1.90223
   A109       1.90527   0.00001  -0.00001   0.00003   0.00002   1.90529
   A110       1.97737   0.00000   0.00000  -0.00001  -0.00001   1.97737
   A111       1.87420   0.00000   0.00000  -0.00001  -0.00001   1.87420
   A112       1.89473   0.00000   0.00000  -0.00001   0.00000   1.89472
   A113       1.90727   0.00000   0.00001  -0.00001   0.00000   1.90727
   A114       1.81912   0.00001   0.00019  -0.00029  -0.00010   1.81902
   A115       1.73908  -0.00001   0.00025  -0.00052  -0.00028   1.73880
   A116       1.61606   0.00002   0.00022  -0.00016   0.00006   1.61611
   A117       1.64800  -0.00004  -0.00040  -0.00054  -0.00094   1.64706
   A118       1.49406   0.00001  -0.00012   0.00011  -0.00002   1.49404
   A119       1.40971   0.00002  -0.00039   0.00044   0.00005   1.40976
   A120       1.50841  -0.00002   0.00000  -0.00005  -0.00005   1.50836
   A121       1.64514  -0.00001  -0.00003   0.00009   0.00006   1.64521
   A122       1.31889  -0.00002  -0.00004   0.00037   0.00033   1.31922
   A123       1.58682   0.00003   0.00017   0.00025   0.00042   1.58724
   A124       1.43325  -0.00001  -0.00030   0.00024  -0.00006   1.43319
   A125       1.59618   0.00003   0.00046   0.00049   0.00096   1.59714
   A126       1.83627   0.00001  -0.00001   0.00001   0.00000   1.83627
   A127       1.93265  -0.00001   0.00002  -0.00006  -0.00004   1.93260
   A128       1.92308  -0.00001  -0.00001  -0.00001  -0.00003   1.92305
   A129       1.87746  -0.00001  -0.00004  -0.00003  -0.00007   1.87739
   A130       1.90408   0.00000  -0.00001   0.00001   0.00000   1.90408
   A131       1.98364   0.00003   0.00005   0.00007   0.00012   1.98376
   A132       1.92078   0.00000  -0.00003  -0.00006  -0.00009   1.92070
   A133       1.92177   0.00001   0.00001   0.00002   0.00003   1.92180
   A134       2.04309  -0.00003   0.00007  -0.00003   0.00003   2.04313
   A135       1.85779  -0.00001   0.00006  -0.00003   0.00003   1.85782
   A136       1.85087   0.00002  -0.00009   0.00007  -0.00002   1.85085
   A137       1.85953   0.00001  -0.00001   0.00003   0.00002   1.85955
   A138       2.38651   0.00000  -0.00054  -0.00021  -0.00075   2.38577
   A139       2.08690   0.00003  -0.00004   0.00009   0.00005   2.08695
   A140       2.07912  -0.00002  -0.00003  -0.00001  -0.00004   2.07908
   A141       2.11680  -0.00002   0.00007  -0.00008  -0.00002   2.11678
   A142       2.09814   0.00000  -0.00005   0.00006   0.00001   2.09815
   A143       2.09219   0.00001   0.00017  -0.00012   0.00005   2.09224
   A144       2.07851  -0.00001  -0.00006   0.00002  -0.00004   2.07847
   A145       1.93086   0.00001   0.00001   0.00002   0.00004   1.93089
   A146       1.93535   0.00000  -0.00002  -0.00002  -0.00004   1.93531
   A147       1.94972   0.00000  -0.00001   0.00003   0.00002   1.94974
   A148       1.88025   0.00000   0.00000  -0.00002  -0.00001   1.88023
   A149       1.88157   0.00000   0.00003  -0.00001   0.00002   1.88159
   A150       1.88355   0.00000  -0.00002   0.00000  -0.00002   1.88353
   A151       3.01210   0.00002   0.00015   0.00058   0.00073   3.01283
   A152       3.22883   0.00003  -0.00020   0.00015  -0.00005   3.22878
   A153       3.55820   0.00000   0.00044  -0.00081  -0.00037   3.55783
   A154       3.26405  -0.00002  -0.00017  -0.00071  -0.00088   3.26317
   A155       3.13808   0.00002   0.00000   0.00018   0.00017   3.13825
   A156       3.24144  -0.00001   0.00008  -0.00008   0.00000   3.24144
   A157       3.15706   0.00000  -0.00004   0.00009   0.00005   3.15711
   A158       3.25425   0.00001   0.00015   0.00015   0.00030   3.25455
    D1        1.06764   0.00000  -0.00002  -0.00013  -0.00015   1.06749
    D2       -3.09403   0.00000  -0.00003  -0.00009  -0.00012  -3.09415
    D3       -1.04553   0.00000  -0.00004  -0.00009  -0.00013  -1.04565
    D4       -1.03990   0.00000  -0.00003  -0.00012  -0.00016  -1.04006
    D5        1.08161   0.00000  -0.00004  -0.00009  -0.00013   1.08149
    D6        3.13012   0.00000  -0.00005  -0.00008  -0.00014   3.12998
    D7       -3.12866   0.00000  -0.00002  -0.00014  -0.00016  -3.12882
    D8       -1.00715   0.00000  -0.00003  -0.00010  -0.00013  -1.00728
    D9        1.04136   0.00000  -0.00004  -0.00010  -0.00014   1.04122
   D10       -1.19357   0.00000  -0.00007  -0.00023  -0.00031  -1.19388
   D11        0.94990   0.00000  -0.00002  -0.00018  -0.00020   0.94971
   D12        3.00477   0.00000  -0.00003  -0.00019  -0.00022   3.00455
   D13        2.96104   0.00000  -0.00008  -0.00026  -0.00034   2.96070
   D14       -1.17867   0.00000  -0.00002  -0.00020  -0.00022  -1.17890
   D15        0.87619   0.00000  -0.00003  -0.00022  -0.00025   0.87595
   D16        0.92606   0.00000  -0.00005  -0.00025  -0.00030   0.92575
   D17        3.06953   0.00000   0.00000  -0.00019  -0.00019   3.06934
   D18       -1.15879   0.00000   0.00000  -0.00021  -0.00022  -1.15900
   D19       -0.47711   0.00000  -0.00033   0.00052   0.00019  -0.47692
   D20        2.68159   0.00000  -0.00029   0.00045   0.00016   2.68175
   D21       -2.64866   0.00000  -0.00037   0.00046   0.00010  -2.64856
   D22        0.51004   0.00000  -0.00033   0.00039   0.00006   0.51010
   D23        1.63585  -0.00001  -0.00041   0.00049   0.00008   1.63593
   D24       -1.48864  -0.00001  -0.00037   0.00042   0.00004  -1.48859
   D25       -3.07166   0.00000   0.00005   0.00014   0.00019  -3.07147
   D26        0.05157   0.00000   0.00000   0.00022   0.00022   0.05180
   D27        3.13950   0.00001  -0.00010  -0.00001  -0.00011   3.13939
   D28        0.01494   0.00001  -0.00007  -0.00008  -0.00014   0.01479
   D29       -0.21024   0.00000   0.00014  -0.00026  -0.00012  -0.21036
   D30       -0.17453   0.00000   0.00013  -0.00020  -0.00007  -0.17460
   D31        2.02782   0.00000   0.00000  -0.00008  -0.00008   2.02774
   D32       -1.03802   0.00000  -0.00005   0.00002  -0.00003  -1.03805
   D33        1.08310   0.00000  -0.00005  -0.00003  -0.00008   1.08302
   D34        3.10973   0.00000  -0.00005  -0.00002  -0.00007   3.10966
   D35       -3.12922   0.00000  -0.00003   0.00002  -0.00001  -3.12923
   D36       -1.00811   0.00000  -0.00003  -0.00003  -0.00006  -1.00817
   D37        1.01852   0.00000  -0.00003  -0.00002  -0.00005   1.01847
   D38        1.06903   0.00000  -0.00004   0.00001  -0.00002   1.06900
   D39       -3.09305   0.00000  -0.00004  -0.00003  -0.00008  -3.09312
   D40       -1.06641   0.00000  -0.00004  -0.00002  -0.00006  -1.06648
   D41       -0.11269   0.00000   0.00005   0.00015   0.00021  -0.11248
   D42        3.00826   0.00000   0.00001   0.00001   0.00002   3.00828
   D43       -2.23153   0.00000   0.00006   0.00020   0.00026  -2.23127
   D44        0.88941   0.00000   0.00002   0.00006   0.00008   0.88949
   D45        2.01856   0.00000   0.00006   0.00017   0.00023   2.01879
   D46       -1.14368   0.00000   0.00002   0.00003   0.00004  -1.14363
   D47        3.11819  -0.00001  -0.00006  -0.00014  -0.00020   3.11798
   D48        0.00458  -0.00001  -0.00004  -0.00025  -0.00029   0.00429
   D49       -0.00549   0.00000  -0.00003  -0.00002  -0.00004  -0.00553
   D50       -3.11909   0.00000  -0.00001  -0.00013  -0.00014  -3.11923
   D51       -3.11885   0.00001  -0.00003   0.00029   0.00026  -3.11858
   D52        0.00233   0.00000  -0.00006   0.00015   0.00009   0.00242
   D53        0.00694   0.00000  -0.00006   0.00018   0.00012   0.00706
   D54        3.12811   0.00000  -0.00009   0.00004  -0.00005   3.12806
   D55        0.00207   0.00000   0.00010  -0.00016  -0.00005   0.00201
   D56       -2.94266   0.00001  -0.00017   0.00029   0.00012  -2.94254
   D57        3.11852   0.00000   0.00009  -0.00006   0.00003   3.11856
   D58        0.17380   0.00001  -0.00019   0.00039   0.00020   0.17400
   D59       -0.00597   0.00000   0.00013  -0.00029  -0.00016  -0.00613
   D60        3.11119   0.00000   0.00011  -0.00007   0.00004   3.11123
   D61       -3.12708   0.00000   0.00016  -0.00015   0.00001  -3.12707
   D62       -0.00991   0.00000   0.00014   0.00007   0.00021  -0.00971
   D63        0.00242   0.00000  -0.00014   0.00027   0.00013   0.00255
   D64        2.92861   0.00000   0.00021  -0.00018   0.00003   2.92864
   D65       -3.11460   0.00000  -0.00012   0.00005  -0.00007  -3.11467
   D66       -0.18841   0.00000   0.00023  -0.00040  -0.00017  -0.18858
   D67       -1.96091   0.00001   0.00065  -0.00041   0.00024  -1.96067
   D68        1.16522   0.00001   0.00069  -0.00050   0.00019   1.16540
   D69        2.81922  -0.00001   0.00071  -0.00047   0.00024   2.81947
   D70       -0.43503  -0.00002   0.00056  -0.00062  -0.00006  -0.43508
   D71        1.42518   0.00001   0.00027   0.00012   0.00039   1.42557
   D72       -1.73188   0.00001   0.00031   0.00003   0.00034  -1.73154
   D73       -0.07788  -0.00001   0.00034   0.00006   0.00040  -0.07748
   D74        2.95106  -0.00002   0.00019  -0.00009   0.00010   2.95116
   D75       -1.06120   0.00000  -0.00001  -0.00001  -0.00003  -1.06123
   D76        3.09483   0.00000  -0.00004  -0.00004  -0.00008   3.09475
   D77        1.07202   0.00000  -0.00003  -0.00005  -0.00008   1.07194
   D78        1.04773   0.00000  -0.00001  -0.00003  -0.00004   1.04769
   D79       -1.07943   0.00000  -0.00004  -0.00005  -0.00009  -1.07952
   D80       -3.10224   0.00000  -0.00003  -0.00006  -0.00009  -3.10233
   D81        3.13694   0.00000   0.00002  -0.00001   0.00001   3.13695
   D82        1.00978   0.00000  -0.00001  -0.00004  -0.00005   1.00974
   D83       -1.01303   0.00000   0.00001  -0.00005  -0.00004  -1.01307
   D84        0.09676   0.00000   0.00184   0.00008   0.00192   0.09868
   D85       -3.04014   0.00000   0.00159   0.00003   0.00161  -3.03852
   D86        2.22119   0.00001   0.00188   0.00010   0.00199   2.22318
   D87       -0.91571   0.00001   0.00164   0.00005   0.00168  -0.91402
   D88       -2.03183   0.00001   0.00186   0.00011   0.00198  -2.02985
   D89        1.11446   0.00000   0.00161   0.00006   0.00167   1.11613
   D90       -3.13575   0.00000  -0.00019  -0.00010  -0.00029  -3.13604
   D91       -0.00886   0.00000  -0.00023  -0.00008  -0.00031  -0.00917
   D92        0.00176   0.00000   0.00003  -0.00005  -0.00003   0.00174
   D93        3.12866   0.00000  -0.00001  -0.00003  -0.00005   3.12861
   D94        3.13474   0.00000   0.00017   0.00015   0.00032   3.13506
   D95        0.01221   0.00000   0.00023   0.00008   0.00031   0.01252
   D96       -0.00328   0.00000  -0.00002   0.00011   0.00009  -0.00319
   D97       -3.12581   0.00000   0.00004   0.00004   0.00008  -3.12573
   D98        0.00042   0.00000  -0.00003  -0.00002  -0.00005   0.00037
   D99        3.06474   0.00000   0.00044   0.00032   0.00076   3.06549
   D100      -3.12777   0.00000   0.00001  -0.00004  -0.00003  -3.12781
   D101      -0.06345   0.00000   0.00048   0.00030   0.00077  -0.06268
   D102       0.00372   0.00000   0.00000  -0.00013  -0.00013   0.00359
   D103      -3.11337   0.00000  -0.00001  -0.00010  -0.00011  -3.11349
   D104       3.12620   0.00000  -0.00006  -0.00006  -0.00012   3.12609
   D105       0.00912   0.00000  -0.00007  -0.00003  -0.00010   0.00901
   D106      -0.00253   0.00000   0.00002   0.00009   0.00011  -0.00242
   D107      -3.05999   0.00000  -0.00050  -0.00027  -0.00077  -3.06076
   D108       3.11466   0.00000   0.00003   0.00006   0.00009   3.11475
   D109       0.05719   0.00000  -0.00049  -0.00030  -0.00079   0.05641
   D110       0.32214  -0.00002  -0.00038  -0.00046  -0.00084   0.32130
   D111       1.92026   0.00000  -0.00019  -0.00058  -0.00077   1.91948
   D112      -2.91930  -0.00001  -0.00046  -0.00038  -0.00084  -2.92014
   D113      -1.31258   0.00002   0.00004   0.00010   0.00014  -1.31244
   D114      -2.91568  -0.00002   0.00021  -0.00004   0.00017  -2.91551
   D115      -1.31756   0.00001   0.00039  -0.00017   0.00023  -1.31733
   D116       0.12606  -0.00001   0.00013   0.00004   0.00017   0.12623
   D117       1.73278   0.00002   0.00063   0.00052   0.00114   1.73393
   D118       0.17696  -0.00001  -0.00016   0.00001  -0.00015   0.17681
   D119      -2.09977   0.00000   0.00014   0.00021   0.00035  -2.09942
   D120       0.02780   0.00001   0.00056   0.00029   0.00085   0.02864
   D121      -1.60171  -0.00001   0.00031   0.00049   0.00080  -1.60091
   D122      -3.01065   0.00001   0.00063   0.00022   0.00084  -3.00981
   D123       1.67964  -0.00002   0.00019  -0.00023  -0.00004   1.67960
   D124      -2.09330   0.00001   0.00075   0.00021   0.00095  -2.09235
   D125       2.56038  -0.00001   0.00050   0.00040   0.00090   2.56129
   D126       1.15144   0.00000   0.00081   0.00013   0.00095   1.15238
   D127      -0.44145  -0.00003   0.00038  -0.00032   0.00006  -0.44139
   D128       0.87207   0.00000   0.00009  -0.00044  -0.00035   0.87172
   D129      -2.28720   0.00001   0.00010  -0.00032  -0.00022  -2.28741
   D130       0.10202   0.00001  -0.00010   0.00020   0.00010   0.10212
   D131      -3.09642   0.00001   0.00012   0.00000   0.00013  -3.09630
   D132      -3.02251   0.00000  -0.00011   0.00009  -0.00003  -3.02254
   D133       0.06222   0.00000   0.00011  -0.00011   0.00000   0.06223
   D134      -1.11968   0.00000   0.00008  -0.00006   0.00002  -1.11966
   D135       0.92247   0.00000   0.00008  -0.00005   0.00002   0.92250
   D136       3.05209   0.00000   0.00008  -0.00005   0.00003   3.05212
   D137       2.00510   0.00000   0.00009   0.00005   0.00015   2.00525
   D138      -2.23593   0.00000   0.00009   0.00006   0.00015  -2.23578
   D139      -0.10631   0.00000   0.00009   0.00007   0.00016  -0.10615
   D140       3.05449   0.00001  -0.00007   0.00035   0.00028   3.05477
   D141       1.23795   0.00000  -0.00024   0.00063   0.00038   1.23833
   D142      -1.48555   0.00000   0.00019  -0.00018   0.00001  -1.48554
   D143      -0.18050  -0.00001   0.00012   0.00021   0.00033  -0.18017
   D144      -0.08642   0.00001   0.00017   0.00020   0.00037  -0.08605
   D145      -1.58017   0.00001   0.00040   0.00058   0.00097  -1.57920
   D146       0.43703   0.00000   0.00039   0.00061   0.00099   0.43802
   D147       2.51896   0.00001   0.00036   0.00063   0.00099   2.51995
   D148       1.61829   0.00001   0.00017   0.00077   0.00094   1.61923
   D149      -2.64770   0.00000   0.00016   0.00080   0.00096  -2.64673
   D150      -0.56576   0.00001   0.00013   0.00083   0.00096  -0.56480
   D151       0.70736   0.00000  -0.00062   0.00044  -0.00018   0.70717
   D152      -2.50232   0.00000  -0.00054   0.00052  -0.00001  -2.50234
   D153      -1.36647   0.00000  -0.00062   0.00038  -0.00024  -1.36670
   D154       1.70704   0.00000  -0.00054   0.00047  -0.00007   1.70697
   D155       2.86867   0.00000  -0.00058   0.00038  -0.00020   2.86847
   D156      -0.34101   0.00000  -0.00050   0.00047  -0.00003  -0.34104
   D157       0.86361   0.00001   0.00067  -0.00013   0.00054   0.86416
   D158      -2.20458   0.00001   0.00059  -0.00023   0.00036  -2.20422
   D159       0.00360   0.00000   0.00015   0.00003   0.00018   0.00379
   D160      -2.93830   0.00001  -0.00018   0.00006  -0.00012  -2.93843
   D161       3.07531   0.00000   0.00023   0.00013   0.00036   3.07567
   D162       0.13340   0.00001  -0.00010   0.00015   0.00005   0.13346
   D163      -2.63996   0.00000  -0.00042   0.00014  -0.00028  -2.64024
   D164       0.55899   0.00000  -0.00039   0.00012  -0.00027   0.55872
   D165      -1.12511   0.00001  -0.00045   0.00016  -0.00030  -1.12540
   D166       2.13980   0.00002  -0.00034   0.00026  -0.00007   2.13972
   D167      -2.91959   0.00000   0.00001  -0.00026  -0.00025  -2.91984
   D168      -0.84883   0.00000   0.00000  -0.00029  -0.00028  -0.84912
   D169       1.26805   0.00001   0.00007  -0.00024  -0.00017   1.26788
   D170       0.42003   0.00000  -0.00032  -0.00023  -0.00056   0.41947
   D171       2.49079   0.00000  -0.00033  -0.00026  -0.00059   2.49020
   D172      -1.67551   0.00001  -0.00026  -0.00021  -0.00047  -1.67599
   D173       3.13633  -0.00001   0.00032  -0.00011   0.00021   3.13654
   D174      -1.33146   0.00001   0.00053  -0.00038   0.00015  -1.33131
   D175       1.39546   0.00000   0.00007   0.00041   0.00048   1.39594
   D176       0.07627   0.00002   0.00010   0.00003   0.00013   0.07640
   D177       1.08526   0.00000  -0.00024  -0.00035  -0.00059   1.08467
   D178       3.12792   0.00000  -0.00018  -0.00041  -0.00059   3.12732
   D179      -1.02877   0.00000  -0.00014  -0.00038  -0.00052  -1.02929
   D180      -0.91251   0.00000  -0.00021  -0.00032  -0.00053  -0.91305
   D181       1.13015   0.00000  -0.00015  -0.00038  -0.00054   1.12961
   D182      -3.02654   0.00000  -0.00011  -0.00035  -0.00047  -3.02701
   D183      -3.02237   0.00000  -0.00020  -0.00036  -0.00056  -3.02293
   D184      -0.97971  -0.00001  -0.00014  -0.00042  -0.00056  -0.98028
   D185       1.14679  -0.00001  -0.00010  -0.00039  -0.00049   1.14630
   D186      -3.05918   0.00000  -0.00047   0.00014  -0.00032  -3.05950
   D187      -0.97404   0.00000  -0.00046   0.00012  -0.00035  -0.97439
   D188       1.12777   0.00000  -0.00051   0.00013  -0.00039   1.12739
   D189      -1.05154   0.00000  -0.00049   0.00016  -0.00034  -1.05187
   D190       1.03359   0.00000  -0.00049   0.00013  -0.00036   1.03324
   D191       3.13541   0.00000  -0.00054   0.00014  -0.00040   3.13501
   D192       1.04332   0.00000  -0.00052   0.00018  -0.00034   1.04297
   D193       3.12845   0.00000  -0.00052   0.00015  -0.00037   3.12808
   D194      -1.05292   0.00000  -0.00056   0.00016  -0.00041  -1.05333
   D195      -2.63981   0.00000  -0.00032   0.00025  -0.00006  -2.63988
   D196       0.53031   0.00000  -0.00023   0.00023   0.00000   0.53030
   D197       1.49310   0.00001  -0.00025   0.00029   0.00004   1.49314
   D198      -1.61997   0.00000  -0.00016   0.00027   0.00010  -1.61987
   D199      -0.48126   0.00000  -0.00027   0.00028   0.00001  -0.48125
   D200       2.68885   0.00000  -0.00018   0.00025   0.00007   2.68893
   D201      -3.03323   0.00001  -0.00036   0.00008  -0.00028  -3.03351
   D202       0.07920   0.00001  -0.00044   0.00011  -0.00034   0.07887
   D203       0.01669   0.00001   0.00005   0.00029   0.00035   0.01703
   D204       2.97546   0.00001   0.00042   0.00004   0.00046   2.97592
   D205      -3.09587   0.00000   0.00014   0.00027   0.00040  -3.09547
   D206      -0.13710   0.00000   0.00051   0.00001   0.00052  -0.13658
         Item               Value     Threshold  Converged?
 Maximum Force            0.000054     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.007985     0.001800     NO 
 RMS     Displacement     0.001719     0.001200     NO 
 Predicted change in Energy=-2.205271D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.623516   -1.234833    0.937698
      2          6           0        6.129933   -0.057805    0.077246
      3          6           0        5.179797    1.157438    0.094285
      4          6           0        3.851709    0.901260   -0.615327
      5          8           0        3.729143    0.063842   -1.554245
      6          8           0        2.819886    1.651505   -0.179151
      7          6           0        2.516089   -4.912402   -1.620131
      8          6           0        1.254876   -4.911123   -2.509763
      9          6           0        0.386856   -3.702970   -2.280117
     10          6           0        0.450029   -2.673421   -1.355284
     11          7           0       -0.730562   -3.400400   -3.079111
     12          6           0       -1.290315   -2.227810   -2.635995
     13          7           0       -0.594961   -1.765035   -1.588635
     14          6           0       -4.500736   -3.432732    2.499409
     15          6           0       -4.839974   -1.943508    2.718979
     16          6           0       -3.923232   -1.017349    1.964654
     17          6           0       -2.911636   -1.245625    1.044538
     18          7           0       -3.965609    0.379969    2.107552
     19          6           0       -3.005088    0.939602    1.297842
     20          7           0       -2.351775   -0.024519    0.639704
     21          1           0        4.657488   -1.598140    0.563706
     22          1           0        5.503496   -0.934410    1.989536
     23          1           0        6.330461   -2.074006    0.911212
     24          1           0        7.119207    0.260643    0.435841
     25          1           0        6.249708   -0.393479   -0.960013
     26          1           0        4.968734    1.487216    1.119604
     27          1           0        5.656214    2.008524   -0.416766
     28          1           0        3.132010   -4.025245   -1.807824
     29          1           0        3.123891   -5.799982   -1.827858
     30          1           0        2.250809   -4.929131   -0.555749
     31          1           0        1.559940   -4.944552   -3.566526
     32          1           0        0.675101   -5.827820   -2.322636
     33          1           0        1.164244   -2.502044   -0.567934
     34          1           0       -1.055517   -3.949497   -3.864890
     35          1           0       -2.144395   -1.744493   -3.081439
     36          1           0       -4.590632   -3.709282    1.441673
     37          1           0       -3.479870   -3.659540    2.829456
     38          1           0       -5.189262   -4.065621    3.069997
     39          1           0       -4.785913   -1.715895    3.794300
     40          1           0       -5.881992   -1.761361    2.415203
     41          1           0       -2.545707   -2.183511    0.662005
     42          1           0       -4.589827    0.888867    2.720554
     43          1           0       -2.792053    1.993061    1.221390
     44          8           0        0.909883    0.983160   -1.515008
     45          1           0        1.385640    0.435929   -2.175929
     46          1           0        1.837036    1.375384   -0.797999
     47          6           0       -2.793254    1.964791   -2.326136
     48          8           0       -2.124249    0.899541   -2.155044
     49          7           0       -2.218571    3.200942   -2.262713
     50          6           0       -0.776260    3.410318   -2.118406
     51          6           0       -0.291304    3.505482   -0.665375
     52          8           0       -0.764301    2.734439    0.235642
     53          7           0        0.707736    4.386991   -0.437552
     54          1           0       -0.241626    2.534019   -2.512269
     55          1           0       -0.488917    4.298361   -2.692276
     56          1           0       -2.814239    4.013796   -2.368607
     57          1           0        1.064047    4.920850   -1.222690
     58          6           0        1.471981    4.445929    0.823846
     59          1           0        2.052586    5.372588    0.840207
     60          1           0        0.780229    4.451173    1.672370
     61          1           0        2.146543    3.583377    0.885960
     62          6           0       -4.276911    1.908034   -2.634916
     63          1           0       -4.421005    1.416575   -3.604209
     64          1           0       -4.778035    1.294417   -1.879372
     65          1           0       -4.749680    2.894727   -2.670834
     66         30           0       -0.680640    0.112703   -0.659309
     67          6           0        1.886104   -0.361573    4.488851
     68          1           0        2.123798    0.702136    4.648556
     69          1           0        2.706093   -0.914745    4.965642
     70          6           0        1.904998   -0.706318    2.981599
     71          1           0        2.911305   -0.539833    2.569216
     72          1           0        1.681746   -1.769075    2.835355
     73          8           0        0.503181   -0.481841    1.018658
     74          6           0        0.948151    0.065798    2.081894
     75          7           0        0.613026    1.336266    2.412078
     76          1           0        1.006190    1.767944    3.236998
     77          1           0        0.090663    1.916157    1.746760
     78          6           0        0.558558   -0.721992    5.190417
     79          1           0        0.356605   -1.797840    5.106993
     80          1           0        0.599688   -0.471621    6.257536
     81          1           0       -0.292258   -0.185497    4.750102
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935059      0.0764209      0.0697044
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.3945976998 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118779.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000396   -0.000033   -0.000226 Ang=  -0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561219     A.U. after    7 cycles
            NFock=  7  Conv=0.92D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118779.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000008712    0.000000365    0.000002709
      3        6           0.000003253    0.000005114   -0.000010714
      4        6          -0.000015298   -0.000013491    0.000002504
      5        8           0.000006322    0.000015092   -0.000011745
      6        8           0.000037688    0.000005314    0.000024346
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000005208    0.000001405   -0.000006298
      9        6           0.000017909   -0.000005350   -0.000001492
     10        6          -0.000015830   -0.000011231    0.000006733
     11        7          -0.000014533    0.000007669    0.000007755
     12        6           0.000017321   -0.000004993   -0.000020403
     13        7          -0.000026719    0.000000083    0.000009434
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000003915    0.000002593   -0.000004817
     16        6          -0.000013068   -0.000015917    0.000003400
     17        6           0.000007803    0.000000548    0.000006054
     18        7          -0.000000945    0.000018012   -0.000004509
     19        6           0.000008759   -0.000006929   -0.000005257
     20        7          -0.000022262   -0.000001653    0.000003245
     21        1           0.000005871   -0.000002053    0.000001714
     22        1           0.000001593    0.000002457    0.000001819
     23        1           0.000003504    0.000000960    0.000002187
     24        1           0.000001704   -0.000001615    0.000000751
     25        1           0.000002339    0.000003036    0.000000470
     26        1           0.000002179   -0.000001069    0.000003962
     27        1          -0.000003696   -0.000002186    0.000004378
     28        1           0.000000475   -0.000002249   -0.000000136
     29        1          -0.000002588   -0.000001716   -0.000000558
     30        1          -0.000000288   -0.000000273    0.000000564
     31        1           0.000000465    0.000000130    0.000001462
     32        1          -0.000002029   -0.000001271    0.000003212
     33        1           0.000008119   -0.000000323   -0.000005725
     34        1           0.000000393    0.000000419    0.000000192
     35        1           0.000002025   -0.000002138    0.000002172
     36        1           0.000000170    0.000000212    0.000000358
     37        1          -0.000002044    0.000000227    0.000000049
     38        1          -0.000000164    0.000000362    0.000000831
     39        1           0.000003059    0.000001667    0.000001591
     40        1          -0.000000334   -0.000000889    0.000003736
     41        1          -0.000003828   -0.000000452    0.000000680
     42        1          -0.000000040    0.000000230   -0.000001838
     43        1          -0.000002869    0.000001367    0.000002399
     44        8          -0.000068537    0.000019248   -0.000017825
     45        1           0.000028406   -0.000011054    0.000019334
     46        1           0.000007588   -0.000001498   -0.000005137
     47        6           0.000000438   -0.000010530    0.000012077
     48        8          -0.000001649    0.000018620   -0.000004396
     49        7           0.000000531    0.000002734   -0.000009613
     50        6          -0.000013935   -0.000004985    0.000012101
     51        6           0.000044527   -0.000051527   -0.000003892
     52        8          -0.000028561    0.000027160    0.000019077
     53        7          -0.000007463    0.000038329   -0.000008783
     54        1           0.000005703    0.000003608   -0.000003772
     55        1           0.000000395    0.000003632   -0.000008849
     56        1          -0.000000416   -0.000000133    0.000005625
     57        1          -0.000008421   -0.000004366    0.000001928
     58        6           0.000003204   -0.000012340    0.000006365
     59        1          -0.000003000    0.000004224   -0.000006248
     60        1          -0.000001122    0.000001359    0.000005073
     61        1          -0.000006561    0.000003755   -0.000000537
     62        6          -0.000001727    0.000001941   -0.000002379
     63        1           0.000000652   -0.000000240    0.000000662
     64        1           0.000002489    0.000000379    0.000000509
     65        1           0.000000765   -0.000000196    0.000000249
     66       30           0.000033554   -0.000003692   -0.000035641
     67        6           0.000020857   -0.000018552   -0.000009851
     68        1           0.000000530    0.000019264    0.000001337
     69        1          -0.000002281   -0.000006707    0.000004015
     70        6           0.000011739    0.000037006    0.000010364
     71        1          -0.000018290   -0.000009934    0.000000482
     72        1          -0.000007339   -0.000011214    0.000007660
     73        8           0.000056245   -0.000013398    0.000032531
     74        6          -0.000043263   -0.000005316   -0.000028206
     75        7          -0.000006494   -0.000049043   -0.000013510
     76        1          -0.000000045    0.000005208   -0.000011555
     77        1           0.000013981    0.000030918    0.000019640
     78        6          -0.000014191    0.000022251    0.000000499
     79        1           0.000004031   -0.000016119    0.000001057
     80        1          -0.000001026   -0.000000924   -0.000010113
     81        1           0.000008027    0.000000709    0.000004918
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068537 RMS     0.000013313

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000038389 RMS     0.000007272
 Search for a local minimum.
 Step number  57 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57
 DE=  1.10D-06 DEPred=-2.21D-07 R=-5.00D+00
 Trust test=-5.00D+00 RLast= 9.22D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1  0
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00069   0.00096   0.00169   0.00182   0.00225
     Eigenvalues ---    0.00230   0.00231   0.00237   0.00249   0.00282
     Eigenvalues ---    0.00358   0.00377   0.00438   0.00454   0.00501
     Eigenvalues ---    0.00551   0.00585   0.00877   0.01011   0.01048
     Eigenvalues ---    0.01153   0.01248   0.01347   0.01390   0.01499
     Eigenvalues ---    0.01512   0.01711   0.01799   0.01804   0.01876
     Eigenvalues ---    0.01924   0.01985   0.02008   0.02145   0.02213
     Eigenvalues ---    0.02225   0.02259   0.02375   0.02562   0.02640
     Eigenvalues ---    0.02848   0.03141   0.03299   0.03432   0.03472
     Eigenvalues ---    0.03505   0.03585   0.03693   0.03817   0.03951
     Eigenvalues ---    0.04089   0.04152   0.04280   0.04375   0.04528
     Eigenvalues ---    0.04736   0.04818   0.05034   0.05188   0.05344
     Eigenvalues ---    0.05385   0.05400   0.05416   0.05419   0.05452
     Eigenvalues ---    0.05486   0.05499   0.05519   0.05532   0.05714
     Eigenvalues ---    0.06032   0.06312   0.06805   0.06897   0.06969
     Eigenvalues ---    0.07329   0.07495   0.07561   0.07729   0.08099
     Eigenvalues ---    0.08315   0.08373   0.08572   0.09153   0.09346
     Eigenvalues ---    0.09365   0.09421   0.09454   0.09649   0.09751
     Eigenvalues ---    0.09884   0.10184   0.10364   0.10813   0.11366
     Eigenvalues ---    0.12197   0.12500   0.12638   0.12899   0.12906
     Eigenvalues ---    0.13192   0.13278   0.13632   0.14440   0.14717
     Eigenvalues ---    0.15242   0.15781   0.15803   0.15886   0.15958
     Eigenvalues ---    0.15967   0.15981   0.15983   0.15993   0.15994
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16004   0.16006   0.16009   0.16018   0.16024
     Eigenvalues ---    0.16062   0.16068   0.16077   0.16120   0.16150
     Eigenvalues ---    0.16192   0.16235   0.16567   0.17191   0.18283
     Eigenvalues ---    0.20146   0.20830   0.21033   0.21421   0.21828
     Eigenvalues ---    0.22049   0.22152   0.22464   0.22623   0.22880
     Eigenvalues ---    0.22928   0.23030   0.23456   0.23559   0.23982
     Eigenvalues ---    0.24440   0.24767   0.24992   0.25130   0.26151
     Eigenvalues ---    0.27494   0.27910   0.28016   0.28120   0.28226
     Eigenvalues ---    0.28410   0.28633   0.29193   0.29627   0.29775
     Eigenvalues ---    0.30737   0.31669   0.31975   0.32231   0.33354
     Eigenvalues ---    0.33590   0.33634   0.33668   0.33675   0.33756
     Eigenvalues ---    0.33766   0.33783   0.33864   0.33987   0.33999
     Eigenvalues ---    0.34036   0.34041   0.34053   0.34073   0.34094
     Eigenvalues ---    0.34126   0.34128   0.34166   0.34173   0.34263
     Eigenvalues ---    0.34287   0.34304   0.34306   0.34362   0.34730
     Eigenvalues ---    0.35310   0.35517   0.36284   0.36304   0.36321
     Eigenvalues ---    0.36347   0.36877   0.37142   0.37174   0.37246
     Eigenvalues ---    0.37283   0.37362   0.37797   0.39285   0.39640
     Eigenvalues ---    0.40583   0.42468   0.42716   0.45164   0.45258
     Eigenvalues ---    0.45473   0.45584   0.45606   0.45623   0.47885
     Eigenvalues ---    0.48282   0.48721   0.49088   0.49207   0.49890
     Eigenvalues ---    0.51595   0.54912   0.55434   0.56134   0.56977
     Eigenvalues ---    0.71614   0.73000   0.74985   0.794431000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    57   56   55   54   53
 RFO step:  Lambda=-5.14754392D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55574   -0.62384   -0.02839   -0.03198    0.12848
 Iteration  1 RMS(Cart)=  0.00244491 RMS(Int)=  0.00000036
 Iteration  2 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000009
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00001   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00001   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559  -0.00001   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00001   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91669   0.00001   0.00000   0.00000   0.00001   2.91670
    R2        2.07446   0.00001   0.00002   0.00000   0.00002   2.07448
    R3        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
    R4        2.07413   0.00000   0.00000   0.00000  -0.00001   2.07412
    R5        2.91524   0.00000   0.00003   0.00000   0.00003   2.91527
    R6        2.07755   0.00000   0.00000   0.00000  -0.00001   2.07754
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88639   0.00000   0.00003   0.00000   0.00003   2.88642
    R9        2.07404   0.00000  -0.00001   0.00000  -0.00001   2.07403
   R10        2.08084   0.00000   0.00000   0.00000   0.00000   2.08084
   R11        2.38874  -0.00001   0.00001  -0.00006  -0.00005   2.38869
   R12        2.54782   0.00001  -0.00003   0.00006   0.00003   2.54785
   R13        4.63540   0.00000   0.00049   0.00263   0.00313   4.63853
   R14        2.25600  -0.00003   0.00010  -0.00043  -0.00033   2.25566
   R15        2.91662   0.00000  -0.00002   0.00001  -0.00001   2.91660
   R16        2.07150   0.00000   0.00000   0.00000   0.00000   2.07150
   R17        2.07041   0.00000   0.00001   0.00000   0.00001   2.07042
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84454   0.00000  -0.00002   0.00000  -0.00002   2.84452
   R20        2.07950   0.00000   0.00000   0.00000   0.00001   2.07950
   R21        2.07998   0.00000   0.00000   0.00000   0.00000   2.07998
   R22        2.61799   0.00000  -0.00001   0.00000  -0.00001   2.61797
   R23        2.65812   0.00000  -0.00001   0.00000  -0.00001   2.65811
   R24        2.65345   0.00000  -0.00001  -0.00001  -0.00002   2.65343
   R25        2.03476   0.00000  -0.00001   0.00000  -0.00001   2.03475
   R26        2.59426   0.00000   0.00000   0.00002   0.00002   2.59428
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53156   0.00000   0.00001   0.00000   0.00001   2.53157
   R29        2.03658   0.00000   0.00000   0.00000   0.00000   2.03659
   R30        3.96252   0.00001   0.00008   0.00024   0.00032   3.96284
   R31        2.91599   0.00000   0.00002   0.00001   0.00002   2.91601
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07228   0.00000   0.00000   0.00000   0.00000   2.07229
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84540   0.00000   0.00001   0.00001   0.00002   2.84541
   R36        2.07960   0.00000   0.00000   0.00000  -0.00001   2.07959
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61988   0.00000  -0.00001   0.00001   0.00000   2.61988
   R39        2.65553   0.00002   0.00002   0.00002   0.00004   2.65557
   R40        2.65130   0.00000  -0.00002   0.00000  -0.00002   2.65129
   R41        2.03518   0.00000   0.00001   0.00000   0.00000   2.03518
   R42        2.59892  -0.00001   0.00001   0.00000   0.00001   2.59893
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52792   0.00000   0.00001  -0.00002  -0.00001   2.52791
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00825  -0.00002   0.00001  -0.00008  -0.00008   4.00817
   R47        1.85407   0.00000   0.00000  -0.00003  -0.00003   1.85404
   R48        2.33559  -0.00003  -0.00004   0.00037   0.00033   2.33592
   R49        3.78874   0.00002   0.00017   0.00010   0.00028   3.78901
   R50        2.39898  -0.00001  -0.00002  -0.00002  -0.00004   2.39894
   R51        2.57887   0.00000   0.00003   0.00001   0.00003   2.57891
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20027   0.00001   0.00015   0.00019   0.00034   4.20061
   R54        2.76761   0.00000   0.00000   0.00002   0.00002   2.76763
   R55        1.91485   0.00000   0.00000   0.00000  -0.00001   1.91484
   R56        2.90031  -0.00001   0.00000  -0.00002  -0.00002   2.90029
   R57        2.07772  -0.00001  -0.00002  -0.00001  -0.00002   2.07770
   R58        2.07053   0.00000   0.00000   0.00000   0.00000   2.07053
   R59        2.41269  -0.00002  -0.00001   0.00002   0.00001   2.41270
   R60        2.55431   0.00004   0.00002   0.00001   0.00003   2.55433
   R61        5.23745   0.00000  -0.00106  -0.00346  -0.00453   5.23293
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78930   0.00000  -0.00001   0.00000  -0.00001   2.78928
   R64        2.06670   0.00001   0.00001   0.00000   0.00002   2.06671
   R65        2.06883   0.00000   0.00000   0.00000   0.00000   2.06883
   R66        2.07258   0.00000   0.00000   0.00000   0.00000   2.07258
   R67        2.07166   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03999  -0.00001  -0.00020   0.00011  -0.00008   4.03991
   R71        2.08169   0.00002   0.00005   0.00001   0.00006   2.08175
   R72        2.07501   0.00000   0.00002   0.00000   0.00002   2.07503
   R73        2.92207   0.00001   0.00003   0.00003   0.00006   2.92213
   R74        2.91807   0.00000   0.00000  -0.00001  -0.00001   2.91805
   R75        2.07907   0.00001   0.00002   0.00001   0.00003   2.07910
   R76        2.07068   0.00001   0.00001   0.00001   0.00002   2.07069
   R77        2.87908  -0.00002  -0.00002  -0.00004  -0.00005   2.87903
   R78        2.41144   0.00003   0.00001   0.00000   0.00001   2.41145
   R79        2.56016  -0.00001   0.00000   0.00001   0.00001   2.56017
   R80        1.90985   0.00001   0.00002   0.00001   0.00003   1.90988
   R81        1.93804   0.00004   0.00005   0.00001   0.00006   1.93810
   R82        2.07457   0.00002   0.00004   0.00001   0.00005   2.07462
   R83        2.07278   0.00001   0.00003   0.00001   0.00004   2.07282
   R84        2.07491   0.00001   0.00002   0.00000   0.00002   2.07493
    A1        1.92964   0.00000  -0.00001   0.00000  -0.00001   1.92963
    A2        1.93955   0.00000   0.00000   0.00000  -0.00001   1.93954
    A3        1.93721   0.00000   0.00001   0.00000   0.00002   1.93723
    A4        1.89653   0.00000   0.00000   0.00000   0.00000   1.89653
    A5        1.88131   0.00000  -0.00002  -0.00001  -0.00002   1.88129
    A6        1.87762   0.00000   0.00001   0.00001   0.00002   1.87764
    A7        1.97414   0.00000   0.00002   0.00003   0.00004   1.97418
    A8        1.91166   0.00000  -0.00001  -0.00002  -0.00002   1.91163
    A9        1.90675   0.00000   0.00001   0.00000   0.00002   1.90676
   A10        1.89909   0.00000   0.00002  -0.00001   0.00000   1.89909
   A11        1.89526   0.00000  -0.00005   0.00000  -0.00005   1.89521
   A12        1.87429   0.00000   0.00001   0.00000   0.00000   1.87429
   A13        1.98043   0.00000  -0.00001   0.00002   0.00001   1.98044
   A14        1.94492   0.00000   0.00003   0.00002   0.00004   1.94496
   A15        1.91480   0.00000  -0.00007   0.00000  -0.00007   1.91473
   A16        1.89357   0.00000   0.00003   0.00000   0.00003   1.89360
   A17        1.86524   0.00000  -0.00001  -0.00002  -0.00004   1.86521
   A18        1.85932   0.00000   0.00003  -0.00001   0.00002   1.85934
   A19        2.14183   0.00001  -0.00004   0.00005   0.00001   2.14184
   A20        2.00623   0.00001   0.00006  -0.00006   0.00000   2.00623
   A21        2.13499  -0.00001  -0.00002   0.00001  -0.00001   2.13498
   A22        1.75219   0.00001   0.00004  -0.00022  -0.00017   1.75201
   A23        1.91098   0.00000  -0.00004   0.00024   0.00019   1.91117
   A24        1.93882   0.00000  -0.00001   0.00001   0.00000   1.93882
   A25        1.92273   0.00000   0.00001   0.00001   0.00002   1.92275
   A26        1.94083   0.00000   0.00000  -0.00001   0.00000   1.94083
   A27        1.88753   0.00000  -0.00002   0.00001  -0.00001   1.88752
   A28        1.89054   0.00000   0.00001  -0.00001   0.00000   1.89055
   A29        1.88151   0.00000   0.00000  -0.00001   0.00000   1.88151
   A30        1.96486  -0.00001  -0.00007  -0.00004  -0.00011   1.96476
   A31        1.90390   0.00000   0.00000   0.00000   0.00000   1.90390
   A32        1.90895   0.00000   0.00003   0.00001   0.00004   1.90899
   A33        1.90790   0.00000  -0.00001   0.00001   0.00000   1.90790
   A34        1.91641   0.00001   0.00005   0.00003   0.00008   1.91649
   A35        1.85875   0.00000   0.00000  -0.00001  -0.00001   1.85875
   A36        2.30772  -0.00001  -0.00007  -0.00005  -0.00012   2.30760
   A37        2.14609   0.00001   0.00005   0.00005   0.00010   2.14620
   A38        1.82923   0.00000   0.00001   0.00000   0.00001   1.82924
   A39        1.91335   0.00000   0.00000   0.00001   0.00001   1.91335
   A40        2.26097   0.00001   0.00006  -0.00001   0.00006   2.26102
   A41        2.10854  -0.00001  -0.00006   0.00000  -0.00006   2.10848
   A42        1.90106   0.00000  -0.00001   0.00000  -0.00001   1.90105
   A43        2.18867   0.00000   0.00001   0.00000   0.00001   2.18868
   A44        2.19325   0.00000   0.00000   0.00000   0.00000   2.19325
   A45        1.91322   0.00000   0.00000   0.00000  -0.00001   1.91322
   A46        2.18068   0.00000  -0.00001   0.00000  -0.00001   2.18067
   A47        2.18900   0.00000   0.00001   0.00001   0.00001   2.18902
   A48        1.86789   0.00000   0.00000   0.00000   0.00000   1.86789
   A49        2.13658   0.00000   0.00008   0.00000   0.00008   2.13666
   A50        2.25833   0.00000  -0.00010  -0.00005  -0.00014   2.25819
   A51        1.94174   0.00000   0.00000  -0.00001  -0.00001   1.94173
   A52        1.94061   0.00000  -0.00001   0.00000  -0.00001   1.94061
   A53        1.92331   0.00000   0.00001   0.00001   0.00001   1.92332
   A54        1.89057   0.00000   0.00000   0.00000   0.00000   1.89057
   A55        1.88080   0.00000  -0.00001   0.00001  -0.00001   1.88079
   A56        1.88477   0.00000   0.00002   0.00000   0.00002   1.88478
   A57        1.96979   0.00000  -0.00001   0.00000   0.00000   1.96979
   A58        1.90483   0.00000   0.00002   0.00000   0.00002   1.90485
   A59        1.90562   0.00000  -0.00002  -0.00001  -0.00002   1.90559
   A60        1.90964   0.00000   0.00001   0.00002   0.00003   1.90966
   A61        1.91386   0.00000  -0.00001  -0.00001  -0.00002   1.91384
   A62        1.85666   0.00000   0.00000   0.00000   0.00000   1.85666
   A63        2.31238   0.00001   0.00002  -0.00001   0.00001   2.31239
   A64        2.14399  -0.00001  -0.00001   0.00000   0.00000   2.14399
   A65        1.82680   0.00000  -0.00001   0.00000  -0.00001   1.82680
   A66        1.91704   0.00000   0.00001   0.00000   0.00001   1.91705
   A67        2.24856   0.00000  -0.00001   0.00003   0.00002   2.24858
   A68        2.11750   0.00000  -0.00001  -0.00002  -0.00003   2.11747
   A69        1.90043   0.00000   0.00000  -0.00001  -0.00001   1.90041
   A70        2.18971   0.00000   0.00000   0.00000   0.00000   2.18971
   A71        2.19287   0.00000   0.00000   0.00001   0.00001   2.19289
   A72        1.91503   0.00000  -0.00001   0.00001   0.00001   1.91504
   A73        2.18671   0.00000   0.00001  -0.00002   0.00000   2.18670
   A74        2.18117  -0.00001  -0.00001   0.00001   0.00000   2.18117
   A75        1.86547   0.00000   0.00000   0.00000   0.00000   1.86548
   A76        2.15007   0.00000   0.00001  -0.00004  -0.00003   2.15004
   A77        2.26459   0.00000   0.00000   0.00005   0.00005   2.26464
   A78        1.77628   0.00002   0.00014   0.00034   0.00048   1.77675
   A79        2.01532  -0.00002  -0.00007  -0.00011  -0.00018   2.01515
   A80        2.07749   0.00000  -0.00018  -0.00010  -0.00028   2.07721
   A81        1.95751  -0.00003  -0.00023  -0.00076  -0.00099   1.95652
   A82        2.13164  -0.00001  -0.00001  -0.00007  -0.00008   2.13156
   A83        2.10785   0.00001   0.00003   0.00005   0.00008   2.10793
   A84        2.04357   0.00000  -0.00002   0.00002   0.00000   2.04357
   A85        2.38914   0.00001   0.00009  -0.00009   0.00000   2.38914
   A86        2.15172   0.00000  -0.00001  -0.00006  -0.00007   2.15165
   A87        2.06488   0.00000   0.00000   0.00003   0.00003   2.06492
   A88        2.06524   0.00000   0.00001   0.00002   0.00002   2.06526
   A89        1.99690   0.00000   0.00004   0.00000   0.00004   1.99694
   A90        1.90671   0.00000   0.00001   0.00002   0.00004   1.90675
   A91        1.89920   0.00000  -0.00002  -0.00001  -0.00003   1.89917
   A92        1.80793   0.00000   0.00002  -0.00002   0.00001   1.80794
   A93        1.94200  -0.00001  -0.00007  -0.00001  -0.00008   1.94193
   A94        1.90798   0.00000   0.00002   0.00001   0.00003   1.90800
   A95        2.11020   0.00001   0.00006  -0.00002   0.00005   2.11024
   A96        2.01922  -0.00002  -0.00003  -0.00001  -0.00003   2.01919
   A97        2.15163   0.00001  -0.00003   0.00002  -0.00001   2.15162
   A98        1.90944   0.00000   0.00026   0.00061   0.00087   1.91031
   A99        2.06294   0.00000   0.00000  -0.00001  -0.00001   2.06293
   A100       2.15648   0.00000   0.00000   0.00002   0.00002   2.15650
   A101       2.04732   0.00000  -0.00001  -0.00002  -0.00004   2.04729
   A102       1.89811   0.00001   0.00001   0.00000   0.00002   1.89812
   A103       1.91282  -0.00001   0.00000   0.00000   0.00001   1.91283
   A104       1.91288   0.00001   0.00002  -0.00003  -0.00001   1.91287
   A105       1.89631   0.00000  -0.00004  -0.00001  -0.00005   1.89626
   A106       1.91665  -0.00001  -0.00004   0.00002  -0.00002   1.91663
   A107       1.92677   0.00000   0.00004   0.00001   0.00005   1.92682
   A108       1.90223   0.00000  -0.00001   0.00001   0.00001   1.90224
   A109       1.90529   0.00000   0.00002   0.00000   0.00002   1.90531
   A110       1.97737   0.00000   0.00000   0.00000   0.00000   1.97736
   A111       1.87420   0.00000  -0.00001   0.00000  -0.00001   1.87419
   A112       1.89472   0.00000  -0.00001  -0.00001  -0.00001   1.89471
   A113       1.90727   0.00000   0.00000  -0.00001  -0.00001   1.90726
   A114       1.81902   0.00000   0.00002  -0.00024  -0.00022   1.81880
   A115       1.73880  -0.00001  -0.00023  -0.00045  -0.00068   1.73813
   A116       1.61611   0.00001   0.00011  -0.00018  -0.00007   1.61605
   A117       1.64706  -0.00001  -0.00038  -0.00032  -0.00069   1.64637
   A118       1.49404   0.00001   0.00004   0.00003   0.00007   1.49411
   A119       1.40976   0.00002   0.00016   0.00043   0.00059   1.41034
   A120       1.50836  -0.00001  -0.00007  -0.00001  -0.00008   1.50828
   A121       1.64521  -0.00001  -0.00006   0.00007   0.00000   1.64521
   A122       1.31922  -0.00002   0.00005   0.00025   0.00030   1.31952
   A123       1.58724   0.00002   0.00023   0.00020   0.00044   1.58768
   A124       1.43319   0.00000   0.00001   0.00026   0.00027   1.43346
   A125       1.59714   0.00001   0.00028   0.00027   0.00055   1.59769
   A126       1.83627   0.00001   0.00003   0.00002   0.00005   1.83632
   A127       1.93260  -0.00001  -0.00007  -0.00002  -0.00009   1.93252
   A128       1.92305   0.00000  -0.00003  -0.00001  -0.00004   1.92302
   A129       1.87739  -0.00001  -0.00005   0.00000  -0.00005   1.87734
   A130       1.90408   0.00000   0.00001   0.00000   0.00001   1.90408
   A131       1.98376   0.00002   0.00010   0.00001   0.00011   1.98388
   A132       1.92070   0.00000  -0.00008   0.00001  -0.00007   1.92063
   A133       1.92180   0.00001   0.00003   0.00001   0.00005   1.92185
   A134       2.04313  -0.00003  -0.00004  -0.00007  -0.00011   2.04302
   A135       1.85782  -0.00001  -0.00002  -0.00003  -0.00005   1.85777
   A136       1.85085   0.00002   0.00009   0.00007   0.00015   1.85100
   A137       1.85955   0.00001   0.00003   0.00001   0.00003   1.85958
   A138       2.38577   0.00001  -0.00009  -0.00017  -0.00026   2.38550
   A139       2.08695   0.00003   0.00009   0.00006   0.00014   2.08710
   A140       2.07908  -0.00002  -0.00002  -0.00002  -0.00004   2.07904
   A141       2.11678  -0.00001  -0.00007  -0.00003  -0.00010   2.11668
   A142       2.09815   0.00000   0.00004   0.00006   0.00010   2.09825
   A143       2.09224   0.00000   0.00000  -0.00010  -0.00010   2.09215
   A144       2.07847  -0.00001  -0.00006   0.00009   0.00003   2.07850
   A145       1.93089   0.00000   0.00004   0.00000   0.00003   1.93093
   A146       1.93531   0.00000  -0.00004   0.00000  -0.00003   1.93528
   A147       1.94974   0.00000   0.00001   0.00000   0.00001   1.94974
   A148       1.88023   0.00000  -0.00002   0.00000  -0.00003   1.88021
   A149       1.88159   0.00000   0.00001  -0.00001   0.00000   1.88159
   A150       1.88353   0.00000   0.00001   0.00001   0.00002   1.88355
   A151       3.01283   0.00001   0.00017   0.00033   0.00050   3.01333
   A152       3.22878   0.00002   0.00017   0.00019   0.00036   3.22915
   A153       3.55783   0.00000  -0.00021  -0.00069  -0.00090   3.55693
   A154       3.26317  -0.00001  -0.00027  -0.00049  -0.00076   3.26241
   A155       3.13825   0.00001   0.00011  -0.00016  -0.00004   3.13821
   A156       3.24144   0.00000  -0.00012  -0.00007  -0.00019   3.24125
   A157       3.15711   0.00000   0.00001  -0.00001   0.00000   3.15711
   A158       3.25455   0.00000   0.00010   0.00013   0.00022   3.25477
    D1        1.06749   0.00000  -0.00017   0.00000  -0.00017   1.06733
    D2       -3.09415   0.00000  -0.00014  -0.00001  -0.00015  -3.09430
    D3       -1.04565   0.00000  -0.00013  -0.00002  -0.00015  -1.04580
    D4       -1.04006   0.00000  -0.00016   0.00000  -0.00016  -1.04022
    D5        1.08149   0.00000  -0.00013  -0.00001  -0.00014   1.08135
    D6        3.12998   0.00000  -0.00012  -0.00002  -0.00014   3.12984
    D7       -3.12882   0.00000  -0.00018  -0.00001  -0.00019  -3.12901
    D8       -1.00728   0.00000  -0.00015  -0.00002  -0.00017  -1.00745
    D9        1.04122   0.00000  -0.00014  -0.00003  -0.00017   1.04105
   D10       -1.19388   0.00000  -0.00026  -0.00024  -0.00050  -1.19438
   D11        0.94971   0.00000  -0.00021  -0.00021  -0.00042   0.94929
   D12        3.00455   0.00000  -0.00019  -0.00022  -0.00041   3.00414
   D13        2.96070   0.00000  -0.00028  -0.00022  -0.00050   2.96020
   D14       -1.17890   0.00000  -0.00022  -0.00020  -0.00042  -1.17932
   D15        0.87595   0.00000  -0.00021  -0.00021  -0.00041   0.87553
   D16        0.92575   0.00000  -0.00027  -0.00021  -0.00048   0.92527
   D17        3.06934   0.00000  -0.00021  -0.00019  -0.00040   3.06894
   D18       -1.15900   0.00000  -0.00020  -0.00020  -0.00040  -1.15940
   D19       -0.47692   0.00000  -0.00021   0.00046   0.00025  -0.47667
   D20        2.68175   0.00000  -0.00023   0.00065   0.00043   2.68217
   D21       -2.64856   0.00000  -0.00026   0.00043   0.00017  -2.64840
   D22        0.51010   0.00000  -0.00028   0.00062   0.00034   0.51044
   D23        1.63593   0.00000  -0.00031   0.00046   0.00015   1.63607
   D24       -1.48859   0.00000  -0.00032   0.00065   0.00032  -1.48827
   D25       -3.07147   0.00000  -0.00014   0.00033   0.00019  -3.07129
   D26        0.05180   0.00000  -0.00013   0.00013   0.00000   0.05180
   D27        3.13939   0.00000   0.00014  -0.00033  -0.00019   3.13919
   D28        0.01479   0.00000   0.00013  -0.00015  -0.00002   0.01477
   D29       -0.21036   0.00000   0.00027  -0.00025   0.00002  -0.21034
   D30       -0.17460   0.00000   0.00012  -0.00026  -0.00015  -0.17475
   D31        2.02774  -0.00001   0.00010  -0.00012  -0.00002   2.02772
   D32       -1.03805   0.00000  -0.00004   0.00008   0.00004  -1.03801
   D33        1.08302   0.00000  -0.00010   0.00007  -0.00004   1.08298
   D34        3.10966   0.00000  -0.00009   0.00007  -0.00002   3.10964
   D35       -3.12923   0.00000  -0.00002   0.00006   0.00004  -3.12919
   D36       -1.00817   0.00000  -0.00008   0.00005  -0.00003  -1.00820
   D37        1.01847   0.00000  -0.00006   0.00005  -0.00002   1.01846
   D38        1.06900   0.00000  -0.00003   0.00007   0.00004   1.06904
   D39       -3.09312   0.00000  -0.00009   0.00005  -0.00004  -3.09316
   D40       -1.06648   0.00000  -0.00007   0.00005  -0.00002  -1.06650
   D41       -0.11248   0.00000   0.00055   0.00004   0.00059  -0.11190
   D42        3.00828   0.00000   0.00030  -0.00009   0.00021   3.00849
   D43       -2.23127   0.00000   0.00061   0.00005   0.00066  -2.23061
   D44        0.88949   0.00000   0.00036  -0.00007   0.00028   0.88977
   D45        2.01879   0.00000   0.00058   0.00004   0.00062   2.01941
   D46       -1.14363   0.00000   0.00033  -0.00008   0.00024  -1.14339
   D47        3.11798  -0.00001  -0.00025  -0.00009  -0.00033   3.11765
   D48        0.00429   0.00000  -0.00036  -0.00008  -0.00044   0.00385
   D49       -0.00553   0.00000  -0.00003   0.00003   0.00000  -0.00554
   D50       -3.11923   0.00000  -0.00014   0.00003  -0.00011  -3.11934
   D51       -3.11858   0.00000   0.00022  -0.00004   0.00018  -3.11840
   D52        0.00242   0.00000   0.00018   0.00009   0.00027   0.00269
   D53        0.00706   0.00000   0.00002  -0.00014  -0.00011   0.00694
   D54        3.12806   0.00000  -0.00002  -0.00001  -0.00003   3.12803
   D55        0.00201   0.00001   0.00002   0.00010   0.00012   0.00213
   D56       -2.94254   0.00001   0.00010   0.00033   0.00043  -2.94211
   D57        3.11856   0.00000   0.00012   0.00010   0.00022   3.11878
   D58        0.17400   0.00000   0.00020   0.00033   0.00053   0.17453
   D59       -0.00613   0.00001  -0.00001   0.00021   0.00020  -0.00594
   D60        3.11123   0.00000   0.00003   0.00004   0.00008   3.11131
   D61       -3.12707   0.00001   0.00003   0.00008   0.00011  -3.12696
   D62       -0.00971   0.00000   0.00007  -0.00009  -0.00001  -0.00972
   D63        0.00255  -0.00001  -0.00001  -0.00019  -0.00019   0.00236
   D64        2.92864  -0.00001  -0.00006  -0.00043  -0.00050   2.92814
   D65       -3.11467   0.00000  -0.00005  -0.00002  -0.00007  -3.11474
   D66       -0.18858   0.00000  -0.00011  -0.00027  -0.00038  -0.18895
   D67       -1.96067   0.00001   0.00003  -0.00039  -0.00036  -1.96103
   D68        1.16540   0.00000   0.00003  -0.00038  -0.00036   1.16505
   D69        2.81947  -0.00001  -0.00003  -0.00038  -0.00041   2.81906
   D70       -0.43508  -0.00001  -0.00013  -0.00050  -0.00063  -0.43571
   D71        1.42557   0.00000   0.00011  -0.00011   0.00000   1.42557
   D72       -1.73154   0.00000   0.00010  -0.00010   0.00000  -1.73154
   D73       -0.07748  -0.00001   0.00005  -0.00009  -0.00005  -0.07753
   D74        2.95116  -0.00001  -0.00005  -0.00022  -0.00027   2.95089
   D75       -1.06123   0.00000  -0.00001  -0.00002  -0.00003  -1.06125
   D76        3.09475   0.00000  -0.00004  -0.00004  -0.00007   3.09468
   D77        1.07194   0.00000  -0.00004  -0.00003  -0.00008   1.07187
   D78        1.04769   0.00000  -0.00002  -0.00003  -0.00005   1.04765
   D79       -1.07952   0.00000  -0.00004  -0.00005  -0.00009  -1.07961
   D80       -3.10233   0.00000  -0.00005  -0.00004  -0.00009  -3.10242
   D81        3.13695   0.00000   0.00000  -0.00002  -0.00002   3.13693
   D82        1.00974   0.00000  -0.00002  -0.00004  -0.00007   1.00967
   D83       -1.01307   0.00000  -0.00003  -0.00004  -0.00007  -1.01314
   D84        0.09868   0.00000   0.00075  -0.00007   0.00067   0.09935
   D85       -3.03852   0.00000   0.00062  -0.00019   0.00043  -3.03809
   D86        2.22318   0.00000   0.00078  -0.00006   0.00072   2.22389
   D87       -0.91402   0.00000   0.00065  -0.00018   0.00048  -0.91355
   D88       -2.02985   0.00000   0.00078  -0.00006   0.00072  -2.02913
   D89        1.11613   0.00000   0.00065  -0.00017   0.00048   1.11661
   D90       -3.13604   0.00000  -0.00012  -0.00006  -0.00018  -3.13622
   D91       -0.00917   0.00000  -0.00012  -0.00009  -0.00021  -0.00938
   D92        0.00174   0.00000  -0.00002   0.00004   0.00003   0.00176
   D93        3.12861   0.00000  -0.00001   0.00001   0.00000   3.12861
   D94        3.13506   0.00000   0.00015   0.00000   0.00015   3.13521
   D95        0.01252   0.00000   0.00011   0.00006   0.00017   0.01269
   D96       -0.00319   0.00000   0.00005  -0.00009  -0.00003  -0.00322
   D97       -3.12573   0.00000   0.00001  -0.00003  -0.00001  -3.12574
   D98        0.00037   0.00000  -0.00003   0.00001  -0.00001   0.00035
   D99        3.06549   0.00000   0.00018   0.00011   0.00028   3.06577
   D100      -3.12781   0.00000  -0.00003   0.00004   0.00001  -3.12779
   D101      -0.06268   0.00000   0.00017   0.00014   0.00031  -0.06237
   D102       0.00359   0.00000  -0.00008   0.00010   0.00002   0.00361
   D103      -3.11349   0.00000  -0.00006  -0.00003  -0.00009  -3.11358
   D104       3.12609   0.00000  -0.00003   0.00004   0.00001   3.12609
   D105       0.00901   0.00000  -0.00002  -0.00009  -0.00011   0.00890
   D106      -0.00242   0.00000   0.00006  -0.00007  -0.00001  -0.00242
   D107      -3.06076   0.00000  -0.00016  -0.00016  -0.00032  -3.06108
   D108       3.11475   0.00000   0.00005   0.00006   0.00011   3.11486
   D109       0.05641   0.00000  -0.00017  -0.00003  -0.00021   0.05620
   D110       0.32130  -0.00001  -0.00060   0.00025  -0.00034   0.32096
   D111       1.91948   0.00000  -0.00048   0.00009  -0.00038   1.91910
   D112      -2.92014  -0.00001  -0.00048   0.00033  -0.00015  -2.92029
   D113      -1.31244   0.00001  -0.00019   0.00057   0.00038  -1.31206
   D114      -2.91551  -0.00001  -0.00034   0.00036   0.00002  -2.91549
   D115      -1.31733   0.00000  -0.00022   0.00020  -0.00002  -1.31735
   D116       0.12623   0.00000  -0.00022   0.00043   0.00022   0.12644
   D117       1.73393   0.00001   0.00007   0.00068   0.00075   1.73467
   D118       0.17681   0.00000  -0.00026   0.00022  -0.00003   0.17677
   D119      -2.09942  -0.00001  -0.00008   0.00015   0.00007  -2.09935
   D120       0.02864   0.00000   0.00000   0.00036   0.00036   0.02900
   D121      -1.60091   0.00000  -0.00008   0.00057   0.00049  -1.60042
   D122      -3.00981   0.00000  -0.00012   0.00029   0.00017  -3.00964
   D123       1.67960  -0.00001  -0.00035   0.00006  -0.00029   1.67932
   D124      -2.09235   0.00000   0.00003   0.00006   0.00009  -2.09226
   D125       2.56129  -0.00001  -0.00005   0.00027   0.00022   2.56150
   D126       1.15238  -0.00001  -0.00009  -0.00001  -0.00010   1.15228
   D127      -0.44139  -0.00002  -0.00032  -0.00024  -0.00056  -0.44195
   D128       0.87172   0.00000  -0.00010  -0.00031  -0.00042   0.87131
   D129      -2.28741   0.00000  -0.00001  -0.00045  -0.00046  -2.28787
   D130       0.10212   0.00000   0.00014  -0.00002   0.00012   0.10224
   D131      -3.09630   0.00000   0.00003  -0.00017  -0.00014  -3.09644
   D132      -3.02254   0.00000   0.00005   0.00011   0.00017  -3.02238
   D133       0.06223   0.00000  -0.00006  -0.00004  -0.00010   0.06213
   D134      -1.11966   0.00000  -0.00005   0.00010   0.00005  -1.11961
   D135       0.92250   0.00000  -0.00004   0.00010   0.00006   0.92256
   D136       3.05212   0.00000  -0.00003   0.00009   0.00006   3.05219
   D137       2.00525   0.00000   0.00004  -0.00003   0.00001   2.00525
   D138      -2.23578   0.00000   0.00004  -0.00003   0.00001  -2.23577
   D139      -0.10615   0.00000   0.00005  -0.00004   0.00002  -0.10614
   D140       3.05477   0.00001   0.00013   0.00043   0.00056   3.05533
   D141       1.23833   0.00001   0.00012   0.00066   0.00077   1.23911
   D142      -1.48554   0.00000  -0.00010  -0.00003  -0.00013  -1.48566
   D143      -0.18017  -0.00001  -0.00004   0.00024   0.00021  -0.17997
   D144      -0.08605   0.00001  -0.00015   0.00036   0.00021  -0.08584
   D145      -1.57920   0.00000   0.00022   0.00034   0.00056  -1.57864
   D146       0.43802   0.00000   0.00028   0.00034   0.00062   0.43864
   D147       2.51995   0.00000   0.00029   0.00036   0.00065   2.52061
   D148       1.61923   0.00000   0.00033   0.00049   0.00082   1.62005
   D149      -2.64673   0.00000   0.00039   0.00049   0.00088  -2.64586
   D150      -0.56480   0.00001   0.00040   0.00051   0.00092  -0.56389
   D151       0.70717   0.00000   0.00003   0.00063   0.00066   0.70784
   D152      -2.50234   0.00000   0.00015   0.00062   0.00078  -2.50156
   D153      -1.36670   0.00000  -0.00002   0.00061   0.00059  -1.36611
   D154       1.70697   0.00000   0.00010   0.00060   0.00071   1.70768
   D155       2.86847   0.00000  -0.00002   0.00061   0.00059   2.86907
   D156      -0.34104   0.00000   0.00010   0.00060   0.00071  -0.34033
   D157       0.86416   0.00000   0.00000  -0.00030  -0.00030   0.86385
   D158      -2.20422   0.00000  -0.00013  -0.00030  -0.00043  -2.20464
   D159       0.00379   0.00000  -0.00007   0.00002  -0.00005   0.00374
   D160      -2.93843   0.00000   0.00001   0.00011   0.00012  -2.93831
   D161       3.07567   0.00000   0.00006   0.00001   0.00007   3.07574
   D162       0.13346   0.00000   0.00013   0.00010   0.00024   0.13369
   D163      -2.64024   0.00000   0.00012   0.00018   0.00029  -2.63994
   D164       0.55872   0.00000   0.00006   0.00007   0.00012   0.55884
   D165      -1.12540   0.00001   0.00013   0.00011   0.00024  -1.12516
   D166       2.13972   0.00001   0.00023   0.00021   0.00044   2.14016
   D167      -2.91984   0.00000   0.00006  -0.00023  -0.00018  -2.92002
   D168      -0.84912   0.00000   0.00002  -0.00024  -0.00022  -0.84934
   D169       1.26788   0.00000   0.00009  -0.00024  -0.00016   1.26773
   D170       0.41947   0.00001   0.00013  -0.00015  -0.00001   0.41946
   D171       2.49020   0.00000   0.00010  -0.00016  -0.00006   2.49014
   D172      -1.67599   0.00001   0.00016  -0.00016   0.00001  -1.67598
   D173       3.13654  -0.00001  -0.00029  -0.00003  -0.00031   3.13623
   D174      -1.33131   0.00000  -0.00026  -0.00025  -0.00051  -1.33182
   D175       1.39594   0.00000  -0.00007   0.00042   0.00035   1.39630
   D176       0.07640   0.00002  -0.00012   0.00016   0.00004   0.07644
   D177       1.08467   0.00000  -0.00042   0.00027  -0.00015   1.08452
   D178       3.12732   0.00000  -0.00047   0.00025  -0.00022   3.12710
   D179      -1.02929   0.00000  -0.00044   0.00022  -0.00022  -1.02951
   D180      -0.91305   0.00000  -0.00039   0.00025  -0.00014  -0.91318
   D181       1.12961   0.00000  -0.00044   0.00023  -0.00021   1.12940
   D182      -3.02701   0.00000  -0.00041   0.00020  -0.00021  -3.02721
   D183      -3.02293   0.00000  -0.00043   0.00025  -0.00018  -3.02311
   D184      -0.98028   0.00000  -0.00048   0.00023  -0.00025  -0.98053
   D185       1.14630   0.00000  -0.00045   0.00020  -0.00025   1.14604
   D186      -3.05950   0.00000  -0.00012   0.00021   0.00008  -3.05942
   D187      -0.97439   0.00000  -0.00015   0.00020   0.00005  -0.97434
   D188       1.12739   0.00000  -0.00016   0.00021   0.00005   1.12744
   D189      -1.05187   0.00000  -0.00010   0.00023   0.00013  -1.05175
   D190       1.03324   0.00000  -0.00013   0.00022   0.00009   1.03333
   D191       3.13501   0.00000  -0.00014   0.00024   0.00010   3.13511
   D192       1.04297   0.00000  -0.00009   0.00023   0.00014   1.04311
   D193       3.12808   0.00000  -0.00012   0.00023   0.00011   3.12819
   D194      -1.05333   0.00000  -0.00013   0.00024   0.00011  -1.05321
   D195      -2.63988   0.00000   0.00037   0.00035   0.00071  -2.63916
   D196       0.53030   0.00000   0.00031   0.00026   0.00057   0.53087
   D197       1.49314   0.00001   0.00043   0.00032   0.00076   1.49390
   D198      -1.61987   0.00000   0.00038   0.00024   0.00061  -1.61925
   D199      -0.48125   0.00000   0.00040   0.00032   0.00073  -0.48052
   D200       2.68893   0.00000   0.00034   0.00024   0.00058   2.68951
   D201      -3.03351   0.00000  -0.00009  -0.00013  -0.00023  -3.03373
   D202       0.07887   0.00001  -0.00003  -0.00004  -0.00008   0.07879
   D203       0.01703   0.00000   0.00032  -0.00033  -0.00001   0.01703
   D204       2.97592   0.00000   0.00022  -0.00003   0.00020   2.97612
   D205      -3.09547  -0.00001   0.00026  -0.00042  -0.00016  -3.09563
   D206      -0.13658  -0.00001   0.00016  -0.00012   0.00005  -0.13653
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.010395     0.001800     NO 
 RMS     Displacement     0.002444     0.001200     NO 
 Predicted change in Energy=-1.052306D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.624352   -1.234552    0.938019
      2          6           0        6.130177   -0.056857    0.078125
      3          6           0        5.179604    1.158052    0.095940
      4          6           0        3.851763    0.902016   -0.614218
      5          8           0        3.729640    0.065170   -1.553670
      6          8           0        2.819689    1.651923   -0.178011
      7          6           0        2.517745   -4.908204   -1.626426
      8          6           0        1.256664   -4.906405   -2.516233
      9          6           0        0.387819   -3.699235   -2.284617
     10          6           0        0.450700   -2.670969   -1.358349
     11          7           0       -0.729895   -3.396074   -3.082963
     12          6           0       -1.290196   -2.224437   -2.637984
     13          7           0       -0.594746   -1.762742   -1.590202
     14          6           0       -4.499631   -3.436917    2.495177
     15          6           0       -4.839854   -1.948117    2.716178
     16          6           0       -3.923168   -1.020606    1.963432
     17          6           0       -2.911334   -1.247249    1.043176
     18          7           0       -3.966085    0.376521    2.108222
     19          6           0       -3.005600    0.937588    1.299455
     20          7           0       -2.351832   -0.025400    0.640122
     21          1           0        4.658315   -1.597915    0.564076
     22          1           0        5.504539   -0.934785    1.990067
     23          1           0        6.331513   -2.073516    0.910819
     24          1           0        7.119390    0.261749    0.436739
     25          1           0        6.249903   -0.391899   -0.959344
     26          1           0        4.968210    1.486990    1.121457
     27          1           0        5.655878    2.009660   -0.414379
     28          1           0        3.133010   -4.020262   -1.812546
     29          1           0        3.126276   -5.794963   -1.835541
     30          1           0        2.252322   -4.926918   -0.562114
     31          1           0        1.561904   -4.937793   -3.573011
     32          1           0        0.677549   -5.823855   -2.330768
     33          1           0        1.164910   -2.500370   -0.570834
     34          1           0       -1.054739   -3.944202   -3.869463
     35          1           0       -2.144655   -1.740947   -3.082517
     36          1           0       -4.588750   -3.712351    1.437084
     37          1           0       -3.478820   -3.663491    2.825563
     38          1           0       -5.188128   -4.070834    3.064658
     39          1           0       -4.786636   -1.721647    3.791779
     40          1           0       -5.881777   -1.766243    2.411909
     41          1           0       -2.544974   -2.184467    0.659416
     42          1           0       -4.590601    0.884357    2.721802
     43          1           0       -2.792982    1.991230    1.224406
     44          8           0        0.909651    0.984896   -1.514540
     45          1           0        1.384746    0.438007   -2.176192
     46          1           0        1.837146    1.376302   -0.797228
     47          6           0       -2.793894    1.967493   -2.323967
     48          8           0       -2.124927    0.902106   -2.153750
     49          7           0       -2.219099    3.203552   -2.259394
     50          6           0       -0.776744    3.412572   -2.114919
     51          6           0       -0.291581    3.505522   -0.661825
     52          8           0       -0.763976    2.732721    0.238011
     53          7           0        0.706951    4.387292   -0.432700
     54          1           0       -0.242206    2.536863   -2.510186
     55          1           0       -0.489417    4.301503   -2.687416
     56          1           0       -2.814638    4.016569   -2.364740
     57          1           0        1.062778    4.922687   -1.217013
     58          6           0        1.471529    4.444487    0.828567
     59          1           0        2.051669    5.371420    0.846347
     60          1           0        0.780029    4.447981    1.677305
     61          1           0        2.146570    3.582188    0.889006
     62          6           0       -4.277516    1.911133   -2.632988
     63          1           0       -4.421538    1.420525   -3.602725
     64          1           0       -4.778815    1.296918   -1.878046
     65          1           0       -4.750188    2.897901   -2.668126
     66         30           0       -0.680860    0.114132   -0.658788
     67          6           0        1.885021   -0.368048    4.488636
     68          1           0        2.122832    0.695431    4.649915
     69          1           0        2.704685   -0.922066    4.965025
     70          6           0        1.904674   -0.710629    2.980867
     71          1           0        2.911235   -0.543553    2.569298
     72          1           0        1.681542   -1.773186    2.832930
     73          8           0        0.502973   -0.483361    1.018067
     74          6           0        0.948200    0.062814    2.081953
     75          7           0        0.613461    1.333005    2.413613
     76          1           0        1.006624    1.763657    3.239088
     77          1           0        0.091200    1.913748    1.748911
     78          6           0        0.557086   -0.729143    5.189101
     79          1           0        0.354957   -1.804871    5.104220
     80          1           0        0.597792   -0.480159    6.256581
     81          1           0       -0.293441   -0.191918    4.749087
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935205      0.0764154      0.0697097
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.4801615351 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118775.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000632    0.000036   -0.000086 Ang=  -0.07 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98561014     A.U. after    7 cycles
            NFock=  7  Conv=0.89D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33016 LenP2D=  118775.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004138    0.000002228   -0.000001545
      3        6           0.000001886   -0.000001352   -0.000004067
      4        6          -0.000018263   -0.000003523    0.000016918
      5        8           0.000005823    0.000002524   -0.000013956
      6        8           0.000027302    0.000001235    0.000009806
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000002539   -0.000000383   -0.000003024
      9        6           0.000006016    0.000002679    0.000007502
     10        6          -0.000009359    0.000002013   -0.000004306
     11        7          -0.000001861   -0.000004375    0.000000337
     12        6          -0.000004924    0.000002827   -0.000006580
     13        7           0.000014341   -0.000000815    0.000009785
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002287    0.000000767   -0.000001077
     16        6          -0.000003352   -0.000004754    0.000003119
     17        6           0.000003239   -0.000006530    0.000003605
     18        7          -0.000004523    0.000010626   -0.000005318
     19        6           0.000007125   -0.000008642    0.000003744
     20        7          -0.000012679    0.000004003    0.000003271
     21        1           0.000002882   -0.000001747    0.000000199
     22        1           0.000001927    0.000001580    0.000001863
     23        1           0.000001665    0.000001409    0.000001535
     24        1           0.000000022   -0.000000797    0.000000061
     25        1           0.000001601    0.000001817   -0.000000093
     26        1           0.000000499   -0.000001161    0.000001786
     27        1           0.000000542    0.000000333    0.000001426
     28        1           0.000001142   -0.000001447   -0.000000112
     29        1          -0.000001057   -0.000000778   -0.000000940
     30        1           0.000000014   -0.000000322   -0.000000276
     31        1           0.000000520   -0.000000848    0.000000526
     32        1          -0.000001488    0.000000065    0.000000583
     33        1           0.000002187   -0.000000918   -0.000000841
     34        1           0.000001985   -0.000001343   -0.000001133
     35        1          -0.000000727   -0.000000326    0.000002371
     36        1           0.000000086    0.000000175    0.000000132
     37        1          -0.000000497    0.000000341    0.000000237
     38        1          -0.000000004    0.000001129    0.000000080
     39        1           0.000001541    0.000000977    0.000000857
     40        1          -0.000000513   -0.000000393    0.000002250
     41        1          -0.000003143    0.000000972   -0.000000533
     42        1          -0.000000708   -0.000000805   -0.000001692
     43        1          -0.000001764    0.000001914   -0.000000740
     44        8          -0.000053014    0.000007816   -0.000030421
     45        1           0.000018971   -0.000006607    0.000009783
     46        1           0.000009986   -0.000004207    0.000010276
     47        6          -0.000004256    0.000009781    0.000014179
     48        8          -0.000002053   -0.000006021   -0.000002455
     49        7           0.000006793   -0.000003417   -0.000008659
     50        6          -0.000010555    0.000000702    0.000006668
     51        6           0.000029726   -0.000023081   -0.000005069
     52        8          -0.000022104    0.000015219    0.000010576
     53        7          -0.000000768    0.000021069   -0.000002845
     54        1           0.000001464    0.000001164   -0.000002562
     55        1           0.000001375    0.000000822   -0.000002960
     56        1          -0.000000048    0.000000554    0.000002403
     57        1          -0.000003933   -0.000004444    0.000002122
     58        6          -0.000004968   -0.000000399   -0.000003520
     59        1           0.000001262    0.000003380   -0.000002596
     60        1          -0.000001647   -0.000003294    0.000004681
     61        1          -0.000000199   -0.000001002   -0.000002819
     62        6          -0.000000702   -0.000000660   -0.000003057
     63        1          -0.000000883   -0.000000179   -0.000000265
     64        1           0.000002027    0.000000094    0.000000499
     65        1           0.000000382   -0.000000001   -0.000000553
     66       30           0.000019968   -0.000003952   -0.000014155
     67        6           0.000002380   -0.000004478   -0.000004386
     68        1           0.000000301   -0.000002024    0.000003086
     69        1           0.000001728    0.000000406    0.000001472
     70        6           0.000004038    0.000017817    0.000007175
     71        1          -0.000006495   -0.000004949   -0.000001069
     72        1          -0.000002849   -0.000004413    0.000000008
     73        8           0.000025787   -0.000009895    0.000019684
     74        6          -0.000022842    0.000009164   -0.000027596
     75        7           0.000008987   -0.000016298   -0.000011781
     76        1           0.000001517    0.000000541    0.000003297
     77        1          -0.000004757    0.000007532    0.000005867
     78        6          -0.000005392    0.000007591   -0.000000241
     79        1           0.000000450   -0.000000001   -0.000000660
     80        1           0.000000704   -0.000000014    0.000001904
     81        1           0.000002056   -0.000003124    0.000000674
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053014 RMS     0.000008005

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000035848 RMS     0.000004197
 Search for a local minimum.
 Step number  58 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58
 DE=  2.06D-06 DEPred=-1.05D-07 R=-1.95D+01
 Trust test=-1.95D+01 RLast= 7.76D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1  1
 ITU=  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00063   0.00082   0.00163   0.00178   0.00226
     Eigenvalues ---    0.00230   0.00232   0.00233   0.00247   0.00277
     Eigenvalues ---    0.00352   0.00380   0.00415   0.00456   0.00526
     Eigenvalues ---    0.00551   0.00582   0.00875   0.00991   0.01046
     Eigenvalues ---    0.01156   0.01253   0.01350   0.01366   0.01501
     Eigenvalues ---    0.01523   0.01701   0.01799   0.01807   0.01894
     Eigenvalues ---    0.01953   0.01988   0.02024   0.02144   0.02213
     Eigenvalues ---    0.02228   0.02264   0.02379   0.02566   0.02612
     Eigenvalues ---    0.02840   0.03146   0.03237   0.03443   0.03483
     Eigenvalues ---    0.03583   0.03609   0.03795   0.03818   0.03925
     Eigenvalues ---    0.04093   0.04112   0.04275   0.04391   0.04530
     Eigenvalues ---    0.04731   0.04819   0.05036   0.05189   0.05348
     Eigenvalues ---    0.05385   0.05401   0.05416   0.05420   0.05449
     Eigenvalues ---    0.05485   0.05499   0.05519   0.05533   0.05719
     Eigenvalues ---    0.05982   0.06190   0.06759   0.06892   0.06935
     Eigenvalues ---    0.07353   0.07495   0.07568   0.07633   0.07957
     Eigenvalues ---    0.08330   0.08491   0.08571   0.09034   0.09355
     Eigenvalues ---    0.09374   0.09424   0.09487   0.09644   0.09711
     Eigenvalues ---    0.09885   0.10170   0.10458   0.10832   0.11619
     Eigenvalues ---    0.12204   0.12490   0.12604   0.12899   0.12913
     Eigenvalues ---    0.13172   0.13263   0.13582   0.14445   0.14673
     Eigenvalues ---    0.15259   0.15597   0.15800   0.15880   0.15957
     Eigenvalues ---    0.15966   0.15977   0.15980   0.15993   0.15994
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16013   0.16018   0.16023
     Eigenvalues ---    0.16054   0.16065   0.16077   0.16102   0.16149
     Eigenvalues ---    0.16192   0.16264   0.16465   0.17072   0.18293
     Eigenvalues ---    0.20193   0.20902   0.21035   0.21581   0.21824
     Eigenvalues ---    0.22019   0.22127   0.22466   0.22619   0.22875
     Eigenvalues ---    0.22927   0.23090   0.23488   0.23563   0.23948
     Eigenvalues ---    0.24419   0.24728   0.24998   0.25170   0.26305
     Eigenvalues ---    0.27576   0.27824   0.27954   0.28086   0.28240
     Eigenvalues ---    0.28328   0.28619   0.29352   0.29588   0.29913
     Eigenvalues ---    0.30741   0.31669   0.31923   0.32207   0.33412
     Eigenvalues ---    0.33593   0.33633   0.33669   0.33674   0.33755
     Eigenvalues ---    0.33766   0.33783   0.33860   0.33984   0.33996
     Eigenvalues ---    0.34035   0.34041   0.34054   0.34074   0.34094
     Eigenvalues ---    0.34121   0.34129   0.34166   0.34170   0.34283
     Eigenvalues ---    0.34287   0.34304   0.34316   0.34356   0.34723
     Eigenvalues ---    0.35276   0.35588   0.36280   0.36304   0.36322
     Eigenvalues ---    0.36349   0.37064   0.37158   0.37225   0.37252
     Eigenvalues ---    0.37274   0.37407   0.37918   0.39362   0.39605
     Eigenvalues ---    0.40525   0.42490   0.42636   0.45164   0.45275
     Eigenvalues ---    0.45474   0.45566   0.45606   0.45622   0.47903
     Eigenvalues ---    0.48411   0.48707   0.49104   0.49192   0.50009
     Eigenvalues ---    0.51368   0.54926   0.55478   0.55913   0.56762
     Eigenvalues ---    0.71621   0.73029   0.74976   0.791781000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    58   57   56   55   54
 RFO step:  Lambda=-1.88275331D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29482    0.01728   -0.69835    0.36172    0.02453
 Iteration  1 RMS(Cart)=  0.00227313 RMS(Int)=  0.00000033
 Iteration  2 RMS(Cart)=  0.00000138 RMS(Int)=  0.00000008
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00001   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396  -0.00001   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91670   0.00000   0.00001   0.00000   0.00001   2.91671
    R2        2.07448   0.00000   0.00001   0.00000   0.00001   2.07449
    R3        2.07958   0.00000   0.00000   0.00000   0.00000   2.07957
    R4        2.07412   0.00000   0.00000   0.00000  -0.00001   2.07412
    R5        2.91527   0.00000   0.00001   0.00000   0.00000   2.91528
    R6        2.07754   0.00000   0.00000   0.00000   0.00000   2.07754
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88642   0.00000   0.00002   0.00001   0.00002   2.88645
    R9        2.07403   0.00000   0.00000   0.00000   0.00000   2.07403
   R10        2.08084   0.00000   0.00000   0.00000   0.00000   2.08085
   R11        2.38869  -0.00001  -0.00002   0.00002   0.00000   2.38869
   R12        2.54785   0.00001   0.00001  -0.00003  -0.00001   2.54783
   R13        4.63853   0.00000   0.00110  -0.00006   0.00103   4.63956
   R14        2.25566  -0.00002  -0.00018   0.00051   0.00033   2.25599
   R15        2.91660   0.00000  -0.00001   0.00000  -0.00001   2.91660
   R16        2.07150   0.00000   0.00000   0.00000   0.00000   2.07150
   R17        2.07042   0.00000   0.00000   0.00000   0.00001   2.07042
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84452   0.00000  -0.00001   0.00000  -0.00001   2.84451
   R20        2.07950   0.00000   0.00000   0.00000   0.00000   2.07951
   R21        2.07998   0.00000   0.00000   0.00000   0.00000   2.07997
   R22        2.61797   0.00000  -0.00001   0.00000   0.00000   2.61797
   R23        2.65811   0.00000  -0.00001   0.00000  -0.00001   2.65809
   R24        2.65343   0.00000  -0.00001   0.00000  -0.00001   2.65342
   R25        2.03475   0.00000  -0.00001   0.00000  -0.00001   2.03474
   R26        2.59428   0.00000   0.00001   0.00001   0.00002   2.59431
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53157   0.00000   0.00000   0.00000   0.00000   2.53157
   R29        2.03659   0.00000   0.00000   0.00000   0.00000   2.03659
   R30        3.96284   0.00000   0.00016   0.00011   0.00028   3.96312
   R31        2.91601   0.00000   0.00001   0.00000   0.00001   2.91602
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07229   0.00000   0.00000   0.00000   0.00000   2.07229
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84541   0.00000   0.00000   0.00000   0.00000   2.84542
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07959
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61988   0.00000  -0.00001   0.00000  -0.00001   2.61987
   R39        2.65557   0.00001   0.00003   0.00000   0.00003   2.65560
   R40        2.65129   0.00000  -0.00001   0.00000  -0.00001   2.65127
   R41        2.03518   0.00000   0.00000   0.00000   0.00000   2.03518
   R42        2.59893   0.00000   0.00000   0.00000   0.00000   2.59893
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52791   0.00000  -0.00001  -0.00001  -0.00002   2.52789
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00817  -0.00001  -0.00015  -0.00006  -0.00021   4.00796
   R47        1.85404   0.00000  -0.00002   0.00000  -0.00001   1.85402
   R48        2.33592  -0.00004   0.00010  -0.00050  -0.00040   2.33552
   R49        3.78901   0.00000   0.00012   0.00012   0.00025   3.78926
   R50        2.39894   0.00000  -0.00001   0.00000  -0.00002   2.39892
   R51        2.57891   0.00000   0.00002  -0.00001   0.00001   2.57892
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20061   0.00000   0.00026  -0.00005   0.00020   4.20082
   R54        2.76763   0.00000   0.00002   0.00002   0.00003   2.76766
   R55        1.91484   0.00000   0.00000   0.00000   0.00000   1.91484
   R56        2.90029   0.00000  -0.00001  -0.00001  -0.00002   2.90027
   R57        2.07770   0.00000  -0.00001  -0.00001  -0.00002   2.07768
   R58        2.07053   0.00000   0.00000   0.00000  -0.00001   2.07052
   R59        2.41270  -0.00002  -0.00001   0.00001   0.00001   2.41271
   R60        2.55433   0.00002   0.00003   0.00000   0.00002   2.55436
   R61        5.23293   0.00001  -0.00197  -0.00224  -0.00421   5.22872
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78928   0.00001   0.00000   0.00001   0.00001   2.78929
   R64        2.06671   0.00000   0.00001   0.00000   0.00001   2.06672
   R65        2.06883   0.00000  -0.00001   0.00000  -0.00001   2.06882
   R66        2.07258   0.00000   0.00000   0.00001   0.00001   2.07259
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03991   0.00000  -0.00012   0.00015   0.00003   4.03994
   R71        2.08175   0.00000   0.00003  -0.00001   0.00002   2.08176
   R72        2.07503   0.00000   0.00001   0.00000   0.00000   2.07503
   R73        2.92213   0.00000   0.00002   0.00000   0.00002   2.92215
   R74        2.91805   0.00000  -0.00001  -0.00001  -0.00002   2.91803
   R75        2.07910   0.00000   0.00002   0.00000   0.00002   2.07912
   R76        2.07069   0.00000   0.00001   0.00000   0.00001   2.07071
   R77        2.87903  -0.00001  -0.00003  -0.00001  -0.00004   2.87899
   R78        2.41145   0.00003   0.00001   0.00000   0.00002   2.41146
   R79        2.56017   0.00000   0.00000   0.00002   0.00002   2.56018
   R80        1.90988   0.00000   0.00001  -0.00001   0.00000   1.90988
   R81        1.93810   0.00001   0.00003  -0.00003   0.00001   1.93811
   R82        2.07462   0.00000   0.00002  -0.00001   0.00002   2.07463
   R83        2.07282   0.00000   0.00001   0.00000   0.00001   2.07283
   R84        2.07493   0.00000   0.00001   0.00000   0.00001   2.07494
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    A2        1.93954   0.00000  -0.00001   0.00000  -0.00001   1.93953
    A3        1.93723   0.00000   0.00001   0.00000   0.00001   1.93723
    A4        1.89653   0.00000   0.00000   0.00000   0.00000   1.89653
    A5        1.88129   0.00000  -0.00001   0.00000  -0.00001   1.88127
    A6        1.87764   0.00000   0.00002   0.00001   0.00002   1.87767
    A7        1.97418   0.00000   0.00001   0.00001   0.00002   1.97420
    A8        1.91163   0.00000  -0.00001   0.00000  -0.00001   1.91163
    A9        1.90676   0.00000   0.00001  -0.00001   0.00000   1.90677
   A10        1.89909   0.00000   0.00001   0.00000   0.00001   1.89911
   A11        1.89521   0.00000  -0.00003  -0.00001  -0.00003   1.89518
   A12        1.87429   0.00000   0.00000   0.00000   0.00001   1.87430
   A13        1.98044   0.00001   0.00001   0.00002   0.00004   1.98048
   A14        1.94496   0.00000   0.00002   0.00000   0.00002   1.94498
   A15        1.91473   0.00000  -0.00002   0.00000  -0.00002   1.91471
   A16        1.89360   0.00000   0.00001  -0.00001  -0.00001   1.89359
   A17        1.86521   0.00000  -0.00002   0.00000  -0.00003   1.86518
   A18        1.85934   0.00000   0.00001  -0.00001   0.00000   1.85934
   A19        2.14184   0.00001   0.00002  -0.00002   0.00001   2.14185
   A20        2.00623   0.00000   0.00000   0.00001   0.00001   2.00624
   A21        2.13498  -0.00001  -0.00002   0.00000  -0.00002   2.13496
   A22        1.75201   0.00000  -0.00005   0.00004  -0.00001   1.75200
   A23        1.91117   0.00000   0.00003  -0.00005  -0.00002   1.91115
   A24        1.93882   0.00000   0.00000   0.00001   0.00000   1.93883
   A25        1.92275   0.00000   0.00001   0.00001   0.00002   1.92277
   A26        1.94083   0.00000   0.00000  -0.00001  -0.00001   1.94082
   A27        1.88752   0.00000  -0.00001   0.00001   0.00000   1.88753
   A28        1.89055   0.00000   0.00000  -0.00001  -0.00001   1.89054
   A29        1.88151   0.00000   0.00000  -0.00001  -0.00001   1.88150
   A30        1.96476   0.00000  -0.00007  -0.00001  -0.00008   1.96468
   A31        1.90390   0.00000   0.00000   0.00001   0.00001   1.90391
   A32        1.90899   0.00000   0.00002   0.00000   0.00002   1.90901
   A33        1.90790   0.00000   0.00000   0.00001   0.00001   1.90790
   A34        1.91649   0.00000   0.00005   0.00001   0.00005   1.91654
   A35        1.85875   0.00000   0.00000  -0.00001  -0.00001   1.85874
   A36        2.30760  -0.00001  -0.00007  -0.00002  -0.00009   2.30751
   A37        2.14620   0.00000   0.00006   0.00002   0.00008   2.14628
   A38        1.82924   0.00000   0.00001   0.00000   0.00001   1.82925
   A39        1.91335   0.00000   0.00000   0.00000   0.00000   1.91336
   A40        2.26102   0.00000   0.00003  -0.00001   0.00002   2.26105
   A41        2.10848   0.00000  -0.00003   0.00000  -0.00002   2.10846
   A42        1.90105   0.00000  -0.00001  -0.00001  -0.00002   1.90103
   A43        2.18868   0.00000   0.00001   0.00001   0.00001   2.18870
   A44        2.19325   0.00000   0.00000   0.00000   0.00000   2.19326
   A45        1.91322   0.00000   0.00000   0.00001   0.00001   1.91323
   A46        2.18067   0.00000  -0.00001  -0.00001  -0.00002   2.18065
   A47        2.18902   0.00000   0.00001   0.00000   0.00001   2.18903
   A48        1.86789   0.00000   0.00000  -0.00001  -0.00001   1.86788
   A49        2.13666  -0.00001  -0.00002  -0.00003  -0.00005   2.13662
   A50        2.25819   0.00001  -0.00002   0.00000  -0.00002   2.25817
   A51        1.94173   0.00000  -0.00001   0.00000  -0.00001   1.94172
   A52        1.94061   0.00000   0.00000   0.00000   0.00000   1.94060
   A53        1.92332   0.00000   0.00001   0.00000   0.00000   1.92332
   A54        1.89057   0.00000   0.00000   0.00000   0.00000   1.89057
   A55        1.88079   0.00000   0.00001   0.00000   0.00001   1.88080
   A56        1.88478   0.00000   0.00000   0.00000   0.00000   1.88479
   A57        1.96979   0.00000  -0.00002   0.00000  -0.00002   1.96977
   A58        1.90485   0.00000   0.00001   0.00000   0.00001   1.90485
   A59        1.90559   0.00000   0.00000   0.00000   0.00000   1.90559
   A60        1.90966   0.00000   0.00001   0.00000   0.00002   1.90968
   A61        1.91384   0.00000   0.00000   0.00000  -0.00001   1.91383
   A62        1.85666   0.00000   0.00001   0.00000   0.00001   1.85667
   A63        2.31239   0.00000  -0.00001   0.00000  -0.00002   2.31238
   A64        2.14399   0.00000   0.00001   0.00000   0.00002   2.14401
   A65        1.82680   0.00000   0.00000   0.00000   0.00000   1.82680
   A66        1.91705   0.00000   0.00001   0.00000   0.00000   1.91705
   A67        2.24858   0.00000   0.00001   0.00002   0.00003   2.24861
   A68        2.11747   0.00000  -0.00002  -0.00001  -0.00003   2.11744
   A69        1.90041   0.00000  -0.00001  -0.00001  -0.00002   1.90039
   A70        2.18971   0.00000   0.00000   0.00000   0.00000   2.18971
   A71        2.19289   0.00000   0.00001   0.00001   0.00002   2.19291
   A72        1.91504   0.00000   0.00000   0.00001   0.00001   1.91505
   A73        2.18670   0.00000   0.00000  -0.00002  -0.00002   2.18668
   A74        2.18117   0.00000   0.00000   0.00001   0.00001   2.18118
   A75        1.86548   0.00000   0.00001   0.00000   0.00001   1.86549
   A76        2.15004   0.00000  -0.00005  -0.00002  -0.00007   2.14997
   A77        2.26464   0.00000   0.00005   0.00002   0.00007   2.26471
   A78        1.77675   0.00001   0.00018   0.00009   0.00027   1.77703
   A79        2.01515  -0.00002  -0.00009   0.00002  -0.00007   2.01508
   A80        2.07721   0.00001  -0.00008  -0.00002  -0.00010   2.07711
   A81        1.95652  -0.00001  -0.00040  -0.00006  -0.00045   1.95607
   A82        2.13156   0.00000  -0.00001  -0.00002  -0.00003   2.13153
   A83        2.10793   0.00000   0.00002   0.00001   0.00004   2.10796
   A84        2.04357   0.00000  -0.00001   0.00001   0.00000   2.04357
   A85        2.38914   0.00000  -0.00007   0.00003  -0.00004   2.38910
   A86        2.15165   0.00000  -0.00001  -0.00003  -0.00004   2.15161
   A87        2.06492   0.00000   0.00000   0.00002   0.00002   2.06494
   A88        2.06526   0.00000   0.00000   0.00000   0.00000   2.06526
   A89        1.99694   0.00000   0.00002  -0.00002   0.00000   1.99694
   A90        1.90675   0.00000   0.00002   0.00001   0.00004   1.90678
   A91        1.89917   0.00000  -0.00002  -0.00002  -0.00004   1.89914
   A92        1.80794   0.00000   0.00001   0.00002   0.00003   1.80796
   A93        1.94193   0.00000  -0.00005   0.00001  -0.00004   1.94189
   A94        1.90800   0.00000   0.00002  -0.00001   0.00001   1.90802
   A95        2.11024   0.00000   0.00004  -0.00002   0.00003   2.11027
   A96        2.01919   0.00000  -0.00001   0.00001   0.00000   2.01919
   A97        2.15162   0.00000  -0.00003   0.00000  -0.00002   2.15160
   A98        1.91031   0.00001   0.00044   0.00047   0.00092   1.91123
   A99        2.06293   0.00000   0.00000  -0.00001  -0.00001   2.06292
   A100       2.15650   0.00000  -0.00001   0.00001   0.00000   2.15650
   A101       2.04729   0.00000  -0.00001  -0.00001  -0.00003   2.04726
   A102       1.89812   0.00000   0.00001   0.00001   0.00002   1.89814
   A103       1.91283   0.00000   0.00000  -0.00002  -0.00002   1.91281
   A104       1.91287   0.00000   0.00002  -0.00003  -0.00001   1.91286
   A105       1.89626   0.00000  -0.00003   0.00001  -0.00002   1.89624
   A106       1.91663   0.00000  -0.00001   0.00004   0.00004   1.91666
   A107       1.92682   0.00000   0.00001  -0.00001   0.00000   1.92682
   A108       1.90224   0.00000  -0.00001   0.00001   0.00000   1.90223
   A109       1.90531   0.00000   0.00003   0.00000   0.00003   1.90534
   A110       1.97736   0.00000   0.00000   0.00000   0.00000   1.97736
   A111       1.87419   0.00000  -0.00001   0.00000  -0.00001   1.87418
   A112       1.89471   0.00000  -0.00001   0.00000  -0.00001   1.89470
   A113       1.90726   0.00000  -0.00001   0.00000  -0.00001   1.90725
   A114       1.81880   0.00000  -0.00015  -0.00013  -0.00028   1.81853
   A115       1.73813  -0.00001  -0.00037  -0.00026  -0.00063   1.73750
   A116       1.61605   0.00000  -0.00007  -0.00017  -0.00023   1.61581
   A117       1.64637   0.00000  -0.00020  -0.00020  -0.00040   1.64597
   A118       1.49411   0.00001   0.00008   0.00012   0.00020   1.49431
   A119       1.41034   0.00001   0.00036   0.00023   0.00059   1.41093
   A120       1.50828   0.00000  -0.00005   0.00000  -0.00005   1.50823
   A121       1.64521   0.00000   0.00000   0.00011   0.00011   1.64532
   A122       1.31952   0.00000   0.00015   0.00017   0.00033   1.31984
   A123       1.58768   0.00000   0.00015  -0.00004   0.00011   1.58778
   A124       1.43346   0.00000   0.00019   0.00013   0.00032   1.43378
   A125       1.59769   0.00000   0.00010   0.00025   0.00035   1.59804
   A126       1.83632   0.00000   0.00002   0.00000   0.00002   1.83634
   A127       1.93252   0.00000  -0.00006   0.00001  -0.00005   1.93247
   A128       1.92302   0.00000  -0.00001   0.00000  -0.00001   1.92301
   A129       1.87734   0.00000  -0.00002   0.00000  -0.00002   1.87732
   A130       1.90408   0.00000   0.00001   0.00000   0.00001   1.90409
   A131       1.98388   0.00000   0.00005   0.00000   0.00005   1.98392
   A132       1.92063   0.00000  -0.00004   0.00000  -0.00004   1.92059
   A133       1.92185   0.00000   0.00002  -0.00002   0.00000   1.92185
   A134       2.04302  -0.00001  -0.00006   0.00000  -0.00006   2.04295
   A135       1.85777   0.00000  -0.00004   0.00000  -0.00004   1.85773
   A136       1.85100   0.00001   0.00010   0.00001   0.00011   1.85112
   A137       1.85958   0.00000   0.00003   0.00001   0.00003   1.85961
   A138       2.38550   0.00000   0.00006  -0.00013  -0.00007   2.38543
   A139       2.08710   0.00001   0.00009   0.00001   0.00009   2.08719
   A140       2.07904   0.00000  -0.00001   0.00002   0.00001   2.07905
   A141       2.11668   0.00000  -0.00008  -0.00002  -0.00010   2.11659
   A142       2.09825   0.00000   0.00004   0.00002   0.00006   2.09831
   A143       2.09215   0.00000  -0.00010  -0.00005  -0.00015   2.09199
   A144       2.07850   0.00000   0.00000   0.00003   0.00003   2.07853
   A145       1.93093   0.00000   0.00002  -0.00001   0.00001   1.93094
   A146       1.93528   0.00000  -0.00002   0.00001  -0.00001   1.93527
   A147       1.94974   0.00000   0.00001   0.00001   0.00002   1.94976
   A148       1.88021   0.00000  -0.00002   0.00000  -0.00002   1.88019
   A149       1.88159   0.00000  -0.00001   0.00000  -0.00001   1.88158
   A150       1.88355   0.00000   0.00001  -0.00001   0.00000   1.88355
   A151       3.01333   0.00001   0.00024   0.00001   0.00025   3.01358
   A152       3.22915   0.00001   0.00021   0.00010   0.00031   3.22945
   A153       3.55693  -0.00001  -0.00052  -0.00038  -0.00090   3.55602
   A154       3.26241   0.00000  -0.00027  -0.00036  -0.00063   3.26178
   A155       3.13821   0.00001   0.00010   0.00002   0.00013   3.13834
   A156       3.24125   0.00000  -0.00012   0.00004  -0.00009   3.24116
   A157       3.15711   0.00000   0.00003   0.00015   0.00018   3.15729
   A158       3.25477   0.00000   0.00005  -0.00003   0.00002   3.25479
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    D2       -3.09430   0.00000  -0.00006   0.00006   0.00000  -3.09429
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    D4       -1.04022   0.00000  -0.00007   0.00006  -0.00001  -1.04022
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    D6        3.12984   0.00000  -0.00005   0.00007   0.00002   3.12987
    D7       -3.12901   0.00000  -0.00009   0.00006  -0.00004  -3.12905
    D8       -1.00745   0.00000  -0.00008   0.00006  -0.00001  -1.00746
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   D10       -1.19438   0.00000  -0.00021   0.00011  -0.00010  -1.19448
   D11        0.94929   0.00000  -0.00018   0.00011  -0.00007   0.94921
   D12        3.00414   0.00000  -0.00018   0.00010  -0.00008   3.00406
   D13        2.96020   0.00000  -0.00022   0.00010  -0.00012   2.96008
   D14       -1.17932   0.00000  -0.00019   0.00010  -0.00009  -1.17941
   D15        0.87553   0.00000  -0.00018   0.00009  -0.00009   0.87544
   D16        0.92527   0.00000  -0.00022   0.00010  -0.00011   0.92516
   D17        3.06894   0.00000  -0.00018   0.00010  -0.00008   3.06885
   D18       -1.15940   0.00000  -0.00018   0.00009  -0.00009  -1.15949
   D19       -0.47667   0.00000   0.00020   0.00026   0.00046  -0.47621
   D20        2.68217   0.00000   0.00016   0.00031   0.00047   2.68265
   D21       -2.64840   0.00000   0.00016   0.00025   0.00042  -2.64798
   D22        0.51044   0.00000   0.00013   0.00031   0.00043   0.51088
   D23        1.63607   0.00000   0.00016   0.00027   0.00043   1.63650
   D24       -1.48827   0.00000   0.00012   0.00033   0.00045  -1.48782
   D25       -3.07129   0.00000   0.00000   0.00017   0.00017  -3.07112
   D26        0.05180   0.00001   0.00003   0.00011   0.00015   0.05195
   D27        3.13919   0.00000   0.00007  -0.00021  -0.00014   3.13906
   D28        0.01477   0.00000   0.00004  -0.00016  -0.00012   0.01466
   D29       -0.21034   0.00000  -0.00005   0.00007   0.00001  -0.21032
   D30       -0.17475   0.00000  -0.00009   0.00019   0.00010  -0.17465
   D31        2.02772  -0.00001  -0.00001   0.00028   0.00026   2.02798
   D32       -1.03801   0.00000   0.00001   0.00006   0.00007  -1.03794
   D33        1.08298   0.00000  -0.00003   0.00006   0.00004   1.08301
   D34        3.10964   0.00000  -0.00001   0.00006   0.00004   3.10969
   D35       -3.12919   0.00000   0.00001   0.00004   0.00005  -3.12914
   D36       -1.00820   0.00000  -0.00002   0.00004   0.00002  -1.00819
   D37        1.01846   0.00000  -0.00001   0.00004   0.00003   1.01848
   D38        1.06904   0.00000   0.00001   0.00005   0.00006   1.06910
   D39       -3.09316   0.00000  -0.00003   0.00005   0.00002  -3.09313
   D40       -1.06650   0.00000  -0.00002   0.00005   0.00003  -1.06646
   D41       -0.11190   0.00000   0.00028  -0.00029  -0.00001  -0.11190
   D42        3.00849   0.00000   0.00012  -0.00028  -0.00015   3.00834
   D43       -2.23061   0.00000   0.00032  -0.00029   0.00003  -2.23059
   D44        0.88977   0.00000   0.00016  -0.00028  -0.00012   0.88965
   D45        2.01941   0.00000   0.00029  -0.00029   0.00000   2.01941
   D46       -1.14339   0.00000   0.00014  -0.00028  -0.00014  -1.14354
   D47        3.11765   0.00000  -0.00018   0.00006  -0.00012   3.11753
   D48        0.00385   0.00000  -0.00022   0.00001  -0.00021   0.00364
   D49       -0.00554   0.00000  -0.00005   0.00005   0.00000  -0.00554
   D50       -3.11934   0.00000  -0.00009   0.00000  -0.00009  -3.11943
   D51       -3.11840   0.00000   0.00013   0.00001   0.00015  -3.11826
   D52        0.00269   0.00000   0.00016  -0.00001   0.00015   0.00283
   D53        0.00694   0.00000   0.00001   0.00002   0.00003   0.00698
   D54        3.12803   0.00000   0.00003   0.00000   0.00003   3.12807
   D55        0.00213   0.00000   0.00007  -0.00010  -0.00003   0.00210
   D56       -2.94211   0.00000   0.00026   0.00003   0.00029  -2.94182
   D57        3.11878   0.00000   0.00010  -0.00006   0.00004   3.11882
   D58        0.17453   0.00000   0.00030   0.00008   0.00037   0.17490
   D59       -0.00594   0.00000   0.00003  -0.00009  -0.00006  -0.00599
   D60        3.11131   0.00000   0.00000  -0.00005  -0.00005   3.11125
   D61       -3.12696   0.00000   0.00001  -0.00007  -0.00006  -3.12702
   D62       -0.00972   0.00000  -0.00003  -0.00002  -0.00005  -0.00977
   D63        0.00236   0.00000  -0.00006   0.00012   0.00006   0.00241
   D64        2.92814   0.00000  -0.00027  -0.00004  -0.00031   2.92784
   D65       -3.11474   0.00000  -0.00003   0.00008   0.00005  -3.11469
   D66       -0.18895   0.00000  -0.00023  -0.00008  -0.00031  -0.18927
   D67       -1.96103   0.00000  -0.00031  -0.00023  -0.00055  -1.96158
   D68        1.16505   0.00000  -0.00034  -0.00038  -0.00072   1.16432
   D69        2.81906  -0.00001  -0.00037  -0.00031  -0.00069   2.81837
   D70       -0.43571   0.00000  -0.00042  -0.00029  -0.00071  -0.43642
   D71        1.42557   0.00000  -0.00008  -0.00006  -0.00014   1.42543
   D72       -1.73154   0.00000  -0.00011  -0.00021  -0.00031  -1.73186
   D73       -0.07753   0.00000  -0.00014  -0.00014  -0.00028  -0.07781
   D74        2.95089   0.00000  -0.00019  -0.00011  -0.00030   2.95058
   D75       -1.06125   0.00000  -0.00002  -0.00002  -0.00003  -1.06129
   D76        3.09468   0.00000  -0.00002  -0.00002  -0.00004   3.09463
   D77        1.07187   0.00000  -0.00003  -0.00002  -0.00006   1.07181
   D78        1.04765   0.00000  -0.00002  -0.00002  -0.00004   1.04760
   D79       -1.07961   0.00000  -0.00003  -0.00002  -0.00005  -1.07966
   D80       -3.10242   0.00000  -0.00004  -0.00002  -0.00007  -3.10248
   D81        3.13693   0.00000  -0.00002  -0.00002  -0.00004   3.13689
   D82        1.00967   0.00000  -0.00003  -0.00002  -0.00005   1.00962
   D83       -1.01314   0.00000  -0.00004  -0.00002  -0.00006  -1.01320
   D84        0.09935   0.00000  -0.00021   0.00012  -0.00009   0.09926
   D85       -3.03809   0.00000  -0.00021   0.00009  -0.00013  -3.03822
   D86        2.22389   0.00000  -0.00020   0.00012  -0.00009   2.22381
   D87       -0.91355   0.00000  -0.00021   0.00009  -0.00012  -0.91367
   D88       -2.02913   0.00000  -0.00019   0.00012  -0.00007  -2.02921
   D89        1.11661   0.00000  -0.00020   0.00009  -0.00011   1.11650
   D90       -3.13622   0.00000  -0.00003  -0.00002  -0.00005  -3.13627
   D91       -0.00938   0.00000  -0.00002  -0.00005  -0.00007  -0.00945
   D92        0.00176   0.00000  -0.00003   0.00001  -0.00002   0.00175
   D93        3.12861   0.00000  -0.00001  -0.00003  -0.00004   3.12857
   D94        3.13521   0.00000   0.00007  -0.00002   0.00005   3.13526
   D95        0.01269   0.00000   0.00000   0.00004   0.00005   0.01273
   D96       -0.00322   0.00000   0.00006  -0.00004   0.00002  -0.00320
   D97       -3.12574   0.00000   0.00000   0.00002   0.00002  -3.12572
   D98        0.00035   0.00000  -0.00002   0.00003   0.00001   0.00036
   D99        3.06577   0.00000   0.00002   0.00001   0.00003   3.06580
   D100      -3.12779   0.00000  -0.00003   0.00006   0.00003  -3.12777
   D101      -0.06237   0.00000   0.00000   0.00004   0.00005  -0.06232
   D102       0.00361   0.00000  -0.00008   0.00006  -0.00002   0.00359
   D103      -3.11358   0.00000  -0.00007   0.00004  -0.00002  -3.11360
   D104       3.12609   0.00000  -0.00002   0.00000  -0.00002   3.12607
   D105       0.00890   0.00000   0.00000  -0.00002  -0.00002   0.00888
   D106      -0.00242   0.00000   0.00006  -0.00006   0.00001  -0.00242
   D107      -3.06108   0.00000   0.00003  -0.00004  -0.00001  -3.06109
   D108       3.11486   0.00000   0.00005  -0.00004   0.00001   3.11487
   D109       0.05620   0.00000   0.00001  -0.00002   0.00000   0.05620
   D110       0.32096   0.00000  -0.00025   0.00035   0.00010   0.32106
   D111       1.91910   0.00000  -0.00029   0.00022  -0.00007   1.91903
   D112      -2.92029   0.00000  -0.00013   0.00031   0.00019  -2.92010
   D113      -1.31206   0.00000  -0.00004   0.00055   0.00051  -1.31155
   D114      -2.91549   0.00000  -0.00021   0.00033   0.00012  -2.91537
   D115      -1.31735   0.00000  -0.00025   0.00020  -0.00005  -1.31740
   D116       0.12644   0.00000  -0.00008   0.00029   0.00021   0.12665
   D117       1.73467   0.00000   0.00001   0.00053   0.00053   1.73521
   D118       0.17677   0.00000  -0.00003  -0.00012  -0.00015   0.17662
   D119      -2.09935  -0.00001  -0.00002  -0.00018  -0.00020  -2.09955
   D120       0.02900   0.00000  -0.00002  -0.00013  -0.00014   0.02886
   D121      -1.60042   0.00000   0.00008   0.00005   0.00013  -1.60029
   D122      -3.00964   0.00000  -0.00014  -0.00007  -0.00021  -3.00985
   D123       1.67932   0.00000  -0.00021  -0.00034  -0.00055   1.67877
   D124      -2.09226  -0.00001  -0.00013  -0.00026  -0.00038  -2.09264
   D125       2.56150   0.00000  -0.00003  -0.00008  -0.00011   2.56139
   D126       1.15228   0.00000  -0.00025  -0.00020  -0.00045   1.15183
   D127      -0.44195   0.00000  -0.00032  -0.00047  -0.00079  -0.44274
   D128       0.87131  -0.00001  -0.00025  -0.00024  -0.00049   0.87082
   D129      -2.28787   0.00000  -0.00013  -0.00030  -0.00043  -2.28830
   D130       0.10224   0.00000   0.00018   0.00003   0.00021   0.10245
   D131      -3.09644   0.00000  -0.00001  -0.00008  -0.00009  -3.09653
   D132      -3.02238   0.00000   0.00006   0.00009   0.00015  -3.02223
   D133       0.06213   0.00000  -0.00012  -0.00002  -0.00015   0.06198
   D134      -1.11961   0.00000  -0.00008  -0.00003  -0.00011  -1.11973
   D135       0.92256   0.00000  -0.00008  -0.00003  -0.00011   0.92245
   D136       3.05219   0.00000  -0.00007  -0.00003  -0.00010   3.05209
   D137       2.00525   0.00000   0.00003  -0.00009  -0.00006   2.00519
   D138      -2.23577   0.00000   0.00004  -0.00009  -0.00005  -2.23582
   D139      -0.10614   0.00000   0.00005  -0.00009  -0.00004  -0.10618
   D140       3.05533   0.00000   0.00022   0.00027   0.00050   3.05583
   D141       1.23911   0.00000   0.00037   0.00038   0.00075   1.23986
   D142      -1.48566  -0.00001  -0.00015   0.00000  -0.00015  -1.48581
   D143      -0.17997   0.00000   0.00003   0.00018   0.00021  -0.17976
   D144      -0.08584   0.00000  -0.00003  -0.00008  -0.00011  -0.08595
   D145      -1.57864   0.00000   0.00012   0.00029   0.00040  -1.57824
   D146       0.43864   0.00000   0.00015   0.00031   0.00046   0.43910
   D147       2.52061   0.00000   0.00018   0.00029   0.00048   2.52108
   D148       1.62005   0.00000   0.00030   0.00039   0.00070   1.62075
   D149      -2.64586   0.00000   0.00034   0.00041   0.00076  -2.64510
   D150      -0.56389   0.00000   0.00037   0.00040   0.00077  -0.56312
   D151       0.70784   0.00000   0.00037   0.00042   0.00079   0.70863
   D152      -2.50156   0.00000   0.00047   0.00035   0.00082  -2.50074
   D153      -1.36611   0.00000   0.00033   0.00040   0.00073  -1.36538
   D154       1.70768   0.00000   0.00043   0.00033   0.00076   1.70844
   D155       2.86907   0.00000   0.00032   0.00040   0.00072   2.86978
   D156      -0.34033   0.00000   0.00042   0.00033   0.00075  -0.33958
   D157       0.86385  -0.00001  -0.00028  -0.00024  -0.00052   0.86334
   D158      -2.20464  -0.00001  -0.00039  -0.00016  -0.00055  -2.20519
   D159       0.00374   0.00000  -0.00009   0.00003  -0.00006   0.00368
   D160      -2.93831   0.00000   0.00007   0.00009   0.00016  -2.93815
   D161       3.07574   0.00000   0.00001  -0.00004  -0.00003   3.07571
   D162       0.13369   0.00000   0.00017   0.00002   0.00020   0.13389
   D163      -2.63994   0.00000   0.00025   0.00001   0.00026  -2.63968
   D164       0.55884   0.00000   0.00018   0.00014   0.00032   0.55916
   D165      -1.12516   0.00001   0.00026   0.00009   0.00034  -1.12481
   D166       2.14016   0.00000   0.00031   0.00004   0.00035   2.14051
   D167      -2.92002   0.00000  -0.00001   0.00003   0.00002  -2.92000
   D168      -0.84934   0.00000  -0.00004   0.00004   0.00000  -0.84934
   D169       1.26773   0.00000  -0.00002  -0.00001  -0.00002   1.26770
   D170       0.41946   0.00000   0.00015   0.00010   0.00024   0.41971
   D171       2.49014   0.00000   0.00012   0.00010   0.00022   2.49036
   D172      -1.67598   0.00000   0.00014   0.00006   0.00020  -1.67578
   D173       3.13623   0.00000  -0.00028  -0.00032  -0.00060   3.13563
   D174      -1.33182   0.00000  -0.00042  -0.00044  -0.00086  -1.33268
   D175       1.39630   0.00001   0.00009  -0.00005   0.00003   1.39633
   D176       0.07644   0.00000  -0.00007  -0.00023  -0.00030   0.07614
   D177       1.08452   0.00000  -0.00019  -0.00004  -0.00022   1.08429
   D178       3.12710   0.00000  -0.00024  -0.00005  -0.00029   3.12681
   D179      -1.02951   0.00000  -0.00023  -0.00006  -0.00029  -1.02981
   D180      -0.91318   0.00000  -0.00017  -0.00004  -0.00021  -0.91340
   D181       1.12940   0.00000  -0.00023  -0.00005  -0.00028   1.12912
   D182      -3.02721   0.00000  -0.00022  -0.00006  -0.00028  -3.02750
   D183      -3.02311   0.00000  -0.00020  -0.00004  -0.00024  -3.02335
   D184      -0.98053   0.00000  -0.00026  -0.00005  -0.00031  -0.98084
   D185       1.14604   0.00000  -0.00025  -0.00006  -0.00031   1.14573
   D186      -3.05942   0.00000   0.00012   0.00013   0.00026  -3.05916
   D187      -0.97434   0.00000   0.00010   0.00013   0.00024  -0.97410
   D188       1.12744   0.00000   0.00012   0.00013   0.00025   1.12769
   D189      -1.05175   0.00000   0.00015   0.00013   0.00028  -1.05147
   D190       1.03333   0.00000   0.00013   0.00013   0.00026   1.03359
   D191       3.13511   0.00000   0.00014   0.00013   0.00027   3.13538
   D192       1.04311   0.00000   0.00017   0.00013   0.00030   1.04341
   D193       3.12819   0.00000   0.00015   0.00013   0.00028   3.12847
   D194      -1.05321   0.00000   0.00016   0.00013   0.00029  -1.05292
   D195      -2.63916   0.00000   0.00036   0.00006   0.00043  -2.63874
   D196       0.53087   0.00000   0.00028   0.00006   0.00034   0.53121
   D197       1.49390   0.00000   0.00038   0.00005   0.00043   1.49433
   D198      -1.61925   0.00000   0.00030   0.00005   0.00035  -1.61890
   D199      -0.48052   0.00000   0.00037   0.00004   0.00041  -0.48012
   D200       2.68951   0.00000   0.00029   0.00004   0.00032   2.68983
   D201      -3.03373   0.00000   0.00007   0.00044   0.00051  -3.03323
   D202       0.07879   0.00001   0.00015   0.00044   0.00059   0.07938
   D203       0.01703   0.00000   0.00028  -0.00015   0.00013   0.01715
   D204       2.97612  -0.00001  -0.00003  -0.00018  -0.00022   2.97590
   D205      -3.09563   0.00000   0.00020  -0.00016   0.00004  -3.09559
   D206      -0.13653  -0.00001  -0.00012  -0.00019  -0.00031  -0.13684
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.010447     0.001800     NO 
 RMS     Displacement     0.002273     0.001200     NO 
 Predicted change in Energy=-5.744493D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.625080   -1.234835    0.937230
      2          6           0        6.130428   -0.056731    0.077608
      3          6           0        5.179612    1.157980    0.096068
      4          6           0        3.851676    0.902007   -0.613961
      5          8           0        3.729413    0.065182   -1.553417
      6          8           0        2.819681    1.651955   -0.177659
      7          6           0        2.518123   -4.905049   -1.631710
      8          6           0        1.256562   -4.903193   -2.520830
      9          6           0        0.387297   -3.696626   -2.287697
     10          6           0        0.450340   -2.669166   -1.360549
     11          7           0       -0.730932   -3.393126   -3.085183
     12          6           0       -1.291346   -2.222032   -2.638880
     13          7           0       -0.595515   -1.761069   -1.591031
     14          6           0       -4.498611   -3.439502    2.493031
     15          6           0       -4.839197   -1.950999    2.715513
     16          6           0       -3.922876   -1.022547    1.963480
     17          6           0       -2.911090   -1.248093    1.042908
     18          7           0       -3.966206    0.374461    2.109469
     19          6           0       -3.006006    0.936491    1.301030
     20          7           0       -2.352031   -0.025733    0.640809
     21          1           0        4.659008   -1.598266    0.563419
     22          1           0        5.505484   -0.935447    1.989410
     23          1           0        6.332392   -2.073651    0.909535
     24          1           0        7.119675    0.261945    0.436066
     25          1           0        6.249931   -0.391381   -0.960012
     26          1           0        4.968338    1.486497    1.121743
     27          1           0        5.655636    2.009867   -0.414020
     28          1           0        3.132792   -4.016606   -1.817398
     29          1           0        3.127042   -5.791294   -1.841887
     30          1           0        2.253279   -4.924812   -0.567273
     31          1           0        1.561234   -4.933541   -3.577804
     32          1           0        0.678023   -5.821097   -2.335819
     33          1           0        1.164860   -2.499059   -0.573215
     34          1           0       -1.056037   -3.940671   -3.871981
     35          1           0       -2.146163   -1.738404   -3.082571
     36          1           0       -4.587876   -3.713948    1.434694
     37          1           0       -3.477665   -3.666104    2.822984
     38          1           0       -5.186811   -4.074147    3.062058
     39          1           0       -4.785864   -1.725539    3.791319
     40          1           0       -5.881215   -1.769110    2.411577
     41          1           0       -2.544446   -2.184857    0.658310
     42          1           0       -4.590792    0.881579    2.723571
     43          1           0       -2.793741    1.990266    1.226835
     44          8           0        0.909443    0.985525   -1.514163
     45          1           0        1.384057    0.438523   -2.176055
     46          1           0        1.836971    1.376427   -0.796987
     47          6           0       -2.794340    1.969627   -2.322484
     48          8           0       -2.125648    0.904008   -2.152704
     49          7           0       -2.219232    3.205509   -2.257175
     50          6           0       -0.776799    3.414028   -2.112601
     51          6           0       -0.291495    3.505393   -0.659463
     52          8           0       -0.763368    2.731237    0.239487
     53          7           0        0.706609    4.387409   -0.429351
     54          1           0       -0.242479    2.538634   -2.508834
     55          1           0       -0.489345    4.303510   -2.684173
     56          1           0       -2.814514    4.018745   -2.362272
     57          1           0        1.062078    4.923942   -1.213048
     58          6           0        1.471459    4.443280    0.831818
     59          1           0        2.051078    5.370522    0.850773
     60          1           0        0.780145    4.445212    1.680707
     61          1           0        2.146974    3.581254    0.890901
     62          6           0       -4.277940    1.913817   -2.631703
     63          1           0       -4.421973    1.423826   -3.601752
     64          1           0       -4.779502    1.299284   -1.877196
     65          1           0       -4.750360    2.900725   -2.666315
     66         30           0       -0.681383    0.115266   -0.658178
     67          6           0        1.886203   -0.372437    4.487804
     68          1           0        2.124337    0.690834    4.650034
     69          1           0        2.705838   -0.927143    4.963444
     70          6           0        1.905432   -0.713527    2.979679
     71          1           0        2.911913   -0.546075    2.568041
     72          1           0        1.682278   -1.775948    2.830751
     73          8           0        0.502658   -0.484330    1.017799
     74          6           0        0.948664    0.060825    2.081893
     75          7           0        0.614325    1.330815    2.414762
     76          1           0        1.008037    1.760812    3.240317
     77          1           0        0.092001    1.912147    1.750616
     78          6           0        0.558354   -0.733825    5.188257
     79          1           0        0.356025   -1.809466    5.102642
     80          1           0        0.599320   -0.485630    6.255916
     81          1           0       -0.292187   -0.196150    4.748810
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935318      0.0764100      0.0697145
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.5546187137 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118772.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000424   -0.000083   -0.000008 Ang=  -0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98560825     A.U. after    7 cycles
            NFock=  7  Conv=0.85D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118772.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001844    0.000001325   -0.000001233
      3        6          -0.000000899   -0.000002132    0.000001783
      4        6          -0.000011235   -0.000000100    0.000013258
      5        8           0.000000784   -0.000002711   -0.000010963
      6        8           0.000018977   -0.000006449    0.000004669
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000815   -0.000000966   -0.000000474
      9        6           0.000000499    0.000001719    0.000006238
     10        6          -0.000001630    0.000003082   -0.000011255
     11        7          -0.000002143    0.000000093    0.000000970
     12        6          -0.000001899   -0.000006760   -0.000006121
     13        7           0.000020155    0.000010579    0.000018216
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000724    0.000000217    0.000000871
     16        6          -0.000001244    0.000001762   -0.000002108
     17        6           0.000002661   -0.000005159    0.000004096
     18        7          -0.000003356    0.000002116   -0.000002189
     19        6           0.000002253   -0.000004701    0.000004146
     20        7          -0.000003958    0.000003755    0.000002632
     21        1          -0.000001321    0.000000195   -0.000000158
     22        1           0.000000350    0.000000371    0.000000329
     23        1          -0.000000174    0.000000770    0.000000113
     24        1          -0.000000204    0.000000184   -0.000000229
     25        1          -0.000000168   -0.000000462    0.000000089
     26        1          -0.000000031   -0.000000286   -0.000000547
     27        1           0.000001820    0.000001161   -0.000001241
     28        1           0.000000633   -0.000000254   -0.000000212
     29        1           0.000000078    0.000000063   -0.000000588
     30        1           0.000000094   -0.000000110   -0.000000319
     31        1          -0.000000017   -0.000000869   -0.000000071
     32        1          -0.000000394    0.000000501   -0.000000622
     33        1          -0.000001039   -0.000001599    0.000001052
     34        1           0.000000928   -0.000000277   -0.000000535
     35        1          -0.000000834   -0.000000020    0.000001043
     36        1           0.000000198   -0.000000192   -0.000000046
     37        1           0.000000531    0.000000665    0.000000358
     38        1           0.000000392    0.000000662    0.000000090
     39        1           0.000001325    0.000001006    0.000000263
     40        1          -0.000000427   -0.000000907    0.000001495
     41        1          -0.000001376    0.000001194   -0.000000629
     42        1          -0.000000512   -0.000000812   -0.000000764
     43        1          -0.000000124    0.000000854   -0.000000935
     44        8          -0.000040143    0.000000765   -0.000035041
     45        1           0.000014899   -0.000001911    0.000005724
     46        1           0.000011980    0.000004383    0.000017529
     47        6          -0.000002221    0.000010135    0.000004505
     48        8          -0.000002238   -0.000010041   -0.000002019
     49        7           0.000004588   -0.000004877   -0.000002821
     50        6          -0.000004738    0.000001432   -0.000000043
     51        6           0.000007589   -0.000002715   -0.000005435
     52        8          -0.000008520    0.000003185    0.000001171
     53        7           0.000001338    0.000005885    0.000000045
     54        1          -0.000000915   -0.000000772   -0.000000030
     55        1           0.000000335   -0.000000900    0.000000718
     56        1          -0.000000085    0.000000370    0.000000227
     57        1          -0.000001162   -0.000002466    0.000001465
     58        6          -0.000006242    0.000005339   -0.000004258
     59        1           0.000003358    0.000001345   -0.000000019
     60        1          -0.000000396   -0.000003211    0.000001421
     61        1           0.000002470   -0.000002012   -0.000001039
     62        6           0.000000205   -0.000001172   -0.000000086
     63        1          -0.000000529    0.000000013   -0.000000174
     64        1           0.000000405    0.000000095    0.000000306
     65        1           0.000000143   -0.000000023   -0.000000395
     66       30           0.000007322   -0.000003458    0.000000990
     67        6          -0.000003966    0.000005503   -0.000001251
     68        1           0.000000751   -0.000006783    0.000002515
     69        1           0.000001883    0.000002524    0.000000119
     70        6           0.000000389    0.000000393    0.000002754
     71        1           0.000002117   -0.000000208   -0.000000166
     72        1           0.000001052    0.000001523   -0.000002046
     73        8           0.000000727   -0.000006569    0.000007370
     74        6          -0.000007278    0.000011476   -0.000014846
     75        7           0.000008479    0.000003848   -0.000004292
     76        1           0.000000583   -0.000001466    0.000004734
     77        1          -0.000008157   -0.000005339   -0.000001216
     78        6           0.000001650   -0.000003226   -0.000000999
     79        1          -0.000000685    0.000005587   -0.000000849
     80        1           0.000000882   -0.000000221    0.000004876
     81        1          -0.000002006   -0.000002759   -0.000001102
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000040143 RMS     0.000005532

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000033759 RMS     0.000003298
 Search for a local minimum.
 Step number  59 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58   59
 DE=  1.88D-06 DEPred=-5.74D-08 R=-3.27D+01
 Trust test=-3.27D+01 RLast= 6.50D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0 -1
 ITU=  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00057   0.00083   0.00161   0.00178   0.00223
     Eigenvalues ---    0.00230   0.00231   0.00233   0.00249   0.00284
     Eigenvalues ---    0.00363   0.00380   0.00419   0.00462   0.00520
     Eigenvalues ---    0.00551   0.00584   0.00838   0.00985   0.01044
     Eigenvalues ---    0.01156   0.01254   0.01337   0.01366   0.01501
     Eigenvalues ---    0.01536   0.01697   0.01803   0.01808   0.01894
     Eigenvalues ---    0.01934   0.01986   0.02015   0.02148   0.02198
     Eigenvalues ---    0.02228   0.02257   0.02386   0.02446   0.02582
     Eigenvalues ---    0.02847   0.03144   0.03254   0.03451   0.03488
     Eigenvalues ---    0.03635   0.03684   0.03760   0.03839   0.03926
     Eigenvalues ---    0.04085   0.04124   0.04295   0.04406   0.04521
     Eigenvalues ---    0.04732   0.04830   0.05037   0.05188   0.05348
     Eigenvalues ---    0.05385   0.05401   0.05416   0.05422   0.05439
     Eigenvalues ---    0.05484   0.05500   0.05519   0.05532   0.05728
     Eigenvalues ---    0.05953   0.06123   0.06677   0.06889   0.06931
     Eigenvalues ---    0.07314   0.07494   0.07565   0.07685   0.07908
     Eigenvalues ---    0.08335   0.08482   0.08571   0.09134   0.09361
     Eigenvalues ---    0.09382   0.09428   0.09486   0.09646   0.09744
     Eigenvalues ---    0.09882   0.10160   0.10454   0.10713   0.11902
     Eigenvalues ---    0.12197   0.12437   0.12584   0.12899   0.12912
     Eigenvalues ---    0.13223   0.13285   0.13532   0.14486   0.14599
     Eigenvalues ---    0.15302   0.15517   0.15800   0.15882   0.15960
     Eigenvalues ---    0.15967   0.15972   0.15982   0.15994   0.15995
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16010   0.16018   0.16025
     Eigenvalues ---    0.16043   0.16067   0.16079   0.16112   0.16153
     Eigenvalues ---    0.16191   0.16260   0.16411   0.17063   0.18287
     Eigenvalues ---    0.20405   0.20828   0.21061   0.21615   0.21921
     Eigenvalues ---    0.22037   0.22144   0.22468   0.22639   0.22884
     Eigenvalues ---    0.22924   0.23159   0.23557   0.23582   0.23943
     Eigenvalues ---    0.24457   0.24669   0.25011   0.25282   0.26054
     Eigenvalues ---    0.26708   0.27820   0.27928   0.28075   0.28235
     Eigenvalues ---    0.28359   0.28619   0.29498   0.29633   0.29981
     Eigenvalues ---    0.30751   0.31674   0.31840   0.32233   0.33448
     Eigenvalues ---    0.33593   0.33635   0.33669   0.33673   0.33755
     Eigenvalues ---    0.33766   0.33783   0.33859   0.33985   0.33992
     Eigenvalues ---    0.34035   0.34041   0.34054   0.34074   0.34094
     Eigenvalues ---    0.34123   0.34130   0.34166   0.34173   0.34286
     Eigenvalues ---    0.34287   0.34305   0.34318   0.34350   0.34747
     Eigenvalues ---    0.35271   0.35557   0.36283   0.36304   0.36320
     Eigenvalues ---    0.36351   0.37122   0.37169   0.37236   0.37257
     Eigenvalues ---    0.37321   0.37443   0.38013   0.39429   0.39634
     Eigenvalues ---    0.40358   0.42433   0.42686   0.45164   0.45281
     Eigenvalues ---    0.45473   0.45579   0.45606   0.45623   0.47890
     Eigenvalues ---    0.48313   0.48739   0.49089   0.49199   0.49979
     Eigenvalues ---    0.52755   0.54918   0.55473   0.55851   0.56530
     Eigenvalues ---    0.71374   0.72846   0.74976   0.790241000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    59   58   57   56   55
 RFO step:  Lambda=-1.04056431D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21978   -0.15945   -0.09087   -0.09102    0.12157
 Iteration  1 RMS(Cart)=  0.00143309 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91671   0.00000   0.00001   0.00000   0.00000   2.91671
    R2        2.07449   0.00000   0.00000   0.00000   0.00000   2.07450
    R3        2.07957   0.00000   0.00000   0.00000   0.00000   2.07957
    R4        2.07412   0.00000   0.00000   0.00000   0.00000   2.07411
    R5        2.91528   0.00000   0.00000   0.00000   0.00000   2.91527
    R6        2.07754   0.00000   0.00000   0.00000   0.00000   2.07754
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88645   0.00000   0.00000   0.00000   0.00000   2.88645
    R9        2.07403   0.00000   0.00000   0.00000   0.00000   2.07403
   R10        2.08085   0.00000   0.00000   0.00000   0.00000   2.08085
   R11        2.38869  -0.00001   0.00000  -0.00002  -0.00002   2.38867
   R12        2.54783   0.00001   0.00000   0.00003   0.00003   2.54786
   R13        4.63956   0.00000   0.00002   0.00089   0.00091   4.64046
   R14        2.25599  -0.00001   0.00006  -0.00028  -0.00022   2.25577
   R15        2.91660   0.00000   0.00000   0.00000   0.00000   2.91660
   R16        2.07150   0.00000   0.00000   0.00000   0.00000   2.07149
   R17        2.07042   0.00000   0.00000   0.00000   0.00000   2.07043
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84451   0.00000   0.00000   0.00000   0.00000   2.84451
   R20        2.07951   0.00000   0.00000   0.00000   0.00000   2.07951
   R21        2.07997   0.00000   0.00000   0.00000   0.00000   2.07997
   R22        2.61797   0.00000   0.00000   0.00000   0.00000   2.61797
   R23        2.65809   0.00000   0.00000   0.00000  -0.00001   2.65809
   R24        2.65342   0.00000   0.00000   0.00000   0.00000   2.65342
   R25        2.03474   0.00000   0.00000   0.00000   0.00000   2.03474
   R26        2.59431   0.00000   0.00001   0.00000   0.00001   2.59432
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53157   0.00000   0.00000   0.00000  -0.00001   2.53156
   R29        2.03659   0.00000   0.00000   0.00000   0.00000   2.03659
   R30        3.96312   0.00000   0.00008   0.00004   0.00012   3.96324
   R31        2.91602   0.00000   0.00000   0.00000   0.00001   2.91603
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07229   0.00000   0.00000   0.00000   0.00000   2.07229
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84542   0.00000   0.00000   0.00000   0.00000   2.84542
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07959
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61987   0.00000   0.00000   0.00000   0.00000   2.61986
   R39        2.65560   0.00000   0.00001   0.00000   0.00001   2.65561
   R40        2.65127   0.00000   0.00000   0.00000   0.00000   2.65127
   R41        2.03518   0.00000   0.00000   0.00000   0.00000   2.03518
   R42        2.59893   0.00000   0.00000   0.00000   0.00000   2.59893
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52789   0.00000  -0.00001   0.00000  -0.00001   2.52788
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00796  -0.00001  -0.00013  -0.00003  -0.00017   4.00780
   R47        1.85402   0.00000   0.00000  -0.00001  -0.00002   1.85401
   R48        2.33552  -0.00003  -0.00013   0.00013  -0.00001   2.33551
   R49        3.78926   0.00000   0.00006  -0.00002   0.00004   3.78930
   R50        2.39892   0.00000   0.00000   0.00000   0.00000   2.39892
   R51        2.57892   0.00000   0.00000   0.00000   0.00000   2.57892
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20082  -0.00001   0.00011  -0.00003   0.00008   4.20089
   R54        2.76766   0.00000   0.00001   0.00000   0.00002   2.76767
   R55        1.91484   0.00000   0.00000   0.00000   0.00000   1.91484
   R56        2.90027   0.00000  -0.00001   0.00000  -0.00001   2.90026
   R57        2.07768   0.00000   0.00000   0.00000   0.00000   2.07768
   R58        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R59        2.41271  -0.00001  -0.00001   0.00000  -0.00001   2.41270
   R60        2.55436   0.00000   0.00002   0.00000   0.00002   2.55438
   R61        5.22872   0.00001  -0.00091  -0.00038  -0.00129   5.22742
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78929   0.00000   0.00001   0.00000   0.00000   2.78930
   R64        2.06672   0.00000   0.00000   0.00000   0.00000   2.06672
   R65        2.06882   0.00000   0.00000   0.00000   0.00000   2.06882
   R66        2.07259   0.00000   0.00000   0.00000   0.00000   2.07260
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03994   0.00000  -0.00004   0.00008   0.00004   4.03997
   R71        2.08176  -0.00001   0.00000   0.00000   0.00000   2.08176
   R72        2.07503   0.00000   0.00000   0.00000   0.00000   2.07503
   R73        2.92215   0.00000   0.00001   0.00000   0.00001   2.92216
   R74        2.91803   0.00000  -0.00001   0.00000  -0.00001   2.91802
   R75        2.07912   0.00000   0.00001   0.00000   0.00001   2.07912
   R76        2.07071   0.00000   0.00001   0.00000   0.00000   2.07071
   R77        2.87899   0.00000  -0.00002  -0.00001  -0.00003   2.87897
   R78        2.41146   0.00001   0.00001   0.00001   0.00002   2.41148
   R79        2.56018   0.00000   0.00000   0.00000   0.00000   2.56018
   R80        1.90988   0.00000   0.00000   0.00000   0.00000   1.90988
   R81        1.93811  -0.00001   0.00001   0.00000   0.00000   1.93811
   R82        2.07463  -0.00001   0.00001   0.00000   0.00000   2.07463
   R83        2.07283   0.00000   0.00000   0.00000   0.00000   2.07283
   R84        2.07494   0.00000   0.00000   0.00000   0.00000   2.07494
    A1        1.92963   0.00000   0.00000   0.00000   0.00000   1.92963
    A2        1.93953   0.00000  -0.00001   0.00000   0.00000   1.93953
    A3        1.93723   0.00000   0.00000   0.00000   0.00000   1.93723
    A4        1.89653   0.00000   0.00000   0.00000   0.00000   1.89653
    A5        1.88127   0.00000   0.00000   0.00000   0.00000   1.88127
    A6        1.87767   0.00000   0.00001   0.00000   0.00001   1.87768
    A7        1.97420   0.00000   0.00000   0.00001   0.00001   1.97421
    A8        1.91163   0.00000   0.00000  -0.00001  -0.00001   1.91162
    A9        1.90677   0.00000   0.00000   0.00000   0.00000   1.90677
   A10        1.89911   0.00000   0.00001  -0.00001   0.00000   1.89910
   A11        1.89518   0.00000  -0.00001   0.00001   0.00000   1.89518
   A12        1.87430   0.00000   0.00000   0.00000   0.00000   1.87430
   A13        1.98048   0.00001   0.00001   0.00002   0.00003   1.98051
   A14        1.94498   0.00000   0.00000   0.00000   0.00000   1.94498
   A15        1.91471   0.00000   0.00000   0.00001   0.00001   1.91472
   A16        1.89359   0.00000  -0.00001   0.00000  -0.00001   1.89358
   A17        1.86518   0.00000  -0.00001  -0.00001  -0.00002   1.86516
   A18        1.85934   0.00000   0.00000  -0.00002  -0.00001   1.85933
   A19        2.14185   0.00001   0.00001   0.00003   0.00005   2.14189
   A20        2.00624   0.00000   0.00000  -0.00003  -0.00003   2.00621
   A21        2.13496   0.00000  -0.00001   0.00000  -0.00002   2.13495
   A22        1.75200  -0.00001   0.00002  -0.00010  -0.00008   1.75191
   A23        1.91115   0.00001  -0.00002   0.00008   0.00006   1.91121
   A24        1.93883   0.00000   0.00000   0.00000   0.00000   1.93883
   A25        1.92277   0.00000   0.00001   0.00000   0.00001   1.92277
   A26        1.94082   0.00000   0.00000   0.00000   0.00000   1.94082
   A27        1.88753   0.00000   0.00000   0.00001   0.00001   1.88753
   A28        1.89054   0.00000   0.00000   0.00000  -0.00001   1.89053
   A29        1.88150   0.00000   0.00000   0.00000  -0.00001   1.88149
   A30        1.96468   0.00000  -0.00003  -0.00001  -0.00003   1.96465
   A31        1.90391   0.00000   0.00001   0.00000   0.00001   1.90392
   A32        1.90901   0.00000   0.00001   0.00000   0.00000   1.90902
   A33        1.90790   0.00000   0.00000   0.00001   0.00001   1.90791
   A34        1.91654   0.00000   0.00002   0.00000   0.00002   1.91655
   A35        1.85874   0.00000   0.00000   0.00000   0.00000   1.85873
   A36        2.30751   0.00000  -0.00003  -0.00002  -0.00005   2.30747
   A37        2.14628   0.00000   0.00003   0.00002   0.00004   2.14632
   A38        1.82925   0.00000   0.00000   0.00000   0.00000   1.82925
   A39        1.91336   0.00000   0.00000   0.00000   0.00000   1.91336
   A40        2.26105   0.00000   0.00000  -0.00001  -0.00001   2.26104
   A41        2.10846   0.00000   0.00000   0.00001   0.00000   2.10846
   A42        1.90103   0.00000   0.00000   0.00000   0.00000   1.90103
   A43        2.18870   0.00000   0.00000   0.00000   0.00001   2.18870
   A44        2.19326   0.00000   0.00000   0.00000   0.00000   2.19325
   A45        1.91323   0.00000   0.00000   0.00000   0.00000   1.91323
   A46        2.18065   0.00000  -0.00001  -0.00001  -0.00002   2.18064
   A47        2.18903   0.00000   0.00001   0.00000   0.00001   2.18904
   A48        1.86788   0.00000   0.00000   0.00000   0.00000   1.86788
   A49        2.13662  -0.00001  -0.00005  -0.00006  -0.00011   2.13651
   A50        2.25817   0.00001   0.00003   0.00006   0.00009   2.25826
   A51        1.94172   0.00000   0.00000   0.00000   0.00000   1.94172
   A52        1.94060   0.00000   0.00000   0.00000   0.00000   1.94060
   A53        1.92332   0.00000   0.00000   0.00000   0.00000   1.92332
   A54        1.89057   0.00000   0.00000   0.00000   0.00000   1.89057
   A55        1.88080   0.00000   0.00001  -0.00001   0.00000   1.88080
   A56        1.88479   0.00000  -0.00001   0.00001   0.00001   1.88479
   A57        1.96977   0.00000  -0.00001   0.00000  -0.00001   1.96976
   A58        1.90485   0.00000   0.00000   0.00000   0.00000   1.90486
   A59        1.90559   0.00000   0.00001   0.00000   0.00000   1.90559
   A60        1.90968   0.00000   0.00001   0.00000   0.00001   1.90968
   A61        1.91383   0.00000   0.00000   0.00000   0.00000   1.91383
   A62        1.85667   0.00000   0.00000   0.00000   0.00000   1.85668
   A63        2.31238   0.00000  -0.00001   0.00000  -0.00001   2.31236
   A64        2.14401   0.00000   0.00001   0.00000   0.00001   2.14402
   A65        1.82680   0.00000   0.00000   0.00000   0.00000   1.82680
   A66        1.91705   0.00000   0.00000   0.00000   0.00000   1.91705
   A67        2.24861   0.00000   0.00001   0.00001   0.00002   2.24863
   A68        2.11744   0.00000  -0.00001  -0.00001  -0.00002   2.11742
   A69        1.90039   0.00000  -0.00001   0.00000  -0.00001   1.90038
   A70        2.18971   0.00000   0.00000   0.00000   0.00000   2.18971
   A71        2.19291   0.00000   0.00001   0.00000   0.00001   2.19292
   A72        1.91505   0.00000   0.00000   0.00000   0.00001   1.91505
   A73        2.18668   0.00000   0.00000  -0.00001  -0.00001   2.18667
   A74        2.18118   0.00000   0.00000   0.00000   0.00001   2.18118
   A75        1.86549   0.00000   0.00000   0.00000   0.00000   1.86549
   A76        2.14997   0.00000  -0.00004  -0.00002  -0.00005   2.14991
   A77        2.26471   0.00000   0.00003   0.00002   0.00005   2.26476
   A78        1.77703   0.00000   0.00006   0.00010   0.00016   1.77718
   A79        2.01508  -0.00001  -0.00002  -0.00010  -0.00012   2.01496
   A80        2.07711   0.00001   0.00003   0.00004   0.00007   2.07718
   A81        1.95607   0.00000  -0.00007  -0.00027  -0.00034   1.95573
   A82        2.13153   0.00000   0.00000  -0.00001  -0.00001   2.13152
   A83        2.10796   0.00000   0.00001   0.00000   0.00001   2.10797
   A84        2.04357   0.00000   0.00000   0.00000   0.00000   2.04357
   A85        2.38910   0.00000  -0.00006   0.00002  -0.00004   2.38907
   A86        2.15161   0.00001   0.00000   0.00000  -0.00001   2.15160
   A87        2.06494   0.00000   0.00000   0.00000   0.00000   2.06494
   A88        2.06526   0.00000   0.00000   0.00000  -0.00001   2.06526
   A89        1.99694   0.00000   0.00000   0.00000   0.00000   1.99695
   A90        1.90678   0.00000   0.00001   0.00001   0.00002   1.90680
   A91        1.89914   0.00000  -0.00001   0.00000  -0.00001   1.89912
   A92        1.80796   0.00000   0.00001  -0.00001   0.00000   1.80796
   A93        1.94189   0.00000  -0.00002   0.00000  -0.00001   1.94187
   A94        1.90802   0.00000   0.00001   0.00000   0.00001   1.90803
   A95        2.11027   0.00000   0.00002   0.00000   0.00001   2.11028
   A96        2.01919   0.00000   0.00000   0.00000  -0.00001   2.01918
   A97        2.15160   0.00000  -0.00001   0.00001   0.00000   2.15160
   A98        1.91123   0.00001   0.00023   0.00005   0.00028   1.91151
   A99        2.06292   0.00000   0.00000  -0.00001  -0.00001   2.06291
   A100       2.15650   0.00000  -0.00001   0.00001  -0.00001   2.15649
   A101       2.04726   0.00000  -0.00001   0.00000  -0.00001   2.04725
   A102       1.89814   0.00000   0.00001   0.00000   0.00001   1.89815
   A103       1.91281   0.00000  -0.00001   0.00000  -0.00001   1.91279
   A104       1.91286   0.00000   0.00000   0.00000   0.00000   1.91286
   A105       1.89624   0.00000   0.00000   0.00000   0.00000   1.89624
   A106       1.91666   0.00000   0.00002   0.00002   0.00003   1.91670
   A107       1.92682   0.00000  -0.00001  -0.00001  -0.00002   1.92679
   A108       1.90223   0.00000   0.00000   0.00000   0.00000   1.90223
   A109       1.90534   0.00000   0.00001   0.00000   0.00001   1.90535
   A110       1.97736   0.00000   0.00000   0.00000   0.00000   1.97736
   A111       1.87418   0.00000   0.00000   0.00000   0.00000   1.87418
   A112       1.89470   0.00000   0.00000   0.00000   0.00000   1.89470
   A113       1.90725   0.00000   0.00000   0.00000   0.00000   1.90725
   A114       1.81853   0.00000  -0.00009  -0.00005  -0.00014   1.81838
   A115       1.73750   0.00000  -0.00019  -0.00003  -0.00022   1.73728
   A116       1.61581  -0.00001  -0.00008  -0.00003  -0.00011   1.61570
   A117       1.64597   0.00001  -0.00001  -0.00005  -0.00006   1.64591
   A118       1.49431   0.00000   0.00007   0.00002   0.00009   1.49439
   A119       1.41093   0.00000   0.00021   0.00004   0.00025   1.41118
   A120       1.50823   0.00000  -0.00002   0.00001  -0.00001   1.50822
   A121       1.64532   0.00000   0.00002   0.00003   0.00004   1.64536
   A122       1.31984   0.00001   0.00007   0.00004   0.00011   1.31996
   A123       1.58778  -0.00001   0.00000  -0.00001  -0.00001   1.58778
   A124       1.43378   0.00000   0.00013   0.00002   0.00015   1.43392
   A125       1.59804  -0.00001  -0.00002   0.00006   0.00004   1.59808
   A126       1.83634   0.00000   0.00001   0.00000   0.00001   1.83635
   A127       1.93247   0.00000  -0.00002   0.00000  -0.00002   1.93245
   A128       1.92301   0.00000   0.00000   0.00001   0.00000   1.92301
   A129       1.87732   0.00000   0.00000   0.00000   0.00000   1.87733
   A130       1.90409   0.00000   0.00001   0.00000   0.00001   1.90410
   A131       1.98392   0.00000   0.00001  -0.00001  -0.00001   1.98392
   A132       1.92059   0.00000  -0.00001   0.00001   0.00000   1.92059
   A133       1.92185   0.00000   0.00000   0.00000   0.00000   1.92185
   A134       2.04295   0.00000  -0.00003  -0.00001  -0.00004   2.04291
   A135       1.85773   0.00000  -0.00002   0.00000  -0.00002   1.85772
   A136       1.85112   0.00000   0.00005  -0.00001   0.00004   1.85116
   A137       1.85961   0.00000   0.00001   0.00000   0.00001   1.85962
   A138       2.38543  -0.00001   0.00010  -0.00013  -0.00003   2.38540
   A139       2.08719   0.00000   0.00004  -0.00001   0.00003   2.08722
   A140       2.07905   0.00000   0.00000  -0.00001   0.00000   2.07905
   A141       2.11659   0.00000  -0.00004   0.00002  -0.00002   2.11657
   A142       2.09831   0.00000   0.00002  -0.00001   0.00001   2.09832
   A143       2.09199   0.00000  -0.00007  -0.00001  -0.00007   2.09192
   A144       2.07853   0.00000   0.00001   0.00001   0.00002   2.07855
   A145       1.93094   0.00000   0.00000   0.00000   0.00000   1.93094
   A146       1.93527   0.00000   0.00000   0.00001   0.00001   1.93527
   A147       1.94976   0.00000   0.00001   0.00000   0.00000   1.94977
   A148       1.88019   0.00000  -0.00001   0.00000  -0.00001   1.88018
   A149       1.88158   0.00000  -0.00001   0.00000  -0.00001   1.88157
   A150       1.88355   0.00000   0.00001   0.00000   0.00001   1.88356
   A151       3.01358   0.00000   0.00003   0.00016   0.00018   3.01377
   A152       3.22945   0.00000   0.00012  -0.00001   0.00011   3.22957
   A153       3.55602  -0.00001  -0.00028  -0.00008  -0.00036   3.55566
   A154       3.26178   0.00000  -0.00009  -0.00008  -0.00017   3.26161
   A155       3.13834   0.00000   0.00004  -0.00004   0.00000   3.13834
   A156       3.24116   0.00000  -0.00005   0.00001  -0.00004   3.24112
   A157       3.15729   0.00000   0.00004   0.00003   0.00007   3.15736
   A158       3.25479   0.00000  -0.00002   0.00000  -0.00002   3.25477
    D1        1.06730   0.00000   0.00000   0.00005   0.00005   1.06735
    D2       -3.09429   0.00000   0.00000   0.00004   0.00004  -3.09425
    D3       -1.04579   0.00000   0.00001   0.00003   0.00004  -1.04575
    D4       -1.04022   0.00000   0.00000   0.00005   0.00005  -1.04017
    D5        1.08137   0.00000   0.00001   0.00004   0.00005   1.08141
    D6        3.12987   0.00000   0.00001   0.00003   0.00004   3.12991
    D7       -3.12905   0.00000  -0.00001   0.00005   0.00004  -3.12901
    D8       -1.00746   0.00000   0.00000   0.00004   0.00004  -1.00742
    D9        1.04104   0.00000   0.00000   0.00003   0.00003   1.04107
   D10       -1.19448   0.00000  -0.00003  -0.00008  -0.00011  -1.19459
   D11        0.94921   0.00000  -0.00003  -0.00006  -0.00010   0.94912
   D12        3.00406   0.00000  -0.00003  -0.00008  -0.00011   3.00395
   D13        2.96008   0.00000  -0.00003  -0.00007  -0.00011   2.95998
   D14       -1.17941   0.00000  -0.00003  -0.00006  -0.00009  -1.17950
   D15        0.87544   0.00000  -0.00003  -0.00007  -0.00010   0.87533
   D16        0.92516   0.00000  -0.00004  -0.00007  -0.00010   0.92505
   D17        3.06885   0.00000  -0.00004  -0.00005  -0.00009   3.06876
   D18       -1.15949   0.00000  -0.00003  -0.00007  -0.00010  -1.15959
   D19       -0.47621   0.00000   0.00014   0.00030   0.00044  -0.47577
   D20        2.68265   0.00000   0.00013   0.00030   0.00043   2.68308
   D21       -2.64798   0.00000   0.00013   0.00029   0.00042  -2.64756
   D22        0.51088   0.00000   0.00012   0.00029   0.00041   0.51129
   D23        1.63650   0.00000   0.00014   0.00031   0.00045   1.63696
   D24       -1.48782   0.00000   0.00013   0.00031   0.00044  -1.48738
   D25       -3.07112   0.00000   0.00001   0.00019   0.00020  -3.07092
   D26        0.05195   0.00000   0.00002   0.00019   0.00021   0.05215
   D27        3.13906   0.00000   0.00001  -0.00017  -0.00016   3.13889
   D28        0.01466  -0.00001   0.00000  -0.00017  -0.00017   0.01448
   D29       -0.21032   0.00000  -0.00001  -0.00023  -0.00024  -0.21056
   D30       -0.17465   0.00000   0.00000  -0.00009  -0.00009  -0.17475
   D31        2.02798  -0.00001   0.00006  -0.00009  -0.00003   2.02795
   D32       -1.03794   0.00000   0.00002   0.00002   0.00005  -1.03790
   D33        1.08301   0.00000   0.00001   0.00003   0.00004   1.08306
   D34        3.10969   0.00000   0.00002   0.00003   0.00004   3.10973
   D35       -3.12914   0.00000   0.00002   0.00001   0.00003  -3.12911
   D36       -1.00819   0.00000   0.00001   0.00002   0.00003  -1.00816
   D37        1.01848   0.00000   0.00001   0.00002   0.00003   1.01851
   D38        1.06910   0.00000   0.00002   0.00002   0.00004   1.06913
   D39       -3.09313   0.00000   0.00001   0.00002   0.00003  -3.09310
   D40       -1.06646   0.00000   0.00001   0.00002   0.00003  -1.06643
   D41       -0.11190   0.00000   0.00003  -0.00012  -0.00009  -0.11199
   D42        3.00834   0.00000  -0.00001  -0.00009  -0.00010   3.00824
   D43       -2.23059   0.00000   0.00004  -0.00012  -0.00008  -2.23067
   D44        0.88965   0.00000   0.00000  -0.00009  -0.00009   0.88956
   D45        2.01941   0.00000   0.00003  -0.00012  -0.00009   2.01932
   D46       -1.14354   0.00000  -0.00001  -0.00009  -0.00010  -1.14364
   D47        3.11753   0.00000  -0.00005   0.00001  -0.00004   3.11749
   D48        0.00364   0.00000  -0.00006   0.00001  -0.00004   0.00359
   D49       -0.00554   0.00000  -0.00001  -0.00002  -0.00003  -0.00557
   D50       -3.11943   0.00000  -0.00002  -0.00001  -0.00003  -3.11946
   D51       -3.11826   0.00000   0.00003  -0.00001   0.00002  -3.11823
   D52        0.00283   0.00000   0.00006  -0.00001   0.00005   0.00288
   D53        0.00698   0.00000   0.00000   0.00002   0.00001   0.00699
   D54        3.12807   0.00000   0.00002   0.00001   0.00004   3.12810
   D55        0.00210   0.00000   0.00002   0.00001   0.00003   0.00213
   D56       -2.94182   0.00000   0.00012  -0.00001   0.00011  -2.94171
   D57        3.11882   0.00000   0.00003   0.00001   0.00004   3.11886
   D58        0.17490   0.00000   0.00013  -0.00002   0.00011   0.17501
   D59       -0.00599   0.00000   0.00001  -0.00001   0.00001  -0.00599
   D60        3.11125   0.00000  -0.00002  -0.00003  -0.00005   3.11121
   D61       -3.12702   0.00000  -0.00001   0.00000  -0.00002  -3.12703
   D62       -0.00977   0.00000  -0.00005  -0.00002  -0.00007  -0.00984
   D63        0.00241   0.00000  -0.00002   0.00000  -0.00002   0.00239
   D64        2.92784   0.00000  -0.00014   0.00001  -0.00013   2.92770
   D65       -3.11469   0.00000   0.00001   0.00002   0.00003  -3.11466
   D66       -0.18927   0.00000  -0.00011   0.00003  -0.00008  -0.18935
   D67       -1.96158   0.00000  -0.00023  -0.00012  -0.00035  -1.96193
   D68        1.16432   0.00000  -0.00027  -0.00015  -0.00042   1.16390
   D69        2.81837   0.00000  -0.00028  -0.00013  -0.00041   2.81796
   D70       -0.43642   0.00000  -0.00026  -0.00013  -0.00039  -0.43681
   D71        1.42543   0.00000  -0.00010  -0.00014  -0.00024   1.42519
   D72       -1.73186   0.00000  -0.00014  -0.00017  -0.00031  -1.73217
   D73       -0.07781   0.00000  -0.00015  -0.00015  -0.00030  -0.07811
   D74        2.95058   0.00000  -0.00013  -0.00015  -0.00028   2.95030
   D75       -1.06129   0.00000  -0.00001  -0.00002  -0.00003  -1.06132
   D76        3.09463   0.00000   0.00000  -0.00003  -0.00003   3.09460
   D77        1.07181   0.00000  -0.00001  -0.00003  -0.00004   1.07177
   D78        1.04760   0.00000  -0.00001  -0.00002  -0.00003   1.04757
   D79       -1.07966   0.00000  -0.00001  -0.00003  -0.00004  -1.07970
   D80       -3.10248   0.00000  -0.00001  -0.00003  -0.00004  -3.10253
   D81        3.13689   0.00000  -0.00002  -0.00001  -0.00003   3.13686
   D82        1.00962   0.00000  -0.00001  -0.00002  -0.00003   1.00959
   D83       -1.01320   0.00000  -0.00002  -0.00002  -0.00004  -1.01324
   D84        0.09926   0.00000  -0.00034   0.00052   0.00018   0.09944
   D85       -3.03822   0.00000  -0.00031   0.00047   0.00016  -3.03806
   D86        2.22381   0.00000  -0.00035   0.00053   0.00018   2.22399
   D87       -0.91367   0.00000  -0.00031   0.00047   0.00016  -0.91351
   D88       -2.02921   0.00000  -0.00034   0.00053   0.00019  -2.02902
   D89        1.11650   0.00000  -0.00030   0.00047   0.00017   1.11667
   D90       -3.13627   0.00000   0.00002  -0.00005  -0.00003  -3.13630
   D91       -0.00945   0.00000   0.00002  -0.00008  -0.00005  -0.00950
   D92        0.00175   0.00000  -0.00001   0.00000  -0.00001   0.00174
   D93        3.12857   0.00000  -0.00001  -0.00003  -0.00003   3.12854
   D94        3.13526   0.00000  -0.00001   0.00005   0.00004   3.13530
   D95        0.01273   0.00000  -0.00003   0.00007   0.00004   0.01278
   D96       -0.00320   0.00000   0.00001   0.00001   0.00002  -0.00317
   D97       -3.12572   0.00000  -0.00001   0.00003   0.00003  -3.12570
   D98        0.00036   0.00000   0.00000  -0.00001  -0.00001   0.00035
   D99        3.06580   0.00000  -0.00009   0.00005  -0.00004   3.06576
   D100      -3.12777   0.00000   0.00000   0.00001   0.00001  -3.12776
   D101      -0.06232   0.00000  -0.00009   0.00007  -0.00002  -0.06234
   D102       0.00359   0.00000  -0.00001  -0.00002  -0.00003   0.00356
   D103      -3.11360   0.00000  -0.00001   0.00002   0.00001  -3.11360
   D104       3.12607   0.00000   0.00001  -0.00004  -0.00003   3.12604
   D105       0.00888   0.00000   0.00001  -0.00001   0.00000   0.00888
   D106      -0.00242   0.00000   0.00001   0.00002   0.00003  -0.00239
   D107      -3.06109   0.00000   0.00011  -0.00005   0.00006  -3.06103
   D108       3.11487   0.00000   0.00000  -0.00002  -0.00001   3.11486
   D109       0.05620   0.00000   0.00010  -0.00008   0.00002   0.05622
   D110       0.32106   0.00000   0.00006   0.00008   0.00014   0.32120
   D111       1.91903   0.00000   0.00000   0.00006   0.00006   1.91909
   D112      -2.92010   0.00000   0.00011   0.00007   0.00018  -2.91992
   D113      -1.31155   0.00000   0.00007   0.00013   0.00020  -1.31135
   D114      -2.91537   0.00000  -0.00005   0.00015   0.00010  -2.91527
   D115      -1.31740   0.00000  -0.00011   0.00013   0.00002  -1.31738
   D116       0.12665   0.00000   0.00000   0.00015   0.00014   0.12680
   D117       1.73521   0.00000  -0.00004   0.00020   0.00016   1.73537
   D118       0.17662   0.00000  -0.00002   0.00013   0.00011   0.17673
   D119      -2.09955  -0.00001  -0.00009   0.00007  -0.00002  -2.09956
   D120       0.02886   0.00000  -0.00014   0.00022   0.00008   0.02894
   D121      -1.60029   0.00000  -0.00005   0.00025   0.00020  -1.60009
   D122      -3.00985   0.00000  -0.00018   0.00023   0.00004  -3.00980
   D123       1.67877   0.00001  -0.00016   0.00017   0.00001   1.67878
   D124      -2.09264  -0.00001  -0.00023   0.00014  -0.00010  -2.09274
   D125       2.56139   0.00000  -0.00014   0.00016   0.00002   2.56141
   D126       1.15183   0.00000  -0.00027   0.00015  -0.00013   1.15170
   D127      -0.44274   0.00000  -0.00025   0.00008  -0.00017  -0.44290
   D128       0.87082  -0.00001  -0.00013  -0.00011  -0.00024   0.87058
   D129      -2.28830   0.00000  -0.00009  -0.00014  -0.00023  -2.28853
   D130       0.10245   0.00000   0.00008   0.00001   0.00009   0.10254
   D131      -3.09653   0.00000  -0.00003  -0.00003  -0.00006  -3.09659
   D132      -3.02223   0.00000   0.00005   0.00003   0.00008  -3.02215
   D133       0.06198   0.00000  -0.00007   0.00000  -0.00007   0.06191
   D134      -1.11973   0.00000  -0.00005   0.00002  -0.00003  -1.11976
   D135       0.92245   0.00000  -0.00005   0.00002  -0.00003   0.92242
   D136       3.05209   0.00000  -0.00005   0.00002  -0.00003   3.05206
   D137       2.00519   0.00000  -0.00002   0.00000  -0.00002   2.00517
   D138      -2.23582   0.00000  -0.00002   0.00000  -0.00002  -2.23584
   D139      -0.10618   0.00000  -0.00001   0.00000  -0.00002  -0.10620
   D140       3.05583   0.00000   0.00013   0.00010   0.00023   3.05605
   D141       1.23986   0.00000   0.00021   0.00015   0.00036   1.24022
   D142      -1.48581   0.00000  -0.00007   0.00007   0.00000  -1.48581
   D143      -0.17976   0.00000   0.00001   0.00011   0.00012  -0.17964
   D144      -0.08595   0.00000  -0.00008   0.00012   0.00004  -0.08591
   D145      -1.57824   0.00000  -0.00001   0.00006   0.00005  -1.57818
   D146       0.43910   0.00000   0.00001   0.00005   0.00006   0.43916
   D147       2.52108   0.00000   0.00002   0.00006   0.00008   2.52116
   D148       1.62075   0.00000   0.00010   0.00010   0.00020   1.62095
   D149      -2.64510   0.00000   0.00012   0.00009   0.00021  -2.64489
   D150      -0.56312   0.00000   0.00014   0.00009   0.00023  -0.56289
   D151       0.70863   0.00000   0.00029   0.00006   0.00034   0.70897
   D152      -2.50074   0.00000   0.00030   0.00006   0.00036  -2.50038
   D153      -1.36538   0.00000   0.00027   0.00006   0.00032  -1.36506
   D154       1.70844   0.00000   0.00028   0.00005   0.00034   1.70877
   D155       2.86978   0.00000   0.00026   0.00006   0.00032   2.87010
   D156      -0.33958   0.00000   0.00027   0.00006   0.00033  -0.33925
   D157       0.86334  -0.00001  -0.00025  -0.00002  -0.00027   0.86307
   D158      -2.20519  -0.00001  -0.00026  -0.00002  -0.00028  -2.20548
   D159       0.00368   0.00000  -0.00006  -0.00001  -0.00007   0.00361
   D160      -2.93815   0.00000   0.00007   0.00001   0.00007  -2.93807
   D161       3.07571   0.00000  -0.00004  -0.00001  -0.00005   3.07566
   D162       0.13389   0.00000   0.00008   0.00001   0.00009   0.13398
   D163      -2.63968   0.00000   0.00016  -0.00005   0.00011  -2.63957
   D164       0.55916   0.00000   0.00015  -0.00002   0.00013   0.55929
   D165      -1.12481   0.00000   0.00018  -0.00004   0.00014  -1.12467
   D166       2.14051   0.00000   0.00016  -0.00004   0.00012   2.14063
   D167      -2.92000   0.00000   0.00004   0.00009   0.00012  -2.91987
   D168      -0.84934   0.00000   0.00003   0.00009   0.00011  -0.84923
   D169       1.26770   0.00000   0.00001   0.00006   0.00008   1.26778
   D170       0.41971   0.00000   0.00016   0.00010   0.00026   0.41997
   D171       2.49036   0.00000   0.00015   0.00010   0.00025   2.49061
   D172      -1.67578   0.00000   0.00014   0.00008   0.00022  -1.67557
   D173       3.13563   0.00000  -0.00022   0.00005  -0.00017   3.13545
   D174      -1.33268   0.00000  -0.00031   0.00000  -0.00031  -1.33300
   D175       1.39633   0.00000  -0.00003   0.00008   0.00005   1.39638
   D176       0.07614   0.00000  -0.00010   0.00004  -0.00006   0.07608
   D177       1.08429   0.00000  -0.00003   0.00008   0.00005   1.08435
   D178       3.12681   0.00000  -0.00005   0.00009   0.00004   3.12684
   D179      -1.02981   0.00000  -0.00006   0.00008   0.00002  -1.02978
   D180      -0.91340   0.00000  -0.00003   0.00008   0.00005  -0.91334
   D181       1.12912   0.00000  -0.00006   0.00009   0.00004   1.12915
   D182      -3.02750   0.00000  -0.00006   0.00008   0.00002  -3.02747
   D183      -3.02335   0.00000  -0.00004   0.00008   0.00004  -3.02331
   D184      -0.98084   0.00000  -0.00007   0.00009   0.00002  -0.98082
   D185       1.14573   0.00000  -0.00007   0.00008   0.00001   1.14574
   D186      -3.05916   0.00000   0.00013  -0.00004   0.00009  -3.05907
   D187      -0.97410   0.00000   0.00012  -0.00003   0.00009  -0.97401
   D188       1.12769   0.00000   0.00013  -0.00003   0.00011   1.12780
   D189      -1.05147   0.00000   0.00014  -0.00003   0.00011  -1.05136
   D190       1.03359   0.00000   0.00014  -0.00003   0.00011   1.03370
   D191       3.13538   0.00000   0.00015  -0.00003   0.00012   3.13550
   D192       1.04341   0.00000   0.00015  -0.00003   0.00012   1.04353
   D193       3.12847   0.00000   0.00015  -0.00003   0.00011   3.12858
   D194      -1.05292   0.00000   0.00016  -0.00003   0.00013  -1.05279
   D195      -2.63874   0.00000   0.00018   0.00000   0.00018  -2.63856
   D196       0.53121   0.00000   0.00013  -0.00002   0.00011   0.53132
   D197       1.49433   0.00000   0.00017  -0.00001   0.00017   1.49450
   D198      -1.61890   0.00000   0.00013  -0.00003   0.00010  -1.61881
   D199      -0.48012   0.00000   0.00017  -0.00001   0.00016  -0.47995
   D200       2.68983   0.00000   0.00012  -0.00003   0.00009   2.68993
   D201      -3.03323   0.00000   0.00017  -0.00001   0.00016  -3.03306
   D202       0.07938   0.00000   0.00022   0.00001   0.00023   0.07961
   D203       0.01715   0.00000   0.00007   0.00003   0.00010   0.01726
   D204       2.97590   0.00000  -0.00012  -0.00001  -0.00013   2.97577
   D205      -3.09559   0.00000   0.00003   0.00000   0.00003  -3.09556
   D206      -0.13684   0.00000  -0.00017  -0.00003  -0.00020  -0.13704
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.006189     0.001800     NO 
 RMS     Displacement     0.001433     0.001200     NO 
 Predicted change in Energy=-2.219647D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.625690   -1.234951    0.937050
      2          6           0        6.130633   -0.056683    0.077414
      3          6           0        5.179549    1.157813    0.096068
      4          6           0        3.851613    0.901673   -0.613901
      5          8           0        3.729289    0.064629   -1.553139
      6          8           0        2.819634    1.651760   -0.177756
      7          6           0        2.518411   -4.903665   -1.633644
      8          6           0        1.256529   -4.902065   -2.522306
      9          6           0        0.387024   -3.695769   -2.288665
     10          6           0        0.450142   -2.668502   -1.361307
     11          7           0       -0.731530   -3.392345   -3.085717
     12          6           0       -1.292049   -2.221460   -2.638975
     13          7           0       -0.595969   -1.760566   -1.591266
     14          6           0       -4.497850   -3.440408    2.492713
     15          6           0       -4.838834   -1.952026    2.715419
     16          6           0       -3.922719   -1.023229    1.963562
     17          6           0       -2.910968   -1.248389    1.042860
     18          7           0       -3.966270    0.373743    2.109891
     19          6           0       -3.006242    0.936118    1.301489
     20          7           0       -2.352151   -0.025839    0.641006
     21          1           0        4.659669   -1.598620    0.563338
     22          1           0        5.506136   -0.935629    1.989253
     23          1           0        6.333214   -2.073582    0.909237
     24          1           0        7.119858    0.262201    0.435746
     25          1           0        6.250066   -0.391253   -0.960241
     26          1           0        4.968272    1.486176    1.121793
     27          1           0        5.655349    2.009867   -0.413950
     28          1           0        3.132729   -4.014996   -1.819402
     29          1           0        3.127538   -5.789684   -1.844174
     30          1           0        2.253955   -4.923682   -0.569115
     31          1           0        1.560817   -4.932180   -3.579397
     32          1           0        0.678325   -5.820163   -2.337210
     33          1           0        1.164867   -2.498432   -0.574152
     34          1           0       -1.056791   -3.939799   -3.872514
     35          1           0       -2.147093   -1.737911   -3.082316
     36          1           0       -4.587032   -3.714717    1.434334
     37          1           0       -3.476846   -3.666785    2.822640
     38          1           0       -5.185888   -4.075321    3.061638
     39          1           0       -4.785605   -1.726722    3.791261
     40          1           0       -5.880885   -1.770359    2.411464
     41          1           0       -2.544167   -2.184990    0.658018
     42          1           0       -4.590880    0.880607    2.724180
     43          1           0       -2.794159    1.989947    1.227533
     44          8           0        0.909309    0.985583   -1.514072
     45          1           0        1.383595    0.438466   -2.176093
     46          1           0        1.837005    1.376312   -0.797026
     47          6           0       -2.794462    1.970358   -2.322085
     48          8           0       -2.125952    0.904612   -2.152397
     49          7           0       -2.219158    3.206139   -2.256543
     50          6           0       -0.776682    3.414396   -2.111917
     51          6           0       -0.291364    3.505344   -0.658763
     52          8           0       -0.763077    2.730809    0.239940
     53          7           0        0.706594    4.387468   -0.428375
     54          1           0       -0.242485    2.539025   -2.508361
     55          1           0       -0.489104    4.303982   -2.683261
     56          1           0       -2.814287    4.019488   -2.361629
     57          1           0        1.061980    4.924287   -1.211915
     58          6           0        1.471526    4.442980    0.832763
     59          1           0        2.050876    5.370382    0.852114
     60          1           0        0.780265    4.444321    1.681693
     61          1           0        2.147268    3.581099    0.891414
     62          6           0       -4.278046    1.914835   -2.631436
     63          1           0       -4.422074    1.425031   -3.601580
     64          1           0       -4.779777    1.300257   -1.877079
     65          1           0       -4.750307    2.901824   -2.665923
     66         30           0       -0.681648    0.115630   -0.657975
     67          6           0        1.886493   -0.373527    4.487554
     68          1           0        2.124575    0.689718    4.650030
     69          1           0        2.706195   -0.928307    4.962988
     70          6           0        1.905631   -0.714212    2.979333
     71          1           0        2.912085   -0.546640    2.567671
     72          1           0        1.682495   -1.776601    2.830133
     73          8           0        0.502492   -0.484536    1.017754
     74          6           0        0.948759    0.060367    2.081879
     75          7           0        0.614515    1.330292    2.415092
     76          1           0        1.008430    1.760127    3.240633
     77          1           0        0.092205    1.911779    1.751067
     78          6           0        0.558715   -0.735170    5.187995
     79          1           0        0.356494   -1.810820    5.102208
     80          1           0        0.599692   -0.487157    6.255695
     81          1           0       -0.291905   -0.197523    4.748668
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935354      0.0764076      0.0697164
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.5787923190 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118768.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000124   -0.000032   -0.000002 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98560742     A.U. after    7 cycles
            NFock=  7  Conv=0.41D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118768.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002762    0.000001090   -0.000001911
      3        6          -0.000001796   -0.000002424    0.000005350
      4        6          -0.000002083    0.000001109    0.000005326
      5        8          -0.000003978   -0.000004687   -0.000006050
      6        8          -0.000010132   -0.000001439   -0.000008826
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000552   -0.000000820    0.000000711
      9        6          -0.000000877    0.000000131    0.000002602
     10        6          -0.000000750    0.000005118   -0.000008857
     11        7          -0.000000415    0.000000704    0.000000588
     12        6          -0.000004137   -0.000006651   -0.000001465
     13        7           0.000020112    0.000009401    0.000013281
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000357   -0.000000057    0.000001078
     16        6          -0.000000925    0.000003633   -0.000004614
     17        6           0.000001600   -0.000002352    0.000003199
     18        7          -0.000001035   -0.000001941    0.000000827
     19        6          -0.000002401   -0.000001796    0.000000880
     20        7           0.000003144    0.000001967    0.000002000
     21        1          -0.000002130    0.000000690   -0.000000378
     22        1          -0.000000213   -0.000000319   -0.000000094
     23        1          -0.000000819    0.000000257   -0.000000353
     24        1          -0.000000572    0.000000500   -0.000000218
     25        1          -0.000000456   -0.000000979   -0.000000092
     26        1          -0.000000103    0.000000140   -0.000001296
     27        1           0.000001723    0.000001595   -0.000002083
     28        1           0.000000119    0.000000309   -0.000000222
     29        1           0.000000484    0.000000361   -0.000000192
     30        1           0.000000108   -0.000000010   -0.000000134
     31        1          -0.000000214   -0.000000384   -0.000000421
     32        1           0.000000311    0.000000445   -0.000000709
     33        1          -0.000001957   -0.000000769    0.000001740
     34        1           0.000000296    0.000000032   -0.000000119
     35        1          -0.000000594    0.000000013    0.000000174
     36        1           0.000000268   -0.000000280   -0.000000123
     37        1           0.000000635    0.000000543    0.000000332
     38        1           0.000000552    0.000000269    0.000000230
     39        1           0.000001290    0.000001084    0.000000030
     40        1          -0.000000180   -0.000001023    0.000001200
     41        1          -0.000000302    0.000000633   -0.000000689
     42        1          -0.000000068   -0.000000435    0.000000140
     43        1           0.000000530    0.000000334   -0.000001078
     44        8          -0.000018191   -0.000002728   -0.000018556
     45        1           0.000011398   -0.000001042    0.000005694
     46        1           0.000018839    0.000002985    0.000016227
     47        6          -0.000002453    0.000007312    0.000003341
     48        8          -0.000000448   -0.000008352   -0.000004040
     49        7           0.000002474   -0.000003175   -0.000000323
     50        6          -0.000000081    0.000001417   -0.000002786
     51        6          -0.000002461    0.000009778   -0.000002784
     52        8          -0.000000138   -0.000001878   -0.000002681
     53        7           0.000002346   -0.000003879    0.000000343
     54        1          -0.000001713   -0.000001660    0.000001016
     55        1           0.000000162   -0.000001172    0.000002223
     56        1           0.000000097    0.000000239   -0.000001069
     57        1           0.000000209   -0.000001198    0.000000832
     58        6          -0.000004602    0.000006414   -0.000003051
     59        1           0.000003044    0.000000309    0.000000680
     60        1          -0.000000039   -0.000002597    0.000000229
     61        1           0.000002793   -0.000002417   -0.000000077
     62        6           0.000000580   -0.000000965    0.000000421
     63        1          -0.000000604    0.000000141   -0.000000142
     64        1          -0.000000166   -0.000000025    0.000000137
     65        1          -0.000000027    0.000000010   -0.000000348
     66       30           0.000000042   -0.000003440    0.000008495
     67        6          -0.000006722    0.000005949    0.000001499
     68        1           0.000000471   -0.000007253    0.000000638
     69        1           0.000001521    0.000002195   -0.000000906
     70        6          -0.000003192   -0.000007844    0.000001133
     71        1           0.000004128    0.000002029   -0.000000703
     72        1           0.000001798    0.000003535   -0.000003156
     73        8          -0.000009268   -0.000001685   -0.000003688
     74        6           0.000004163    0.000004380   -0.000003083
     75        7           0.000005503    0.000011924    0.000003196
     76        1           0.000000999   -0.000001710    0.000003531
     77        1          -0.000006664   -0.000007273   -0.000005030
     78        6           0.000003449   -0.000005879   -0.000001020
     79        1          -0.000001335    0.000005537   -0.000000534
     80        1           0.000000867    0.000000250    0.000004196
     81        1          -0.000002433   -0.000000993   -0.000001760
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020112 RMS     0.000004138

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000013520 RMS     0.000002411
 Search for a local minimum.
 Step number  60 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58   59   60
 DE=  8.31D-07 DEPred=-2.22D-08 R=-3.74D+01
 Trust test=-3.74D+01 RLast= 2.91D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  0
 ITU= -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00064   0.00071   0.00154   0.00187   0.00214
     Eigenvalues ---    0.00230   0.00231   0.00233   0.00246   0.00282
     Eigenvalues ---    0.00358   0.00383   0.00419   0.00462   0.00481
     Eigenvalues ---    0.00551   0.00589   0.00771   0.01007   0.01043
     Eigenvalues ---    0.01156   0.01241   0.01337   0.01380   0.01501
     Eigenvalues ---    0.01524   0.01701   0.01802   0.01805   0.01903
     Eigenvalues ---    0.01913   0.01986   0.02012   0.02152   0.02176
     Eigenvalues ---    0.02231   0.02248   0.02390   0.02395   0.02579
     Eigenvalues ---    0.02856   0.03161   0.03276   0.03453   0.03485
     Eigenvalues ---    0.03635   0.03708   0.03846   0.03877   0.03949
     Eigenvalues ---    0.04088   0.04135   0.04305   0.04428   0.04540
     Eigenvalues ---    0.04730   0.04826   0.05040   0.05190   0.05349
     Eigenvalues ---    0.05385   0.05401   0.05412   0.05419   0.05442
     Eigenvalues ---    0.05485   0.05500   0.05519   0.05530   0.05725
     Eigenvalues ---    0.05929   0.06087   0.06596   0.06893   0.06933
     Eigenvalues ---    0.07273   0.07494   0.07560   0.07756   0.07950
     Eigenvalues ---    0.08333   0.08358   0.08574   0.09201   0.09363
     Eigenvalues ---    0.09396   0.09457   0.09491   0.09648   0.09821
     Eigenvalues ---    0.09990   0.10236   0.10293   0.10587   0.11911
     Eigenvalues ---    0.12198   0.12423   0.12565   0.12891   0.12905
     Eigenvalues ---    0.13188   0.13331   0.13620   0.14430   0.14572
     Eigenvalues ---    0.15232   0.15733   0.15800   0.15894   0.15955
     Eigenvalues ---    0.15964   0.15974   0.15986   0.15993   0.15994
     Eigenvalues ---    0.15996   0.15998   0.15998   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16007   0.16018   0.16026
     Eigenvalues ---    0.16030   0.16066   0.16075   0.16134   0.16167
     Eigenvalues ---    0.16187   0.16257   0.16411   0.17180   0.18282
     Eigenvalues ---    0.20337   0.20617   0.21016   0.21253   0.21846
     Eigenvalues ---    0.22091   0.22177   0.22480   0.22649   0.22892
     Eigenvalues ---    0.22930   0.23049   0.23478   0.23562   0.24020
     Eigenvalues ---    0.24414   0.24562   0.24903   0.25024   0.25963
     Eigenvalues ---    0.27110   0.27909   0.27986   0.28071   0.28231
     Eigenvalues ---    0.28402   0.28567   0.29289   0.29644   0.29788
     Eigenvalues ---    0.30738   0.31686   0.31928   0.32335   0.33567
     Eigenvalues ---    0.33590   0.33644   0.33670   0.33687   0.33756
     Eigenvalues ---    0.33767   0.33784   0.33865   0.33987   0.33999
     Eigenvalues ---    0.34036   0.34041   0.34053   0.34075   0.34094
     Eigenvalues ---    0.34132   0.34146   0.34168   0.34178   0.34273
     Eigenvalues ---    0.34287   0.34305   0.34309   0.34354   0.34737
     Eigenvalues ---    0.35334   0.35560   0.36283   0.36304   0.36319
     Eigenvalues ---    0.36349   0.37019   0.37143   0.37176   0.37248
     Eigenvalues ---    0.37291   0.37352   0.37805   0.39290   0.39757
     Eigenvalues ---    0.40513   0.42417   0.42780   0.45164   0.45280
     Eigenvalues ---    0.45474   0.45600   0.45607   0.45624   0.47899
     Eigenvalues ---    0.48275   0.48730   0.49115   0.49197   0.49904
     Eigenvalues ---    0.52086   0.54887   0.55415   0.56205   0.56442
     Eigenvalues ---    0.71257   0.72894   0.74997   0.791061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59   58   57   56
 RFO step:  Lambda=-6.11109892D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39363   -0.19025   -0.40853    0.17764    0.02751
 Iteration  1 RMS(Cart)=  0.00110268 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91671   0.00000   0.00000   0.00000   0.00000   2.91671
    R2        2.07450   0.00000   0.00000   0.00000   0.00000   2.07449
    R3        2.07957   0.00000   0.00000   0.00000   0.00000   2.07957
    R4        2.07411   0.00000   0.00000   0.00000   0.00000   2.07411
    R5        2.91527   0.00000  -0.00001   0.00000  -0.00001   2.91526
    R6        2.07754   0.00000   0.00000   0.00000   0.00000   2.07755
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88645   0.00000   0.00000   0.00000   0.00000   2.88645
    R9        2.07403   0.00000   0.00000   0.00000   0.00000   2.07403
   R10        2.08085   0.00000   0.00000   0.00000   0.00000   2.08085
   R11        2.38867   0.00000   0.00000   0.00002   0.00003   2.38870
   R12        2.54786   0.00000   0.00000  -0.00002  -0.00002   2.54784
   R13        4.64046   0.00001  -0.00018  -0.00032  -0.00050   4.63996
   R14        2.25577   0.00001   0.00006   0.00040   0.00046   2.25623
   R15        2.91660   0.00000   0.00000   0.00000   0.00000   2.91660
   R16        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
   R17        2.07043   0.00000   0.00000   0.00000   0.00000   2.07043
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84451   0.00000   0.00000   0.00000   0.00000   2.84451
   R20        2.07951   0.00000   0.00000   0.00000   0.00000   2.07951
   R21        2.07997   0.00000   0.00000   0.00000   0.00000   2.07997
   R22        2.61797   0.00000   0.00000   0.00000   0.00000   2.61798
   R23        2.65809   0.00000   0.00000   0.00000   0.00000   2.65808
   R24        2.65342   0.00000   0.00000   0.00001   0.00001   2.65343
   R25        2.03474   0.00000   0.00000   0.00000   0.00000   2.03474
   R26        2.59432   0.00000   0.00000   0.00000   0.00001   2.59433
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53156   0.00000  -0.00001   0.00000  -0.00001   2.53155
   R29        2.03659   0.00000   0.00000   0.00000   0.00000   2.03658
   R30        3.96324   0.00000   0.00003   0.00002   0.00005   3.96329
   R31        2.91603   0.00000   0.00000   0.00000   0.00000   2.91603
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07229   0.00000   0.00000   0.00000   0.00000   2.07229
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84542   0.00000   0.00000   0.00000   0.00000   2.84541
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07958
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61986   0.00000   0.00000   0.00000   0.00000   2.61986
   R39        2.65561   0.00000   0.00000   0.00000   0.00000   2.65562
   R40        2.65127   0.00000   0.00000   0.00000   0.00000   2.65128
   R41        2.03518   0.00000   0.00000   0.00000   0.00000   2.03518
   R42        2.59893   0.00000   0.00000   0.00000   0.00000   2.59892
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52788   0.00000  -0.00001   0.00000  -0.00001   2.52787
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00780   0.00000  -0.00010  -0.00001  -0.00011   4.00769
   R47        1.85401   0.00000   0.00000   0.00001   0.00000   1.85401
   R48        2.33551  -0.00001  -0.00017  -0.00034  -0.00051   2.33500
   R49        3.78930   0.00000   0.00000   0.00006   0.00007   3.78936
   R50        2.39892   0.00000   0.00001   0.00000   0.00000   2.39893
   R51        2.57892   0.00000   0.00000   0.00000  -0.00001   2.57892
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20089  -0.00001   0.00000  -0.00006  -0.00006   4.20083
   R54        2.76767   0.00000   0.00001   0.00001   0.00002   2.76769
   R55        1.91484   0.00000   0.00000   0.00000   0.00000   1.91484
   R56        2.90026   0.00000   0.00000   0.00000   0.00000   2.90026
   R57        2.07768   0.00000   0.00000   0.00000   0.00000   2.07768
   R58        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R59        2.41270   0.00000  -0.00001   0.00001   0.00000   2.41270
   R60        2.55438   0.00000   0.00001   0.00000   0.00000   2.55438
   R61        5.22742   0.00001  -0.00033  -0.00050  -0.00083   5.22659
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78930   0.00000   0.00001   0.00000   0.00001   2.78930
   R64        2.06672   0.00000   0.00000   0.00000   0.00000   2.06672
   R65        2.06882   0.00000   0.00000   0.00000   0.00000   2.06882
   R66        2.07260   0.00000   0.00000   0.00000   0.00001   2.07260
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.03997   0.00001   0.00003   0.00006   0.00009   4.04007
   R71        2.08176  -0.00001  -0.00001   0.00000  -0.00001   2.08175
   R72        2.07503   0.00000   0.00000   0.00000  -0.00001   2.07502
   R73        2.92216   0.00000  -0.00001   0.00000   0.00000   2.92215
   R74        2.91802   0.00000  -0.00001   0.00000  -0.00001   2.91802
   R75        2.07912   0.00000   0.00000   0.00000   0.00000   2.07912
   R76        2.07071   0.00000   0.00000   0.00000   0.00000   2.07071
   R77        2.87897   0.00000  -0.00001   0.00000   0.00000   2.87896
   R78        2.41148   0.00000   0.00001   0.00000   0.00001   2.41149
   R79        2.56018   0.00000   0.00000   0.00000   0.00000   2.56019
   R80        1.90988   0.00000  -0.00001   0.00000  -0.00001   1.90987
   R81        1.93811  -0.00001  -0.00001  -0.00001  -0.00002   1.93809
   R82        2.07463  -0.00001  -0.00001   0.00000  -0.00001   2.07463
   R83        2.07283   0.00000  -0.00001   0.00000  -0.00001   2.07282
   R84        2.07494   0.00000   0.00000   0.00000   0.00000   2.07493
    A1        1.92963   0.00000   0.00000   0.00000   0.00000   1.92962
    A2        1.93953   0.00000   0.00000   0.00000   0.00000   1.93953
    A3        1.93723   0.00000   0.00000   0.00000   0.00000   1.93723
    A4        1.89653   0.00000   0.00000   0.00000   0.00000   1.89653
    A5        1.88127   0.00000   0.00000   0.00000   0.00000   1.88127
    A6        1.87768   0.00000   0.00000   0.00000   0.00000   1.87768
    A7        1.97421   0.00000   0.00000   0.00001   0.00001   1.97422
    A8        1.91162   0.00000   0.00000   0.00000   0.00000   1.91162
    A9        1.90677   0.00000   0.00000  -0.00001  -0.00001   1.90676
   A10        1.89910   0.00000   0.00000  -0.00001   0.00000   1.89910
   A11        1.89518   0.00000   0.00000   0.00000   0.00001   1.89519
   A12        1.87430   0.00000   0.00000   0.00000   0.00000   1.87430
   A13        1.98051   0.00000   0.00002   0.00002   0.00004   1.98055
   A14        1.94498   0.00000  -0.00001   0.00000  -0.00001   1.94497
   A15        1.91472   0.00000   0.00001   0.00000   0.00002   1.91474
   A16        1.89358   0.00000  -0.00001  -0.00001  -0.00002   1.89356
   A17        1.86516   0.00000   0.00000   0.00000  -0.00001   1.86515
   A18        1.85933   0.00000  -0.00001  -0.00001  -0.00002   1.85930
   A19        2.14189   0.00000   0.00002  -0.00002   0.00000   2.14189
   A20        2.00621   0.00000  -0.00001   0.00001   0.00000   2.00621
   A21        2.13495   0.00000  -0.00001   0.00001   0.00000   2.13495
   A22        1.75191   0.00000   0.00001   0.00005   0.00006   1.75197
   A23        1.91121   0.00000  -0.00003  -0.00005  -0.00007   1.91113
   A24        1.93883   0.00000   0.00000   0.00000   0.00001   1.93884
   A25        1.92277   0.00000   0.00000   0.00000   0.00000   1.92278
   A26        1.94082   0.00000   0.00000   0.00000   0.00000   1.94081
   A27        1.88753   0.00000   0.00001   0.00000   0.00001   1.88754
   A28        1.89053   0.00000   0.00000   0.00000  -0.00001   1.89052
   A29        1.88149   0.00000   0.00000   0.00000   0.00000   1.88149
   A30        1.96465   0.00000  -0.00001   0.00000   0.00000   1.96464
   A31        1.90392   0.00000   0.00001   0.00000   0.00001   1.90393
   A32        1.90902   0.00000   0.00000   0.00000   0.00000   1.90901
   A33        1.90791   0.00000   0.00001   0.00000   0.00001   1.90792
   A34        1.91655   0.00000   0.00000   0.00000   0.00000   1.91655
   A35        1.85873   0.00000   0.00000   0.00000   0.00000   1.85873
   A36        2.30747   0.00000  -0.00001   0.00000  -0.00001   2.30745
   A37        2.14632   0.00000   0.00001   0.00000   0.00001   2.14634
   A38        1.82925   0.00000   0.00000   0.00000   0.00000   1.82925
   A39        1.91336   0.00000   0.00000   0.00000   0.00000   1.91336
   A40        2.26104   0.00000  -0.00001   0.00000  -0.00002   2.26102
   A41        2.10846   0.00000   0.00001   0.00001   0.00002   2.10848
   A42        1.90103   0.00000   0.00000   0.00000   0.00000   1.90103
   A43        2.18870   0.00000   0.00000   0.00000   0.00000   2.18871
   A44        2.19325   0.00000   0.00000   0.00000   0.00000   2.19325
   A45        1.91323   0.00000   0.00000   0.00000   0.00000   1.91323
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   A49        2.13651  -0.00001  -0.00008  -0.00005  -0.00013   2.13639
   A50        2.25826   0.00001   0.00007   0.00007   0.00014   2.25840
   A51        1.94172   0.00000   0.00000   0.00000   0.00000   1.94172
   A52        1.94060   0.00000   0.00000   0.00000   0.00000   1.94060
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   A58        1.90486   0.00000   0.00000   0.00001   0.00000   1.90486
   A59        1.90559   0.00000   0.00001  -0.00001   0.00000   1.90559
   A60        1.90968   0.00000   0.00000   0.00000   0.00000   1.90969
   A61        1.91383   0.00000   0.00000   0.00000   0.00000   1.91383
   A62        1.85668   0.00000   0.00000   0.00000   0.00000   1.85668
   A63        2.31236   0.00000  -0.00001   0.00000  -0.00001   2.31235
   A64        2.14402   0.00000   0.00001   0.00000   0.00001   2.14403
   A65        1.82680   0.00000   0.00000   0.00000   0.00000   1.82680
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   A67        2.24863   0.00000   0.00001   0.00000   0.00001   2.24864
   A68        2.11742   0.00000  -0.00001   0.00000  -0.00001   2.11741
   A69        1.90038   0.00000   0.00000   0.00000   0.00000   1.90038
   A70        2.18971   0.00000   0.00000   0.00000   0.00000   2.18970
   A71        2.19292   0.00000   0.00001   0.00000   0.00001   2.19293
   A72        1.91505   0.00000   0.00000   0.00000   0.00000   1.91506
   A73        2.18667   0.00000  -0.00001  -0.00001  -0.00001   2.18666
   A74        2.18118   0.00000   0.00000   0.00001   0.00001   2.18119
   A75        1.86549   0.00000   0.00000   0.00000   0.00000   1.86549
   A76        2.14991   0.00000  -0.00003   0.00002  -0.00001   2.14990
   A77        2.26476   0.00000   0.00002  -0.00001   0.00001   2.26476
   A78        1.77718   0.00000   0.00001   0.00003   0.00004   1.77723
   A79        2.01496  -0.00001  -0.00002  -0.00002  -0.00004   2.01492
   A80        2.07718   0.00001   0.00008   0.00000   0.00008   2.07725
   A81        1.95573   0.00000   0.00001   0.00004   0.00004   1.95577
   A82        2.13152   0.00000   0.00001   0.00000   0.00001   2.13153
   A83        2.10797   0.00000  -0.00001   0.00000  -0.00001   2.10796
   A84        2.04357   0.00000   0.00000   0.00000   0.00000   2.04357
   A85        2.38907   0.00000  -0.00003   0.00005   0.00002   2.38909
   A86        2.15160   0.00000   0.00001   0.00000   0.00000   2.15161
   A87        2.06494   0.00000   0.00000   0.00000   0.00000   2.06494
   A88        2.06526   0.00000  -0.00001   0.00000  -0.00001   2.06525
   A89        1.99695   0.00000  -0.00001   0.00000  -0.00001   1.99694
   A90        1.90680   0.00000   0.00001   0.00000   0.00001   1.90681
   A91        1.89912   0.00000  -0.00001  -0.00001  -0.00001   1.89911
   A92        1.80796   0.00000   0.00000   0.00001   0.00001   1.80797
   A93        1.94187   0.00000   0.00000   0.00000   0.00001   1.94188
   A94        1.90803   0.00000   0.00000  -0.00001  -0.00001   1.90802
   A95        2.11028   0.00000   0.00000  -0.00001  -0.00001   2.11027
   A96        2.01918   0.00000   0.00000   0.00000   0.00001   2.01919
   A97        2.15160   0.00000  -0.00001   0.00001   0.00000   2.15160
   A98        1.91151   0.00000   0.00010   0.00012   0.00022   1.91173
   A99        2.06291   0.00000   0.00000  -0.00001  -0.00001   2.06290
   A100       2.15649   0.00000  -0.00001   0.00001   0.00000   2.15649
   A101       2.04725   0.00000   0.00000  -0.00001  -0.00001   2.04724
   A102       1.89815   0.00000   0.00000   0.00000   0.00001   1.89816
   A103       1.91279   0.00000  -0.00001  -0.00001  -0.00002   1.91277
   A104       1.91286   0.00000   0.00000  -0.00001  -0.00002   1.91284
   A105       1.89624   0.00000   0.00001   0.00000   0.00001   1.89624
   A106       1.91670   0.00000   0.00003   0.00002   0.00005   1.91675
   A107       1.92679   0.00000  -0.00002   0.00000  -0.00002   1.92677
   A108       1.90223   0.00000   0.00000   0.00000  -0.00001   1.90223
   A109       1.90535   0.00000   0.00000   0.00000   0.00001   1.90536
   A110       1.97736   0.00000   0.00000   0.00000   0.00000   1.97736
   A111       1.87418   0.00000   0.00000   0.00000   0.00000   1.87418
   A112       1.89470   0.00000   0.00000   0.00000   0.00000   1.89470
   A113       1.90725   0.00000   0.00000   0.00000   0.00000   1.90725
   A114       1.81838   0.00000  -0.00006  -0.00001  -0.00008   1.81830
   A115       1.73728   0.00000  -0.00007  -0.00006  -0.00013   1.73715
   A116       1.61570   0.00000  -0.00008  -0.00005  -0.00012   1.61558
   A117       1.64591   0.00001   0.00006  -0.00006   0.00001   1.64591
   A118       1.49439   0.00000   0.00006   0.00004   0.00010   1.49450
   A119       1.41118   0.00000   0.00010   0.00005   0.00015   1.41133
   A120       1.50822   0.00000   0.00000   0.00002   0.00003   1.50825
   A121       1.64536   0.00000   0.00004   0.00004   0.00007   1.64544
   A122       1.31996   0.00001   0.00004   0.00003   0.00007   1.32002
   A123       1.58778  -0.00001  -0.00008  -0.00005  -0.00013   1.58764
   A124       1.43392   0.00000   0.00007   0.00002   0.00009   1.43401
   A125       1.59808   0.00000  -0.00005   0.00009   0.00003   1.59811
   A126       1.83635   0.00000   0.00000   0.00000   0.00000   1.83635
   A127       1.93245   0.00000   0.00000   0.00001   0.00001   1.93246
   A128       1.92301   0.00000   0.00001   0.00000   0.00001   1.92302
   A129       1.87733   0.00000   0.00001   0.00000   0.00001   1.87734
   A130       1.90410   0.00000   0.00000   0.00000   0.00000   1.90410
   A131       1.98392   0.00000  -0.00002   0.00000  -0.00002   1.98390
   A132       1.92059   0.00000   0.00001   0.00000   0.00001   1.92060
   A133       1.92185   0.00000  -0.00001   0.00000  -0.00001   1.92184
   A134       2.04291   0.00001  -0.00001   0.00000   0.00000   2.04291
   A135       1.85772   0.00000   0.00000   0.00001   0.00000   1.85772
   A136       1.85116   0.00000   0.00001   0.00000   0.00000   1.85116
   A137       1.85962   0.00000   0.00000   0.00000   0.00001   1.85963
   A138       2.38540  -0.00001   0.00005  -0.00007  -0.00002   2.38539
   A139       2.08722  -0.00001   0.00000   0.00000   0.00000   2.08721
   A140       2.07905   0.00000   0.00001   0.00000   0.00001   2.07906
   A141       2.11657   0.00000  -0.00001   0.00000  -0.00001   2.11656
   A142       2.09832   0.00000   0.00000   0.00000   0.00000   2.09832
   A143       2.09192   0.00000  -0.00004   0.00000  -0.00004   2.09188
   A144       2.07855   0.00000   0.00001   0.00000   0.00001   2.07856
   A145       1.93094   0.00000  -0.00001   0.00000  -0.00001   1.93093
   A146       1.93527   0.00000   0.00001   0.00000   0.00001   1.93528
   A147       1.94977   0.00000   0.00000   0.00000   0.00000   1.94977
   A148       1.88018   0.00000   0.00000   0.00000   0.00000   1.88019
   A149       1.88157   0.00000  -0.00001   0.00000   0.00000   1.88156
   A150       1.88356   0.00000   0.00000   0.00000   0.00000   1.88356
   A151       3.01377   0.00000   0.00000  -0.00008  -0.00008   3.01369
   A152       3.22957  -0.00001   0.00003   0.00004   0.00007   3.22964
   A153       3.55566   0.00000  -0.00013  -0.00007  -0.00020   3.55546
   A154       3.26161   0.00000  -0.00002  -0.00010  -0.00012   3.26149
   A155       3.13834   0.00000   0.00003   0.00001   0.00003   3.13837
   A156       3.24112   0.00000   0.00001   0.00003   0.00004   3.24116
   A157       3.15736   0.00000   0.00006   0.00006   0.00012   3.15748
   A158       3.25477   0.00000  -0.00006  -0.00004  -0.00010   3.25468
    D1        1.06735   0.00000   0.00005   0.00005   0.00010   1.06745
    D2       -3.09425   0.00000   0.00005   0.00005   0.00010  -3.09415
    D3       -1.04575   0.00000   0.00005   0.00004   0.00009  -1.04566
    D4       -1.04017   0.00000   0.00005   0.00004   0.00010  -1.04007
    D5        1.08141   0.00000   0.00005   0.00004   0.00010   1.08151
    D6        3.12991   0.00000   0.00005   0.00004   0.00009   3.13000
    D7       -3.12901   0.00000   0.00005   0.00005   0.00010  -3.12891
    D8       -1.00742   0.00000   0.00005   0.00004   0.00010  -1.00732
    D9        1.04107   0.00000   0.00005   0.00004   0.00009   1.04116
   D10       -1.19459   0.00000   0.00005   0.00003   0.00008  -1.19452
   D11        0.94912   0.00000   0.00004   0.00003   0.00007   0.94919
   D12        3.00395   0.00000   0.00003   0.00002   0.00005   3.00400
   D13        2.95998   0.00000   0.00005   0.00003   0.00008   2.96005
   D14       -1.17950   0.00000   0.00004   0.00003   0.00007  -1.17943
   D15        0.87533   0.00000   0.00003   0.00002   0.00005   0.87538
   D16        0.92505   0.00000   0.00004   0.00003   0.00008   0.92513
   D17        3.06876   0.00000   0.00004   0.00003   0.00007   3.06883
   D18       -1.15959   0.00000   0.00003   0.00002   0.00005  -1.15954
   D19       -0.47577   0.00000   0.00021   0.00021   0.00042  -0.47535
   D20        2.68308   0.00000   0.00017   0.00024   0.00042   2.68350
   D21       -2.64756   0.00000   0.00021   0.00021   0.00042  -2.64714
   D22        0.51129   0.00000   0.00018   0.00024   0.00042   0.51171
   D23        1.63696   0.00000   0.00023   0.00023   0.00046   1.63742
   D24       -1.48738   0.00000   0.00020   0.00026   0.00046  -1.48692
   D25       -3.07092   0.00000   0.00007   0.00015   0.00022  -3.07070
   D26        0.05215   0.00000   0.00011   0.00012   0.00022   0.05238
   D27        3.13889   0.00000  -0.00005  -0.00016  -0.00020   3.13869
   D28        0.01448   0.00000  -0.00008  -0.00013  -0.00021   0.01427
   D29       -0.21056   0.00000  -0.00009  -0.00006  -0.00016  -0.21071
   D30       -0.17475   0.00000   0.00002   0.00007   0.00008  -0.17466
   D31        2.02795   0.00000   0.00005   0.00004   0.00009   2.02804
   D32       -1.03790   0.00000   0.00003   0.00002   0.00004  -1.03785
   D33        1.08306   0.00000   0.00003   0.00002   0.00006   1.08311
   D34        3.10973   0.00000   0.00003   0.00002   0.00005   3.10978
   D35       -3.12911   0.00000   0.00001   0.00001   0.00003  -3.12908
   D36       -1.00816   0.00000   0.00002   0.00002   0.00004  -1.00812
   D37        1.01851   0.00000   0.00002   0.00002   0.00004   1.01855
   D38        1.06913   0.00000   0.00002   0.00002   0.00003   1.06917
   D39       -3.09310   0.00000   0.00003   0.00002   0.00005  -3.09305
   D40       -1.06643   0.00000   0.00003   0.00002   0.00004  -1.06638
   D41       -0.11199   0.00000  -0.00016   0.00006  -0.00010  -0.11209
   D42        3.00824   0.00000  -0.00011   0.00005  -0.00006   3.00818
   D43       -2.23067   0.00000  -0.00017   0.00006  -0.00011  -2.23078
   D44        0.88956   0.00000  -0.00012   0.00005  -0.00007   0.88949
   D45        2.01932   0.00000  -0.00017   0.00006  -0.00011   2.01920
   D46       -1.14364   0.00000  -0.00012   0.00005  -0.00007  -1.14371
   D47        3.11749   0.00000   0.00003   0.00000   0.00003   3.11752
   D48        0.00359   0.00000   0.00004   0.00000   0.00004   0.00363
   D49       -0.00557   0.00000  -0.00001   0.00000   0.00000  -0.00557
   D50       -3.11946   0.00000   0.00000   0.00001   0.00000  -3.11946
   D51       -3.11823   0.00000  -0.00001  -0.00005  -0.00005  -3.11829
   D52        0.00288   0.00000  -0.00001   0.00000  -0.00001   0.00287
   D53        0.00699   0.00000   0.00003  -0.00005  -0.00002   0.00697
   D54        3.12810   0.00000   0.00003  -0.00001   0.00002   3.12812
   D55        0.00213   0.00000  -0.00002   0.00005   0.00003   0.00216
   D56       -2.94171   0.00000   0.00001  -0.00007  -0.00006  -2.94178
   D57        3.11886   0.00000  -0.00002   0.00004   0.00002   3.11888
   D58        0.17501   0.00000   0.00001  -0.00007  -0.00007   0.17494
   D59       -0.00599   0.00000  -0.00004   0.00008   0.00004  -0.00595
   D60        3.11121   0.00000  -0.00005   0.00002  -0.00003   3.11118
   D61       -3.12703   0.00000  -0.00004   0.00004   0.00000  -3.12703
   D62       -0.00984   0.00000  -0.00004  -0.00003  -0.00007  -0.00991
   D63        0.00239   0.00000   0.00004  -0.00008  -0.00004   0.00235
   D64        2.92770   0.00000  -0.00001   0.00003   0.00002   2.92772
   D65       -3.11466   0.00000   0.00004  -0.00001   0.00003  -3.11463
   D66       -0.18935   0.00000  -0.00001   0.00010   0.00008  -0.18926
   D67       -1.96193   0.00000  -0.00018  -0.00008  -0.00027  -1.96220
   D68        1.16390   0.00000  -0.00025  -0.00014  -0.00039   1.16351
   D69        2.81796   0.00000  -0.00022  -0.00012  -0.00034   2.81762
   D70       -0.43681   0.00000  -0.00017  -0.00008  -0.00024  -0.43706
   D71        1.42519   0.00000  -0.00013  -0.00022  -0.00035   1.42483
   D72       -1.73217   0.00000  -0.00020  -0.00028  -0.00047  -1.73264
   D73       -0.07811   0.00000  -0.00018  -0.00025  -0.00043  -0.07853
   D74        2.95030   0.00000  -0.00012  -0.00021  -0.00033   2.94997
   D75       -1.06132   0.00000  -0.00001  -0.00001  -0.00002  -1.06134
   D76        3.09460   0.00000   0.00000  -0.00002  -0.00002   3.09457
   D77        1.07177   0.00000  -0.00001  -0.00002  -0.00003   1.07175
   D78        1.04757   0.00000  -0.00001  -0.00001  -0.00002   1.04755
   D79       -1.07970   0.00000   0.00000  -0.00002  -0.00003  -1.07972
   D80       -3.10253   0.00000  -0.00001  -0.00002  -0.00003  -3.10255
   D81        3.13686   0.00000  -0.00002   0.00000  -0.00001   3.13685
   D82        1.00959   0.00000  -0.00001  -0.00001  -0.00001   1.00957
   D83       -1.01324   0.00000  -0.00001   0.00000  -0.00002  -1.01326
   D84        0.09944   0.00000  -0.00014   0.00066   0.00053   0.09997
   D85       -3.03806   0.00000  -0.00010   0.00057   0.00047  -3.03759
   D86        2.22399   0.00000  -0.00015   0.00068   0.00053   2.22452
   D87       -0.91351   0.00000  -0.00011   0.00058   0.00047  -0.91304
   D88       -2.02902   0.00000  -0.00014   0.00068   0.00053  -2.02849
   D89        1.11667   0.00000  -0.00010   0.00058   0.00048   1.11715
   D90       -3.13630   0.00000   0.00002  -0.00007  -0.00004  -3.13634
   D91       -0.00950   0.00000   0.00002  -0.00010  -0.00008  -0.00958
   D92        0.00174   0.00000  -0.00001   0.00002   0.00000   0.00174
   D93        3.12854   0.00000  -0.00002  -0.00001  -0.00003   3.12850
   D94        3.13530   0.00000  -0.00001   0.00004   0.00003   3.13533
   D95        0.01278   0.00000  -0.00002   0.00008   0.00006   0.01284
   D96       -0.00317   0.00000   0.00002  -0.00003  -0.00001  -0.00319
   D97       -3.12570   0.00000   0.00001   0.00001   0.00002  -3.12568
   D98        0.00035   0.00000   0.00000   0.00000   0.00001   0.00035
   D99        3.06576   0.00000  -0.00009   0.00002  -0.00006   3.06570
   D100      -3.12776   0.00000   0.00001   0.00003   0.00004  -3.12772
   D101      -0.06234   0.00000  -0.00008   0.00005  -0.00003  -0.06237
   D102       0.00356   0.00000  -0.00002   0.00004   0.00002   0.00358
   D103      -3.11360   0.00000   0.00002   0.00003   0.00005  -3.11354
   D104       3.12604   0.00000  -0.00001   0.00000  -0.00002   3.12602
   D105       0.00888   0.00000   0.00002  -0.00001   0.00002   0.00890
   D106      -0.00239   0.00000   0.00001  -0.00002  -0.00001  -0.00240
   D107      -3.06103   0.00000   0.00011  -0.00005   0.00006  -3.06097
   D108       3.11486   0.00000  -0.00003  -0.00002  -0.00005   3.11481
   D109       0.05622   0.00000   0.00007  -0.00004   0.00003   0.05625
   D110       0.32120   0.00000   0.00017   0.00013   0.00030   0.32150
   D111       1.91909   0.00000   0.00011   0.00009   0.00020   1.91930
   D112      -2.91992   0.00000   0.00016   0.00010   0.00027  -2.91965
   D113      -1.31135   0.00000   0.00010   0.00018   0.00029  -1.31106
   D114      -2.91527   0.00000   0.00006   0.00016   0.00022  -2.91505
   D115      -1.31738   0.00000   0.00000   0.00012   0.00012  -1.31726
   D116       0.12680   0.00000   0.00005   0.00013   0.00018   0.12698
   D117       1.73537   0.00000  -0.00001   0.00021   0.00020   1.73557
   D118       0.17673   0.00000   0.00002   0.00001   0.00003   0.17676
   D119      -2.09956   0.00000  -0.00007   0.00000  -0.00007  -2.09964
   D120       0.02894   0.00000  -0.00010  -0.00012  -0.00021   0.02873
   D121      -1.60009   0.00000  -0.00002  -0.00007  -0.00009  -1.60018
   D122      -3.00980   0.00000  -0.00008  -0.00008  -0.00016  -3.00996
   D123       1.67878   0.00000  -0.00005  -0.00018  -0.00023   1.67854
   D124      -2.09274   0.00000  -0.00016  -0.00014  -0.00031  -2.09305
   D125       2.56141   0.00000  -0.00008  -0.00010  -0.00018   2.56123
   D126       1.15170   0.00000  -0.00015  -0.00011  -0.00026   1.15145
   D127      -0.44290   0.00000  -0.00011  -0.00021  -0.00033  -0.44323
   D128       0.87058   0.00000  -0.00010  -0.00013  -0.00023   0.87034
   D129      -2.28853   0.00000  -0.00008  -0.00011  -0.00019  -2.28872
   D130       0.10254   0.00000   0.00005   0.00005   0.00010   0.10264
   D131      -3.09659   0.00000  -0.00002   0.00001  -0.00001  -3.09659
   D132      -3.02215   0.00000   0.00003   0.00002   0.00005  -3.02209
   D133       0.06191   0.00000  -0.00004  -0.00001  -0.00005   0.06186
   D134      -1.11976   0.00000  -0.00005  -0.00009  -0.00013  -1.11989
   D135       0.92242   0.00000  -0.00005  -0.00009  -0.00013   0.92229
   D136       3.05206   0.00000  -0.00004  -0.00008  -0.00013   3.05193
   D137       2.00517   0.00000  -0.00003  -0.00007  -0.00009   2.00508
   D138      -2.23584   0.00000  -0.00002  -0.00006  -0.00009  -2.23593
   D139      -0.10620   0.00000  -0.00002  -0.00006  -0.00008  -0.10628
   D140       3.05605   0.00000   0.00007   0.00014   0.00020   3.05626
   D141       1.24022   0.00000   0.00013   0.00015   0.00027   1.24049
   D142      -1.48581   0.00000   0.00000   0.00007   0.00007  -1.48574
   D143      -0.17964   0.00000   0.00004   0.00010   0.00014  -0.17950
   D144      -0.08591   0.00000  -0.00006  -0.00002  -0.00008  -0.08600
   D145      -1.57818   0.00000  -0.00004   0.00007   0.00003  -1.57815
   D146       0.43916   0.00000  -0.00003   0.00008   0.00005   0.43921
   D147       2.52116   0.00000  -0.00003   0.00007   0.00004   2.52120
   D148       1.62095   0.00000   0.00003   0.00011   0.00014   1.62109
   D149      -2.64489   0.00000   0.00003   0.00012   0.00016  -2.64473
   D150      -0.56289   0.00000   0.00003   0.00011   0.00014  -0.56274
   D151       0.70897   0.00000   0.00017   0.00010   0.00027   0.70924
   D152      -2.50038   0.00000   0.00015   0.00009   0.00024  -2.50014
   D153      -1.36506   0.00000   0.00016   0.00009   0.00025  -1.36480
   D154       1.70877   0.00000   0.00014   0.00008   0.00022   1.70900
   D155       2.87010   0.00000   0.00016   0.00010   0.00025   2.87036
   D156      -0.33925   0.00000   0.00014   0.00009   0.00022  -0.33903
   D157       0.86307  -0.00001  -0.00016  -0.00007  -0.00023   0.86284
   D158      -2.20548   0.00000  -0.00015  -0.00005  -0.00020  -2.20567
   D159       0.00361   0.00000  -0.00003   0.00001  -0.00003   0.00358
   D160      -2.93807   0.00000   0.00004   0.00003   0.00008  -2.93800
   D161       3.07566   0.00000  -0.00005  -0.00001  -0.00006   3.07560
   D162       0.13398   0.00000   0.00002   0.00002   0.00005   0.13402
   D163      -2.63957   0.00000   0.00004  -0.00003   0.00001  -2.63956
   D164       0.55929   0.00000   0.00010   0.00003   0.00013   0.55942
   D165      -1.12467   0.00000   0.00008   0.00000   0.00009  -1.12458
   D166       2.14063   0.00000   0.00003  -0.00004  -0.00001   2.14062
   D167      -2.91987   0.00000   0.00010   0.00008   0.00018  -2.91970
   D168      -0.84923   0.00000   0.00010   0.00008   0.00018  -0.84905
   D169       1.26778   0.00000   0.00006   0.00006   0.00013   1.26790
   D170       0.41997   0.00000   0.00017   0.00011   0.00028   0.42025
   D171       2.49061   0.00000   0.00017   0.00011   0.00028   2.49089
   D172      -1.67557   0.00000   0.00014   0.00009   0.00023  -1.67534
   D173       3.13545   0.00000  -0.00013  -0.00014  -0.00027   3.13518
   D174      -1.33300   0.00000  -0.00020  -0.00015  -0.00035  -1.33335
   D175       1.39638   0.00000  -0.00006  -0.00008  -0.00014   1.39624
   D176       0.07608   0.00000  -0.00010  -0.00010  -0.00020   0.07587
   D177       1.08435   0.00000   0.00002   0.00001   0.00003   1.08438
   D178       3.12684   0.00000   0.00002   0.00001   0.00003   3.12687
   D179      -1.02978   0.00000   0.00001   0.00001   0.00002  -1.02976
   D180      -0.91334   0.00000   0.00002   0.00000   0.00002  -0.91332
   D181       1.12915   0.00000   0.00001   0.00001   0.00002   1.12918
   D182      -3.02747   0.00000   0.00001   0.00001   0.00001  -3.02746
   D183      -3.02331   0.00000   0.00002   0.00001   0.00003  -3.02329
   D184      -0.98082   0.00000   0.00001   0.00001   0.00002  -0.98079
   D185       1.14574   0.00000   0.00001   0.00001   0.00002   1.14576
   D186      -3.05907   0.00000   0.00008  -0.00002   0.00006  -3.05900
   D187      -0.97401   0.00000   0.00008  -0.00002   0.00007  -0.97394
   D188       1.12780   0.00000   0.00009  -0.00002   0.00007   1.12787
   D189      -1.05136   0.00000   0.00008  -0.00002   0.00006  -1.05129
   D190       1.03370   0.00000   0.00008  -0.00002   0.00007   1.03377
   D191       3.13550   0.00000   0.00009  -0.00002   0.00007   3.13558
   D192       1.04353   0.00000   0.00009  -0.00002   0.00006   1.04359
   D193       3.12858   0.00000   0.00009  -0.00002   0.00007   3.12865
   D194      -1.05279   0.00000   0.00010  -0.00003   0.00007  -1.05272
   D195      -2.63856   0.00000   0.00001   0.00000   0.00001  -2.63855
   D196       0.53132   0.00000   0.00000   0.00001   0.00000   0.53133
   D197       1.49450   0.00000   0.00000   0.00000   0.00000   1.49450
   D198      -1.61881   0.00000  -0.00002   0.00001  -0.00001  -1.61882
   D199      -0.47995   0.00000   0.00000   0.00000  -0.00001  -0.47996
   D200       2.68993   0.00000  -0.00002   0.00000  -0.00002   2.68991
   D201      -3.03306   0.00000   0.00022   0.00016   0.00038  -3.03269
   D202       0.07961   0.00000   0.00024   0.00015   0.00039   0.08000
   D203       0.01726   0.00000   0.00006  -0.00005   0.00001   0.01726
   D204       2.97577   0.00000  -0.00015  -0.00004  -0.00019   2.97558
   D205      -3.09556   0.00000   0.00004  -0.00005  -0.00001  -3.09556
   D206      -0.13704   0.00000  -0.00016  -0.00004  -0.00020  -0.13724
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.005564     0.001800     NO 
 RMS     Displacement     0.001103     0.001200     YES
 Predicted change in Energy=-1.655247D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.626308   -1.235072    0.936256
      2          6           0        6.130841   -0.056564    0.076708
      3          6           0        5.179540    1.157748    0.095763
      4          6           0        3.851438    0.901498   -0.613859
      5          8           0        3.728873    0.064229   -1.552883
      6          8           0        2.819592    1.651722   -0.177671
      7          6           0        2.518367   -4.902900   -1.634900
      8          6           0        1.256171   -4.901499   -2.523120
      9          6           0        0.386586   -3.695312   -2.289208
     10          6           0        0.449846   -2.668072   -1.361828
     11          7           0       -0.732251   -3.392007   -3.085907
     12          6           0       -1.292808   -2.221226   -2.638930
     13          7           0       -0.596458   -1.760263   -1.591438
     14          6           0       -4.496925   -3.440810    2.493519
     15          6           0       -4.838570   -1.952503    2.715728
     16          6           0       -3.922639   -1.023548    1.963842
     17          6           0       -2.910925   -1.248544    1.043060
     18          7           0       -3.966410    0.373418    2.110175
     19          6           0       -3.006530    0.935946    1.301709
     20          7           0       -2.352341   -0.025899    0.641167
     21          1           0        4.660326   -1.598925    0.562628
     22          1           0        5.506827   -0.935920    1.988516
     23          1           0        6.334036   -2.073523    0.908227
     24          1           0        7.120082    0.262450    0.434882
     25          1           0        6.250119   -0.390949   -0.961025
     26          1           0        4.968483    1.485944    1.121589
     27          1           0        5.655036    2.009971   -0.414260
     28          1           0        3.132480   -4.014134   -1.820865
     29          1           0        3.127558   -5.788827   -1.845635
     30          1           0        2.254282   -4.922956   -0.570279
     31          1           0        1.560087   -4.931619   -3.580318
     32          1           0        0.678156   -5.819668   -2.337783
     33          1           0        1.164797   -2.497952   -0.574889
     34          1           0       -1.057690   -3.939480   -3.872617
     35          1           0       -2.148040   -1.737774   -3.082010
     36          1           0       -4.585749   -3.715452    1.435196
     37          1           0       -3.475905   -3.666674    2.823746
     38          1           0       -5.184843   -4.075841    3.062456
     39          1           0       -4.785708   -1.726878    3.791520
     40          1           0       -5.880616   -1.771345    2.411454
     41          1           0       -2.543974   -2.185079    0.658202
     42          1           0       -4.591046    0.880173    2.724528
     43          1           0       -2.794603    1.989810    1.227779
     44          8           0        0.909230    0.985515   -1.513865
     45          1           0        1.383476    0.438254   -2.175798
     46          1           0        1.836716    1.376216   -0.796994
     47          6           0       -2.794493    1.970776   -2.321975
     48          8           0       -2.126144    0.904936   -2.152221
     49          7           0       -2.219053    3.206482   -2.256283
     50          6           0       -0.776558    3.414570   -2.111525
     51          6           0       -0.291348    3.505297   -0.658323
     52          8           0       -0.763010    2.730506    0.240187
     53          7           0        0.706490    4.387497   -0.427692
     54          1           0       -0.242415    2.539200   -2.508044
     55          1           0       -0.488856    4.304195   -2.682742
     56          1           0       -2.814067    4.019907   -2.361441
     57          1           0        1.061877    4.924492   -1.211110
     58          6           0        1.471390    4.442792    0.833480
     59          1           0        2.050478    5.370350    0.853166
     60          1           0        0.780100    4.443641    1.682386
     61          1           0        2.147334    3.581048    0.891853
     62          6           0       -4.278044    1.915446   -2.631519
     63          1           0       -4.421992    1.425799   -3.601755
     64          1           0       -4.779939    1.300808   -1.877319
     65          1           0       -4.750202    2.902487   -2.665922
     66         30           0       -0.681940    0.115814   -0.657825
     67          6           0        1.887444   -0.374053    4.487108
     68          1           0        2.125494    0.689180    4.649655
     69          1           0        2.707329   -0.928832    4.962220
     70          6           0        1.906126   -0.714542    2.978840
     71          1           0        2.912438   -0.546872    2.566876
     72          1           0        1.682993   -1.776923    2.829588
     73          8           0        0.502342   -0.484697    1.017742
     74          6           0        0.948926    0.060102    2.081795
     75          7           0        0.614710    1.329968    2.415270
     76          1           0        1.008865    1.759721    3.240736
     77          1           0        0.092305    1.911523    1.751396
     78          6           0        0.559904   -0.735896    5.187893
     79          1           0        0.357782   -1.811556    5.102070
     80          1           0        0.601143   -0.487966    6.255598
     81          1           0       -0.290897   -0.198312    4.748846
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935366      0.0764053      0.0697172
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.5869430254 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118769.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000063   -0.000055    0.000001 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98560684     A.U. after    7 cycles
            NFock=  7  Conv=0.50D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118769.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002918    0.000000799   -0.000001107
      3        6          -0.000002951   -0.000002893    0.000004747
      4        6           0.000006433    0.000004220   -0.000000489
      5        8          -0.000006348   -0.000003915   -0.000002657
      6        8          -0.000009879   -0.000001190   -0.000003855
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000793   -0.000000232    0.000001174
      9        6          -0.000002198    0.000000328    0.000000068
     10        6          -0.000001258    0.000004284   -0.000003553
     11        7           0.000002999   -0.000001400   -0.000001816
     12        6          -0.000006960   -0.000002290    0.000004786
     13        7           0.000014107    0.000004694    0.000004155
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000682   -0.000000089    0.000000715
     16        6           0.000000251    0.000003153   -0.000003253
     17        6           0.000000843    0.000001070    0.000002133
     18        7          -0.000001512   -0.000004577   -0.000000195
     19        6          -0.000002077    0.000002192    0.000000448
     20        7           0.000003468   -0.000000413   -0.000000543
     21        1          -0.000002166    0.000001110   -0.000000043
     22        1          -0.000000821   -0.000000567   -0.000000538
     23        1          -0.000000953   -0.000000281   -0.000000635
     24        1          -0.000000475    0.000000508   -0.000000050
     25        1          -0.000000638   -0.000001262   -0.000000016
     26        1          -0.000000155    0.000000470   -0.000001730
     27        1           0.000001367    0.000001156   -0.000002134
     28        1          -0.000000279    0.000000609   -0.000000029
     29        1           0.000000568    0.000000397    0.000000274
     30        1           0.000000075    0.000000147    0.000000025
     31        1          -0.000000413    0.000000241   -0.000000409
     32        1           0.000000660    0.000000256   -0.000000372
     33        1          -0.000001488   -0.000000082    0.000000896
     34        1           0.000000082   -0.000000053   -0.000000014
     35        1          -0.000000158    0.000000020   -0.000000283
     36        1           0.000000265   -0.000000457   -0.000000010
     37        1           0.000000485    0.000000413    0.000000270
     38        1           0.000000520   -0.000000120    0.000000299
     39        1           0.000001013    0.000001071   -0.000000095
     40        1           0.000000077   -0.000000895    0.000000848
     41        1           0.000000457   -0.000000040   -0.000000267
     42        1          -0.000000020   -0.000000020    0.000000316
     43        1           0.000000816   -0.000000306   -0.000000343
     44        8          -0.000013876   -0.000001766   -0.000012021
     45        1           0.000009591    0.000000173    0.000004211
     46        1           0.000012735    0.000000507    0.000011879
     47        6           0.000000138    0.000000621   -0.000003072
     48        8          -0.000000324   -0.000002201   -0.000004430
     49        7          -0.000000944   -0.000000505    0.000002721
     50        6           0.000003183    0.000000558   -0.000003409
     51        6          -0.000008610    0.000012280    0.000000004
     52        8           0.000004511   -0.000003787   -0.000004903
     53        7           0.000002193   -0.000007420    0.000000442
     54        1          -0.000001111   -0.000000941    0.000001224
     55        1          -0.000000431   -0.000000727    0.000002172
     56        1           0.000000094   -0.000000080   -0.000001359
     57        1           0.000000614    0.000000215    0.000000240
     58        6          -0.000001502    0.000003172   -0.000000413
     59        1           0.000001661   -0.000000391    0.000000626
     60        1           0.000000312   -0.000000754   -0.000001073
     61        1           0.000001391   -0.000000670    0.000000640
     62        6           0.000000186   -0.000000329    0.000002146
     63        1           0.000000272    0.000000240    0.000000247
     64        1          -0.000000937   -0.000000004    0.000000104
     65        1          -0.000000147    0.000000023    0.000000047
     66       30          -0.000001508   -0.000006102    0.000009212
     67        6          -0.000004485    0.000003571    0.000002179
     68        1          -0.000000051   -0.000002597   -0.000000490
     69        1           0.000000157    0.000000874   -0.000000918
     70        6          -0.000002370   -0.000009086   -0.000001049
     71        1           0.000003950    0.000003135   -0.000000097
     72        1           0.000001812    0.000003364   -0.000001809
     73        8          -0.000010889    0.000004207   -0.000006456
     74        6           0.000007324   -0.000001046    0.000003324
     75        7           0.000000320    0.000007596    0.000005547
     76        1          -0.000000684   -0.000000195    0.000001255
     77        1          -0.000000833   -0.000005126   -0.000003701
     78        6           0.000003573   -0.000005095   -0.000000797
     79        1          -0.000000669    0.000002655   -0.000000141
     80        1           0.000000249    0.000000061    0.000001410
     81        1          -0.000001430    0.000000530   -0.000001084
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014107 RMS     0.000003328

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000009803 RMS     0.000001702
 Search for a local minimum.
 Step number  61 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58   59   60
                                                     61
 DE=  5.79D-07 DEPred=-1.66D-08 R=-3.50D+01
 Trust test=-3.50D+01 RLast= 2.94D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1 -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1
 ITU=  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00066   0.00094   0.00141   0.00181   0.00205
     Eigenvalues ---    0.00228   0.00231   0.00232   0.00241   0.00284
     Eigenvalues ---    0.00350   0.00379   0.00419   0.00451   0.00471
     Eigenvalues ---    0.00551   0.00595   0.00722   0.00998   0.01046
     Eigenvalues ---    0.01171   0.01229   0.01344   0.01374   0.01498
     Eigenvalues ---    0.01514   0.01732   0.01806   0.01810   0.01904
     Eigenvalues ---    0.01937   0.01989   0.02015   0.02129   0.02153
     Eigenvalues ---    0.02231   0.02241   0.02388   0.02440   0.02586
     Eigenvalues ---    0.02843   0.03164   0.03273   0.03453   0.03486
     Eigenvalues ---    0.03618   0.03697   0.03859   0.03922   0.04036
     Eigenvalues ---    0.04106   0.04129   0.04321   0.04448   0.04586
     Eigenvalues ---    0.04733   0.04841   0.05048   0.05174   0.05355
     Eigenvalues ---    0.05385   0.05401   0.05403   0.05421   0.05455
     Eigenvalues ---    0.05486   0.05498   0.05519   0.05530   0.05714
     Eigenvalues ---    0.05941   0.06030   0.06494   0.06898   0.06962
     Eigenvalues ---    0.07225   0.07494   0.07558   0.07700   0.07939
     Eigenvalues ---    0.08214   0.08343   0.08575   0.09153   0.09336
     Eigenvalues ---    0.09369   0.09425   0.09472   0.09651   0.09769
     Eigenvalues ---    0.09927   0.10044   0.10229   0.10566   0.11383
     Eigenvalues ---    0.12206   0.12401   0.12576   0.12864   0.12902
     Eigenvalues ---    0.13106   0.13217   0.13561   0.14141   0.14589
     Eigenvalues ---    0.15246   0.15669   0.15796   0.15880   0.15929
     Eigenvalues ---    0.15966   0.15976   0.15983   0.15993   0.15994
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16005   0.16012   0.16020   0.16022
     Eigenvalues ---    0.16027   0.16064   0.16071   0.16103   0.16169
     Eigenvalues ---    0.16202   0.16235   0.16405   0.17142   0.18295
     Eigenvalues ---    0.20066   0.20444   0.20945   0.21126   0.21827
     Eigenvalues ---    0.22049   0.22163   0.22479   0.22641   0.22866
     Eigenvalues ---    0.22933   0.23072   0.23454   0.23566   0.23971
     Eigenvalues ---    0.24217   0.24551   0.24835   0.25016   0.26149
     Eigenvalues ---    0.27368   0.27887   0.28039   0.28088   0.28221
     Eigenvalues ---    0.28364   0.28479   0.28758   0.29645   0.29816
     Eigenvalues ---    0.30740   0.31682   0.31974   0.32333   0.33439
     Eigenvalues ---    0.33592   0.33635   0.33670   0.33677   0.33755
     Eigenvalues ---    0.33767   0.33784   0.33863   0.33987   0.34000
     Eigenvalues ---    0.34036   0.34041   0.34053   0.34076   0.34094
     Eigenvalues ---    0.34134   0.34153   0.34169   0.34176   0.34264
     Eigenvalues ---    0.34287   0.34304   0.34309   0.34359   0.34724
     Eigenvalues ---    0.35333   0.35562   0.36284   0.36304   0.36320
     Eigenvalues ---    0.36347   0.36860   0.37152   0.37204   0.37254
     Eigenvalues ---    0.37285   0.37365   0.37827   0.39237   0.39696
     Eigenvalues ---    0.40537   0.42435   0.42729   0.45165   0.45278
     Eigenvalues ---    0.45474   0.45589   0.45607   0.45623   0.47915
     Eigenvalues ---    0.48407   0.48703   0.49150   0.49210   0.49846
     Eigenvalues ---    0.51176   0.54910   0.55447   0.56041   0.56898
     Eigenvalues ---    0.71369   0.73127   0.74992   0.794941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    61   60   59   58   57
 RFO step:  Lambda=-3.45488600D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45084   -0.05274   -0.67370    0.23751    0.03810
 Iteration  1 RMS(Cart)=  0.00076160 RMS(Int)=  0.00000012
 Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91671   0.00000   0.00000   0.00000   0.00000   2.91671
    R2        2.07449   0.00000  -0.00001   0.00000  -0.00001   2.07448
    R3        2.07957   0.00000   0.00000   0.00000   0.00000   2.07958
    R4        2.07411   0.00000   0.00000   0.00000   0.00000   2.07411
    R5        2.91526   0.00000  -0.00001   0.00000  -0.00001   2.91525
    R6        2.07755   0.00000   0.00000   0.00000   0.00000   2.07755
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88645   0.00000  -0.00001   0.00000   0.00000   2.88645
    R9        2.07403   0.00000   0.00000   0.00000   0.00001   2.07404
   R10        2.08085   0.00000   0.00000   0.00000   0.00000   2.08085
   R11        2.38870   0.00000   0.00000  -0.00001  -0.00001   2.38869
   R12        2.54784   0.00000   0.00000   0.00000   0.00001   2.54785
   R13        4.63996   0.00001  -0.00027   0.00056   0.00029   4.64026
   R14        2.25623   0.00001   0.00004  -0.00010  -0.00005   2.25618
   R15        2.91660   0.00000   0.00000   0.00000   0.00000   2.91660
   R16        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
   R17        2.07043   0.00000   0.00000   0.00000   0.00000   2.07043
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84451   0.00000   0.00000   0.00000   0.00000   2.84452
   R20        2.07951   0.00000   0.00000   0.00000   0.00000   2.07950
   R21        2.07997   0.00000   0.00000   0.00000   0.00000   2.07997
   R22        2.61798   0.00000   0.00000   0.00000   0.00000   2.61798
   R23        2.65808   0.00000   0.00000   0.00000   0.00000   2.65808
   R24        2.65343   0.00000   0.00001   0.00000   0.00001   2.65344
   R25        2.03474   0.00000   0.00000   0.00000   0.00000   2.03474
   R26        2.59433   0.00000   0.00000   0.00000   0.00000   2.59433
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53155   0.00000  -0.00001   0.00000  -0.00001   2.53154
   R29        2.03658   0.00000   0.00000   0.00000   0.00000   2.03658
   R30        3.96329   0.00000  -0.00002  -0.00001  -0.00003   3.96326
   R31        2.91603   0.00000   0.00000   0.00000   0.00000   2.91604
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07229   0.00000   0.00000   0.00000   0.00000   2.07228
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84541   0.00000   0.00000   0.00000   0.00000   2.84541
   R36        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61986   0.00000   0.00000   0.00000   0.00000   2.61986
   R39        2.65562   0.00000   0.00000   0.00000  -0.00001   2.65561
   R40        2.65128   0.00000   0.00000   0.00000   0.00000   2.65128
   R41        2.03518   0.00000   0.00000   0.00000   0.00000   2.03518
   R42        2.59892   0.00000   0.00000   0.00000   0.00000   2.59892
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52787   0.00000   0.00000   0.00000   0.00000   2.52787
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00769   0.00000  -0.00005   0.00000  -0.00005   4.00764
   R47        1.85401   0.00000   0.00000  -0.00001   0.00000   1.85401
   R48        2.33500  -0.00001  -0.00013   0.00006  -0.00007   2.33494
   R49        3.78936   0.00000  -0.00003   0.00001  -0.00003   3.78933
   R50        2.39893   0.00000   0.00001   0.00000   0.00000   2.39893
   R51        2.57892   0.00000  -0.00001   0.00000  -0.00001   2.57891
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20083   0.00000  -0.00007  -0.00004  -0.00010   4.20073
   R54        2.76769   0.00000   0.00000   0.00000   0.00000   2.76769
   R55        1.91484   0.00000   0.00000   0.00000   0.00000   1.91484
   R56        2.90026   0.00000   0.00000   0.00000   0.00000   2.90026
   R57        2.07768   0.00000   0.00000   0.00000   0.00001   2.07768
   R58        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R59        2.41270   0.00001  -0.00001   0.00000   0.00000   2.41270
   R60        2.55438  -0.00001   0.00000   0.00000   0.00000   2.55438
   R61        5.22659   0.00000   0.00044   0.00012   0.00057   5.22716
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78930   0.00000   0.00000   0.00000   0.00000   2.78930
   R64        2.06672   0.00000   0.00000   0.00000   0.00000   2.06672
   R65        2.06882   0.00000   0.00000   0.00000   0.00000   2.06882
   R66        2.07260   0.00000   0.00000   0.00000   0.00000   2.07260
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.04007   0.00000   0.00005   0.00002   0.00007   4.04014
   R71        2.08175   0.00000  -0.00001   0.00000  -0.00001   2.08174
   R72        2.07502   0.00000   0.00000   0.00000   0.00000   2.07502
   R73        2.92215   0.00000  -0.00001   0.00000  -0.00001   2.92214
   R74        2.91802   0.00000   0.00000   0.00000   0.00000   2.91802
   R75        2.07912   0.00000   0.00000   0.00000  -0.00001   2.07912
   R76        2.07071   0.00000   0.00000   0.00000  -0.00001   2.07071
   R77        2.87896   0.00000   0.00000   0.00001   0.00001   2.87897
   R78        2.41149  -0.00001   0.00001   0.00000   0.00001   2.41150
   R79        2.56019   0.00000   0.00000   0.00000   0.00000   2.56018
   R80        1.90987   0.00000  -0.00001   0.00000  -0.00001   1.90987
   R81        1.93809  -0.00001  -0.00001   0.00000  -0.00001   1.93808
   R82        2.07463   0.00000  -0.00001   0.00000  -0.00001   2.07461
   R83        2.07282   0.00000  -0.00001   0.00000  -0.00001   2.07281
   R84        2.07493   0.00000  -0.00001   0.00000  -0.00001   2.07493
    A1        1.92962   0.00000   0.00000   0.00000   0.00000   1.92962
    A2        1.93953   0.00000   0.00000   0.00000   0.00000   1.93953
    A3        1.93723   0.00000   0.00000   0.00000  -0.00001   1.93722
    A4        1.89653   0.00000   0.00000   0.00000   0.00001   1.89654
    A5        1.88127   0.00000   0.00000   0.00000   0.00000   1.88128
    A6        1.87768   0.00000   0.00000   0.00000  -0.00001   1.87768
    A7        1.97422   0.00000   0.00000   0.00001   0.00001   1.97423
    A8        1.91162   0.00000   0.00000   0.00000   0.00000   1.91162
    A9        1.90676   0.00000  -0.00001  -0.00001  -0.00001   1.90674
   A10        1.89910   0.00000  -0.00001   0.00000  -0.00001   1.89909
   A11        1.89519   0.00000   0.00001   0.00000   0.00002   1.89521
   A12        1.87430   0.00000   0.00000   0.00000  -0.00001   1.87429
   A13        1.98055   0.00000   0.00002   0.00001   0.00003   1.98058
   A14        1.94497   0.00000  -0.00001   0.00000  -0.00001   1.94496
   A15        1.91474   0.00000   0.00002   0.00001   0.00003   1.91477
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   A17        1.86515   0.00000   0.00000   0.00000  -0.00001   1.86515
   A18        1.85930   0.00000  -0.00002  -0.00001  -0.00003   1.85927
   A19        2.14189   0.00000   0.00002   0.00001   0.00003   2.14192
   A20        2.00621   0.00000  -0.00001  -0.00001  -0.00003   2.00618
   A21        2.13495   0.00000   0.00000   0.00000   0.00000   2.13495
   A22        1.75197   0.00000   0.00000  -0.00005  -0.00005   1.75192
   A23        1.91113   0.00000  -0.00001   0.00003   0.00002   1.91115
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   A27        1.88754   0.00000   0.00000   0.00000   0.00000   1.88754
   A28        1.89052   0.00000   0.00000   0.00000   0.00000   1.89052
   A29        1.88149   0.00000   0.00000   0.00000   0.00000   1.88149
   A30        1.96464   0.00000   0.00001   0.00000   0.00001   1.96465
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   A35        1.85873   0.00000   0.00000   0.00000   0.00000   1.85873
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   D95        0.01284   0.00000   0.00003   0.00006   0.00009   0.01293
   D96       -0.00319   0.00000   0.00000   0.00001   0.00000  -0.00318
   D97       -3.12568   0.00000   0.00001   0.00001   0.00003  -3.12565
   D98        0.00035   0.00000   0.00000   0.00000   0.00000   0.00035
   D99        3.06570   0.00000  -0.00006   0.00005  -0.00001   3.06569
   D100      -3.12772   0.00000   0.00001   0.00002   0.00003  -3.12769
   D101      -0.06237   0.00000  -0.00005   0.00006   0.00002  -0.06235
   D102       0.00358   0.00000   0.00000   0.00000   0.00000   0.00358
   D103      -3.11354   0.00000   0.00004   0.00000   0.00004  -3.11351
   D104       3.12602   0.00000  -0.00002  -0.00001  -0.00003   3.12600
   D105       0.00890   0.00000   0.00002  -0.00001   0.00001   0.00891
   D106      -0.00240   0.00000   0.00000   0.00000   0.00000  -0.00240
   D107      -3.06097   0.00000   0.00007  -0.00005   0.00002  -3.06095
   D108       3.11481   0.00000  -0.00003   0.00000  -0.00004   3.11478
   D109       0.05625   0.00000   0.00003  -0.00006  -0.00002   0.05623
   D110       0.32150   0.00000   0.00018  -0.00007   0.00011   0.32161
   D111       1.91930   0.00000   0.00015  -0.00003   0.00012   1.91941
   D112      -2.91965   0.00000   0.00015  -0.00007   0.00007  -2.91958
   D113      -1.31106   0.00000   0.00006  -0.00004   0.00002  -1.31104
   D114      -2.91505   0.00000   0.00010  -0.00001   0.00009  -2.91496
   D115      -1.31726   0.00000   0.00008   0.00003   0.00010  -1.31716
   D116       0.12698   0.00000   0.00007  -0.00001   0.00006   0.12704
   D117       1.73557   0.00000  -0.00002   0.00002   0.00000   1.73557
   D118       0.17676   0.00000   0.00010   0.00006   0.00017   0.17693
   D119      -2.09964   0.00000   0.00001   0.00006   0.00007  -2.09957
   D120       0.02873   0.00000  -0.00004   0.00008   0.00004   0.02877
   D121      -1.60018   0.00000  -0.00002   0.00004   0.00003  -1.60015
   D122      -3.00996   0.00000   0.00000   0.00008   0.00008  -3.00989
   D123       1.67854   0.00000   0.00006   0.00005   0.00011   1.67865
   D124      -2.09305   0.00000  -0.00007   0.00007   0.00000  -2.09305
   D125       2.56123   0.00000  -0.00005   0.00003  -0.00002   2.56122
   D126       1.15145   0.00000  -0.00004   0.00007   0.00003   1.15148
   D127      -0.44323   0.00000   0.00002   0.00004   0.00006  -0.44317
   D128       0.87034   0.00000  -0.00005  -0.00002  -0.00007   0.87027
   D129      -2.28872   0.00000  -0.00004  -0.00008  -0.00012  -2.28885
   D130       0.10264   0.00000   0.00002  -0.00001   0.00001   0.10265
   D131      -3.09659   0.00000   0.00000   0.00000   0.00000  -3.09660
   D132      -3.02209   0.00000   0.00001   0.00005   0.00006  -3.02203
   D133       0.06186   0.00000  -0.00001   0.00005   0.00005   0.06191
   D134      -1.11989   0.00000  -0.00004   0.00001  -0.00003  -1.11992
   D135       0.92229   0.00000  -0.00004   0.00001  -0.00003   0.92226
   D136       3.05193   0.00000  -0.00004   0.00001  -0.00003   3.05190
   D137       2.00508   0.00000  -0.00003  -0.00004  -0.00008   2.00501
   D138      -2.23593   0.00000  -0.00003  -0.00004  -0.00008  -2.23600
   D139      -0.10628   0.00000  -0.00003  -0.00004  -0.00008  -0.10636
   D140       3.05626   0.00000   0.00002   0.00003   0.00005   3.05631
   D141       1.24049   0.00000   0.00003   0.00000   0.00003   1.24052
   D142      -1.48574   0.00000   0.00008   0.00003   0.00010  -1.48564
   D143      -0.17950   0.00000   0.00005   0.00004   0.00008  -0.17942
   D144      -0.08600   0.00000   0.00000   0.00005   0.00005  -0.08595
   D145      -1.57815   0.00000  -0.00010   0.00003  -0.00007  -1.57822
   D146       0.43921   0.00000  -0.00010   0.00002  -0.00008   0.43913
   D147       2.52120   0.00000  -0.00011   0.00002  -0.00009   2.52111
   D148       1.62109   0.00000  -0.00008   0.00003  -0.00005   1.62104
   D149      -2.64473   0.00000  -0.00009   0.00002  -0.00007  -2.64480
   D150      -0.56274   0.00000  -0.00009   0.00001  -0.00008  -0.56282
   D151       0.70924   0.00000   0.00002  -0.00001   0.00000   0.70924
   D152      -2.50014   0.00000  -0.00001  -0.00004  -0.00004  -2.50018
   D153      -1.36480   0.00000   0.00002  -0.00001   0.00001  -1.36479
   D154       1.70900   0.00000   0.00000  -0.00003  -0.00003   1.70897
   D155       2.87036   0.00000   0.00002   0.00000   0.00002   2.87038
   D156      -0.33903   0.00000   0.00000  -0.00003  -0.00003  -0.33905
   D157       0.86284   0.00000  -0.00006   0.00002  -0.00004   0.86280
   D158      -2.20567   0.00000  -0.00003   0.00004   0.00001  -2.20566
   D159       0.00358   0.00000  -0.00002   0.00001  -0.00001   0.00358
   D160      -2.93800   0.00000   0.00001   0.00001   0.00002  -2.93797
   D161       3.07560   0.00000  -0.00004  -0.00001  -0.00005   3.07555
   D162       0.13402   0.00000  -0.00001  -0.00002  -0.00002   0.13400
   D163      -2.63956   0.00000  -0.00003  -0.00004  -0.00007  -2.63963
   D164       0.55942   0.00000   0.00002  -0.00003  -0.00001   0.55941
   D165      -1.12458   0.00000  -0.00001  -0.00003  -0.00004  -1.12462
   D166       2.14062   0.00000  -0.00007  -0.00003  -0.00011   2.14051
   D167      -2.91970   0.00000   0.00013   0.00011   0.00024  -2.91946
   D168      -0.84905   0.00000   0.00014   0.00011   0.00024  -0.84881
   D169       1.26790   0.00000   0.00010   0.00010   0.00020   1.26810
   D170       0.42025   0.00000   0.00016   0.00010   0.00027   0.42051
   D171       2.49089   0.00000   0.00017   0.00010   0.00027   2.49117
   D172      -1.67534   0.00000   0.00013   0.00009   0.00023  -1.67511
   D173       3.13518   0.00000  -0.00002   0.00003   0.00001   3.13519
   D174      -1.33335   0.00000  -0.00003   0.00006   0.00003  -1.33332
   D175       1.39624   0.00000  -0.00006   0.00003  -0.00003   1.39621
   D176       0.07587   0.00000  -0.00003   0.00002  -0.00001   0.07586
   D177       1.08438   0.00000   0.00010  -0.00007   0.00003   1.08441
   D178       3.12687   0.00000   0.00012  -0.00007   0.00005   3.12692
   D179      -1.02976   0.00000   0.00011  -0.00006   0.00004  -1.02972
   D180      -0.91332   0.00000   0.00009  -0.00007   0.00003  -0.91329
   D181       1.12918   0.00000   0.00011  -0.00006   0.00004   1.12922
   D182      -3.02746   0.00000   0.00010  -0.00006   0.00004  -3.02742
   D183      -3.02329   0.00000   0.00010  -0.00007   0.00004  -3.02325
   D184      -0.98079   0.00000   0.00012  -0.00006   0.00005  -0.98074
   D185       1.14576   0.00000   0.00011  -0.00006   0.00005   1.14581
   D186      -3.05900   0.00000  -0.00001  -0.00004  -0.00005  -3.05905
   D187      -0.97394   0.00000   0.00000  -0.00004  -0.00004  -0.97399
   D188       1.12787   0.00000   0.00000  -0.00005  -0.00005   1.12782
   D189      -1.05129   0.00000  -0.00001  -0.00005  -0.00006  -1.05135
   D190       1.03377   0.00000   0.00000  -0.00005  -0.00005   1.03371
   D191       3.13558   0.00000   0.00000  -0.00006  -0.00005   3.13552
   D192       1.04359   0.00000  -0.00001  -0.00005  -0.00006   1.04353
   D193       3.12865   0.00000   0.00000  -0.00005  -0.00006   3.12860
   D194      -1.05272   0.00000   0.00000  -0.00006  -0.00006  -1.05278
   D195      -2.63855   0.00000  -0.00007  -0.00008  -0.00015  -2.63870
   D196       0.53133   0.00000  -0.00007  -0.00006  -0.00013   0.53120
   D197       1.49450   0.00000  -0.00008  -0.00008  -0.00016   1.49434
   D198      -1.61882   0.00000  -0.00008  -0.00005  -0.00014  -1.61895
   D199      -0.47996   0.00000  -0.00008  -0.00008  -0.00016  -0.48012
   D200       2.68991   0.00000  -0.00008  -0.00005  -0.00013   2.68978
   D201      -3.03269   0.00000   0.00010  -0.00003   0.00008  -3.03261
   D202       0.08000   0.00000   0.00011  -0.00005   0.00005   0.08006
   D203       0.01726   0.00000   0.00001   0.00002   0.00002   0.01728
   D204       2.97558   0.00000  -0.00008   0.00002  -0.00006   2.97552
   D205      -3.09556   0.00000   0.00001   0.00004   0.00005  -3.09551
   D206      -0.13724   0.00000  -0.00009   0.00005  -0.00004  -0.13728
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003904     0.001800     NO 
 RMS     Displacement     0.000762     0.001200     YES
 Predicted change in Energy=-1.287194D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.626864   -1.234797    0.935917
      2          6           0        6.131021   -0.056080    0.076439
      3          6           0        5.179386    1.157959    0.095624
      4          6           0        3.851283    0.901413   -0.613884
      5          8           0        3.728706    0.063840   -1.552631
      6          8           0        2.819427    1.651741   -0.177887
      7          6           0        2.518582   -4.902756   -1.634641
      8          6           0        1.256306   -4.901640   -2.522751
      9          6           0        0.386608   -3.695506   -2.288978
     10          6           0        0.449845   -2.668086   -1.361794
     11          7           0       -0.732374   -3.392502   -3.085588
     12          6           0       -1.293023   -2.221705   -2.638768
     13          7           0       -0.596622   -1.760465   -1.591435
     14          6           0       -4.496057   -3.440744    2.494916
     15          6           0       -4.838500   -1.952453    2.716008
     16          6           0       -3.922598   -1.023550    1.964023
     17          6           0       -2.910914   -1.248615    1.043225
     18          7           0       -3.966433    0.373429    2.110180
     19          6           0       -3.006622    0.935905    1.301598
     20          7           0       -2.352412   -0.025991    0.641152
     21          1           0        4.661017   -1.598955    0.562249
     22          1           0        5.507264   -0.935744    1.988192
     23          1           0        6.334879   -2.073005    0.907860
     24          1           0        7.120185    0.263195    0.434599
     25          1           0        6.250364   -0.390368   -0.961318
     26          1           0        4.968324    1.486043    1.121488
     27          1           0        5.654589    2.010365   -0.414368
     28          1           0        3.132581   -4.013951   -1.820801
     29          1           0        3.127850   -5.788650   -1.845287
     30          1           0        2.254592   -4.922668   -0.569994
     31          1           0        1.560132   -4.931922   -3.579970
     32          1           0        0.678399   -5.819833   -2.337195
     33          1           0        1.164883   -2.497733   -0.574984
     34          1           0       -1.057847   -3.940167   -3.872150
     35          1           0       -2.148361   -1.738445   -3.081851
     36          1           0       -4.584223   -3.716104    1.436725
     37          1           0       -3.475100   -3.665925    2.825798
     38          1           0       -5.183980   -4.075728    3.063899
     39          1           0       -4.786319   -1.726120    3.791684
     40          1           0       -5.880467   -1.771972    2.411063
     41          1           0       -2.543910   -2.185180    0.658491
     42          1           0       -4.591054    0.880226    2.724513
     43          1           0       -2.794735    1.989769    1.227551
     44          8           0        0.909074    0.985359   -1.513901
     45          1           0        1.383247    0.438030   -2.175826
     46          1           0        1.836577    1.376124   -0.797148
     47          6           0       -2.794594    1.970535   -2.322140
     48          8           0       -2.126256    0.904704   -2.152266
     49          7           0       -2.219174    3.206250   -2.256511
     50          6           0       -0.776690    3.414386   -2.111700
     51          6           0       -0.291562    3.505324   -0.658484
     52          8           0       -0.763264    2.730644    0.240097
     53          7           0        0.706282    4.387536   -0.427926
     54          1           0       -0.242510    2.538959   -2.508054
     55          1           0       -0.488967    4.303922   -2.683046
     56          1           0       -2.814196    4.019656   -2.361770
     57          1           0        1.061730    4.924399   -1.211407
     58          6           0        1.471125    4.442982    0.833273
     59          1           0        2.050044    5.370643    0.852977
     60          1           0        0.779793    4.443706    1.682144
     61          1           0        2.147192    3.581336    0.891691
     62          6           0       -4.278114    1.915161   -2.631830
     63          1           0       -4.421954    1.425487   -3.602068
     64          1           0       -4.780064    1.300528   -1.877664
     65          1           0       -4.750293    2.902189   -2.666303
     66         30           0       -0.682082    0.115632   -0.657897
     67          6           0        1.887872   -0.373390    4.486913
     68          1           0        2.125855    0.689880    4.649270
     69          1           0        2.707890   -0.928019    4.961966
     70          6           0        1.906303   -0.714107    2.978699
     71          1           0        2.912524   -0.546446    2.566517
     72          1           0        1.683190   -1.776519    2.829662
     73          8           0        0.502344   -0.484637    1.017703
     74          6           0        0.948920    0.060342    2.081673
     75          7           0        0.614567    1.330194    2.415054
     76          1           0        1.008765    1.760064    3.240434
     77          1           0        0.092078    1.911644    1.751163
     78          6           0        0.560483   -0.735263    5.187971
     79          1           0        0.358430   -1.810941    5.102279
     80          1           0        0.601886   -0.487232    6.255640
     81          1           0       -0.290432   -0.197785    4.749024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935354      0.0764043      0.0697165
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.5729381216 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118768.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000047   -0.000024   -0.000025 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98560677     A.U. after    6 cycles
            NFock=  6  Conv=0.60D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118768.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001284    0.000000890   -0.000000377
      3        6          -0.000002470   -0.000002716    0.000002833
      4        6           0.000009146    0.000005246   -0.000005065
      5        8          -0.000006959   -0.000002769    0.000000606
      6        8          -0.000020837    0.000001481   -0.000007507
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000656    0.000000253    0.000000975
      9        6          -0.000001595   -0.000000416   -0.000002666
     10        6          -0.000000967    0.000000349   -0.000000399
     11        7           0.000001654    0.000000745   -0.000000376
     12        6          -0.000002872   -0.000002433    0.000003174
     13        7           0.000002751    0.000003579    0.000002008
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000677   -0.000000040    0.000000049
     16        6          -0.000000095    0.000000928   -0.000001806
     17        6           0.000000241    0.000003009    0.000000512
     18        7          -0.000000228   -0.000003831    0.000000159
     19        6          -0.000002169    0.000003025   -0.000001827
     20        7           0.000003095   -0.000001765   -0.000001234
     21        1          -0.000001106    0.000000875    0.000000068
     22        1          -0.000000790   -0.000000466   -0.000000401
     23        1          -0.000000498   -0.000000417   -0.000000461
     24        1          -0.000000314    0.000000297    0.000000186
     25        1          -0.000000383   -0.000000794   -0.000000036
     26        1           0.000000004    0.000000463   -0.000001249
     27        1           0.000000641    0.000000526   -0.000001246
     28        1          -0.000000378    0.000000473    0.000000064
     29        1           0.000000343    0.000000204    0.000000474
     30        1           0.000000055    0.000000136    0.000000107
     31        1          -0.000000346    0.000000502   -0.000000165
     32        1           0.000000495   -0.000000059    0.000000021
     33        1          -0.000000380    0.000000376   -0.000000105
     34        1          -0.000000454    0.000000196    0.000000234
     35        1           0.000000693   -0.000000530   -0.000000776
     36        1           0.000000097   -0.000000282   -0.000000020
     37        1           0.000000062    0.000000062    0.000000107
     38        1           0.000000269   -0.000000370    0.000000259
     39        1           0.000000556    0.000000589   -0.000000147
     40        1           0.000000205   -0.000000441    0.000000312
     41        1           0.000000833   -0.000000485    0.000000107
     42        1           0.000000234    0.000000343    0.000000551
     43        1           0.000000741   -0.000000439    0.000000483
     44        8          -0.000003859   -0.000003336    0.000001485
     45        1           0.000007258    0.000000547    0.000005448
     46        1           0.000014006    0.000000812    0.000006004
     47        6          -0.000000194   -0.000002856    0.000003287
     48        8           0.000000917    0.000002097   -0.000006511
     49        7          -0.000001960    0.000001825    0.000001749
     50        6           0.000003661   -0.000000734   -0.000002875
     51        6          -0.000008933    0.000007935    0.000002436
     52        8           0.000005638   -0.000001842   -0.000004308
     53        7           0.000001518   -0.000005717   -0.000000162
     54        1          -0.000000682   -0.000000561    0.000001100
     55        1          -0.000000384   -0.000000201    0.000000763
     56        1           0.000000191   -0.000000308   -0.000001242
     57        1           0.000000303    0.000000870   -0.000000286
     58        6           0.000001320   -0.000000148    0.000001260
     59        1          -0.000000126   -0.000000565    0.000000101
     60        1           0.000000342    0.000000800   -0.000000980
     61        1          -0.000000364    0.000000463    0.000001112
     62        6           0.000000365   -0.000000199   -0.000000445
     63        1          -0.000000245    0.000000359    0.000000102
     64        1          -0.000000061   -0.000000119    0.000000172
     65        1          -0.000000030    0.000000003   -0.000000016
     66       30           0.000000076   -0.000005878    0.000006387
     67        6          -0.000000602    0.000000329    0.000001222
     68        1           0.000000051    0.000002326   -0.000001119
     69        1          -0.000000791   -0.000000991   -0.000000381
     70        6          -0.000000854   -0.000004518   -0.000001403
     71        1           0.000000932    0.000001922    0.000000407
     72        1           0.000000765    0.000001423    0.000000191
     73        8          -0.000005343    0.000008732   -0.000009019
     74        6           0.000005267   -0.000007991    0.000008092
     75        7          -0.000003987    0.000001017    0.000005262
     76        1          -0.000000953    0.000000800   -0.000002332
     77        1           0.000003305   -0.000000410   -0.000001081
     78        6           0.000001314   -0.000001583   -0.000000347
     79        1           0.000000087   -0.000001248    0.000000362
     80        1          -0.000000293    0.000000067   -0.000001696
     81        1           0.000000312    0.000001416    0.000000100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020837 RMS     0.000002924

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000017378 RMS     0.000001472
 Search for a local minimum.
 Step number  62 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58   59   60
                                                     61   62
 DE=  7.32D-08 DEPred=-1.29D-08 R=-5.69D+00
 Trust test=-5.69D+00 RLast= 2.80D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1 -1 -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1
 ITU=  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00066   0.00087   0.00119   0.00175   0.00220
     Eigenvalues ---    0.00227   0.00231   0.00232   0.00238   0.00284
     Eigenvalues ---    0.00364   0.00380   0.00419   0.00453   0.00470
     Eigenvalues ---    0.00552   0.00595   0.00733   0.01016   0.01051
     Eigenvalues ---    0.01173   0.01233   0.01344   0.01366   0.01495
     Eigenvalues ---    0.01517   0.01711   0.01810   0.01813   0.01908
     Eigenvalues ---    0.01968   0.01990   0.02038   0.02128   0.02162
     Eigenvalues ---    0.02233   0.02241   0.02387   0.02441   0.02581
     Eigenvalues ---    0.02832   0.03155   0.03257   0.03455   0.03480
     Eigenvalues ---    0.03606   0.03703   0.03847   0.03926   0.04091
     Eigenvalues ---    0.04106   0.04141   0.04327   0.04471   0.04562
     Eigenvalues ---    0.04721   0.04843   0.05035   0.05135   0.05359
     Eigenvalues ---    0.05385   0.05401   0.05403   0.05423   0.05451
     Eigenvalues ---    0.05485   0.05499   0.05519   0.05530   0.05711
     Eigenvalues ---    0.05903   0.05999   0.06458   0.06898   0.06948
     Eigenvalues ---    0.07208   0.07494   0.07542   0.07593   0.07929
     Eigenvalues ---    0.08283   0.08363   0.08579   0.08859   0.09338
     Eigenvalues ---    0.09369   0.09420   0.09479   0.09653   0.09769
     Eigenvalues ---    0.09903   0.10101   0.10344   0.10781   0.11223
     Eigenvalues ---    0.12202   0.12434   0.12561   0.12843   0.12904
     Eigenvalues ---    0.13032   0.13231   0.13602   0.13973   0.14566
     Eigenvalues ---    0.15350   0.15603   0.15797   0.15884   0.15946
     Eigenvalues ---    0.15967   0.15977   0.15981   0.15993   0.15995
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16016   0.16017   0.16028
     Eigenvalues ---    0.16044   0.16056   0.16078   0.16096   0.16168
     Eigenvalues ---    0.16194   0.16256   0.16440   0.17122   0.18295
     Eigenvalues ---    0.20433   0.20580   0.20930   0.21143   0.21796
     Eigenvalues ---    0.22029   0.22157   0.22486   0.22633   0.22863
     Eigenvalues ---    0.22927   0.23148   0.23518   0.23569   0.23916
     Eigenvalues ---    0.24296   0.24622   0.24854   0.25019   0.26171
     Eigenvalues ---    0.27745   0.27890   0.28071   0.28199   0.28285
     Eigenvalues ---    0.28362   0.28741   0.29373   0.29668   0.30174
     Eigenvalues ---    0.30780   0.31688   0.32063   0.32247   0.33422
     Eigenvalues ---    0.33594   0.33634   0.33670   0.33678   0.33755
     Eigenvalues ---    0.33768   0.33785   0.33860   0.33986   0.33999
     Eigenvalues ---    0.34036   0.34041   0.34055   0.34076   0.34094
     Eigenvalues ---    0.34135   0.34146   0.34168   0.34172   0.34276
     Eigenvalues ---    0.34287   0.34305   0.34315   0.34351   0.34734
     Eigenvalues ---    0.35300   0.35580   0.36285   0.36304   0.36320
     Eigenvalues ---    0.36349   0.37022   0.37160   0.37235   0.37269
     Eigenvalues ---    0.37309   0.37427   0.38017   0.39237   0.39686
     Eigenvalues ---    0.40758   0.42438   0.42655   0.45165   0.45292
     Eigenvalues ---    0.45474   0.45567   0.45606   0.45622   0.47912
     Eigenvalues ---    0.48384   0.48712   0.49149   0.49243   0.49886
     Eigenvalues ---    0.51721   0.54914   0.55498   0.55908   0.57087
     Eigenvalues ---    0.71585   0.73184   0.74998   0.794341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    62   61   60   59   58
 RFO step:  Lambda=-2.05044942D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.35444   -0.22690   -0.38731    0.26966   -0.00989
 Iteration  1 RMS(Cart)=  0.00043788 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91671   0.00000   0.00000   0.00000   0.00000   2.91670
    R2        2.07448   0.00000   0.00000   0.00000  -0.00001   2.07448
    R3        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
    R4        2.07411   0.00000   0.00000   0.00000   0.00000   2.07411
    R5        2.91525   0.00000  -0.00001   0.00000  -0.00001   2.91524
    R6        2.07755   0.00000   0.00000   0.00000   0.00000   2.07755
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88645   0.00000   0.00000   0.00001   0.00000   2.88645
    R9        2.07404   0.00000   0.00000   0.00000   0.00001   2.07405
   R10        2.08085   0.00000   0.00000   0.00000   0.00000   2.08085
   R11        2.38869   0.00000   0.00001  -0.00001   0.00000   2.38869
   R12        2.54785  -0.00001  -0.00001   0.00000  -0.00001   2.54784
   R13        4.64026   0.00001  -0.00019   0.00052   0.00034   4.64059
   R14        2.25618   0.00002   0.00010  -0.00001   0.00009   2.25627
   R15        2.91660   0.00000   0.00000   0.00000   0.00000   2.91660
   R16        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
   R17        2.07043   0.00000   0.00000   0.00000   0.00000   2.07042
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84452   0.00000   0.00000   0.00000   0.00000   2.84451
   R20        2.07950   0.00000   0.00000   0.00000   0.00000   2.07950
   R21        2.07997   0.00000   0.00000   0.00000   0.00000   2.07997
   R22        2.61798   0.00000   0.00000   0.00000   0.00000   2.61798
   R23        2.65808   0.00000   0.00000   0.00000   0.00000   2.65809
   R24        2.65344   0.00000   0.00000   0.00000   0.00001   2.65344
   R25        2.03474   0.00000   0.00000   0.00000   0.00000   2.03475
   R26        2.59433   0.00000   0.00000   0.00000   0.00000   2.59432
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53154   0.00000   0.00000   0.00000   0.00000   2.53154
   R29        2.03658   0.00000   0.00000   0.00000   0.00000   2.03658
   R30        3.96326   0.00000  -0.00003   0.00001  -0.00002   3.96324
   R31        2.91604   0.00000   0.00000   0.00000   0.00000   2.91604
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07228   0.00000   0.00000   0.00000   0.00000   2.07228
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84541   0.00000   0.00000   0.00000   0.00000   2.84541
   R36        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61986   0.00000   0.00000   0.00000   0.00000   2.61987
   R39        2.65561   0.00000  -0.00001   0.00000  -0.00001   2.65560
   R40        2.65128   0.00000   0.00000   0.00000   0.00000   2.65128
   R41        2.03518   0.00000   0.00000   0.00000   0.00000   2.03518
   R42        2.59892   0.00000   0.00000   0.00000   0.00000   2.59892
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52787   0.00000   0.00000   0.00000   0.00000   2.52788
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00764   0.00000   0.00001   0.00001   0.00002   4.00766
   R47        1.85401   0.00000   0.00000   0.00000   0.00000   1.85401
   R48        2.33494   0.00000  -0.00009   0.00007  -0.00002   2.33491
   R49        3.78933   0.00000  -0.00001   0.00003   0.00002   3.78936
   R50        2.39893   0.00000   0.00000   0.00000   0.00000   2.39893
   R51        2.57891   0.00000   0.00000   0.00001   0.00000   2.57891
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20073   0.00000  -0.00006   0.00002  -0.00004   4.20068
   R54        2.76769   0.00000   0.00000   0.00000   0.00000   2.76769
   R55        1.91484   0.00000   0.00000   0.00000   0.00000   1.91484
   R56        2.90026   0.00000   0.00000   0.00000   0.00000   2.90025
   R57        2.07768   0.00000   0.00000   0.00000   0.00001   2.07769
   R58        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R59        2.41270   0.00001   0.00000   0.00001   0.00001   2.41271
   R60        2.55438  -0.00001   0.00000   0.00000  -0.00001   2.55437
   R61        5.22716   0.00000   0.00039  -0.00016   0.00023   5.22739
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78930   0.00000   0.00000   0.00000   0.00000   2.78930
   R64        2.06672   0.00000   0.00000   0.00000   0.00000   2.06671
   R65        2.06882   0.00000   0.00000   0.00000   0.00000   2.06882
   R66        2.07260   0.00000   0.00000   0.00000   0.00000   2.07260
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.04014   0.00000   0.00003  -0.00001   0.00002   4.04016
   R71        2.08174   0.00000  -0.00001   0.00001   0.00000   2.08174
   R72        2.07502   0.00000   0.00000   0.00000   0.00000   2.07502
   R73        2.92214   0.00000  -0.00001   0.00000   0.00000   2.92214
   R74        2.91802   0.00000   0.00000   0.00000   0.00001   2.91802
   R75        2.07912   0.00000   0.00000   0.00000   0.00000   2.07911
   R76        2.07071   0.00000   0.00000   0.00000   0.00000   2.07070
   R77        2.87897   0.00000   0.00001  -0.00001   0.00000   2.87897
   R78        2.41150  -0.00001   0.00000   0.00000   0.00000   2.41150
   R79        2.56018   0.00000   0.00000   0.00000   0.00000   2.56019
   R80        1.90987   0.00000   0.00000   0.00000   0.00000   1.90987
   R81        1.93808   0.00000  -0.00001   0.00000   0.00000   1.93808
   R82        2.07461   0.00000  -0.00001   0.00000   0.00000   2.07461
   R83        2.07281   0.00000   0.00000   0.00000   0.00000   2.07281
   R84        2.07493   0.00000   0.00000   0.00000   0.00000   2.07493
    A1        1.92962   0.00000   0.00000   0.00000   0.00000   1.92962
    A2        1.93953   0.00000   0.00000   0.00000   0.00000   1.93953
    A3        1.93722   0.00000   0.00000   0.00000   0.00000   1.93722
    A4        1.89654   0.00000   0.00000   0.00000   0.00001   1.89654
    A5        1.88128   0.00000   0.00000   0.00000   0.00000   1.88128
    A6        1.87768   0.00000   0.00000   0.00000  -0.00001   1.87767
    A7        1.97423   0.00000   0.00000   0.00001   0.00001   1.97423
    A8        1.91162   0.00000   0.00000   0.00000   0.00000   1.91162
    A9        1.90674   0.00000  -0.00001   0.00000  -0.00001   1.90674
   A10        1.89909   0.00000   0.00000   0.00000  -0.00001   1.89908
   A11        1.89521   0.00000   0.00001   0.00000   0.00001   1.89522
   A12        1.87429   0.00000   0.00000   0.00000   0.00000   1.87429
   A13        1.98058   0.00000   0.00001   0.00002   0.00002   1.98061
   A14        1.94496   0.00000  -0.00001   0.00000  -0.00001   1.94496
   A15        1.91477   0.00000   0.00001   0.00000   0.00002   1.91478
   A16        1.89354   0.00000  -0.00001   0.00000  -0.00001   1.89354
   A17        1.86515   0.00000   0.00000  -0.00001  -0.00001   1.86514
   A18        1.85927   0.00000  -0.00001  -0.00001  -0.00002   1.85925
   A19        2.14192   0.00000   0.00000   0.00000   0.00000   2.14192
   A20        2.00618   0.00000   0.00000  -0.00001  -0.00001   2.00617
   A21        2.13495   0.00000   0.00000   0.00001   0.00001   2.13496
   A22        1.75192   0.00000   0.00001  -0.00004  -0.00003   1.75189
   A23        1.91115   0.00000  -0.00002   0.00004   0.00002   1.91117
   A24        1.93884   0.00000   0.00000   0.00000   0.00000   1.93884
   A25        1.92278   0.00000   0.00000   0.00000   0.00000   1.92277
   A26        1.94081   0.00000   0.00000   0.00000   0.00000   1.94081
   A27        1.88754   0.00000   0.00000   0.00000   0.00000   1.88754
   A28        1.89052   0.00000   0.00000   0.00000   0.00000   1.89052
   A29        1.88149   0.00000   0.00000   0.00000   0.00001   1.88149
   A30        1.96465   0.00000   0.00001  -0.00001   0.00000   1.96465
   A31        1.90393   0.00000   0.00000   0.00000   0.00000   1.90392
   A32        1.90901   0.00000   0.00000   0.00000   0.00000   1.90901
   A33        1.90793   0.00000   0.00000   0.00000   0.00000   1.90793
   A34        1.91654   0.00000  -0.00001   0.00000  -0.00001   1.91653
   A35        1.85873   0.00000   0.00000   0.00000   0.00000   1.85873
   A36        2.30745   0.00000   0.00001   0.00000   0.00000   2.30746
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   D118       0.17693   0.00000   0.00003   0.00012   0.00015   0.17708
   D119      -2.09957   0.00000   0.00002   0.00011   0.00013  -2.09944
   D120       0.02877   0.00000  -0.00003   0.00005   0.00001   0.02878
   D121      -1.60015   0.00000  -0.00005   0.00004  -0.00001  -1.60016
   D122      -3.00989   0.00000  -0.00001   0.00003   0.00002  -3.00987
   D123       1.67865   0.00000   0.00000   0.00003   0.00003   1.67868
   D124      -2.09305   0.00000  -0.00002   0.00001  -0.00001  -2.09306
   D125       2.56122   0.00000  -0.00004   0.00000  -0.00003   2.56118
   D126       1.15148   0.00000   0.00001  -0.00001   0.00000   1.15148
   D127      -0.44317   0.00000   0.00002  -0.00001   0.00001  -0.44316
   D128       0.87027   0.00000   0.00000  -0.00009  -0.00008   0.87019
   D129      -2.28885   0.00000  -0.00001  -0.00003  -0.00005  -2.28889
   D130       0.10265   0.00000   0.00000   0.00003   0.00003   0.10268
   D131      -3.09660   0.00000   0.00001   0.00004   0.00005  -3.09654
   D132      -3.02203   0.00000   0.00001  -0.00002  -0.00001  -3.02204
   D133       0.06191   0.00000   0.00003  -0.00001   0.00002   0.06192
   D134      -1.11992   0.00000  -0.00002  -0.00007  -0.00010  -1.12001
   D135       0.92226   0.00000  -0.00002  -0.00007  -0.00009   0.92217
   D136       3.05190   0.00000  -0.00002  -0.00007  -0.00009   3.05181
   D137       2.00501   0.00000  -0.00003  -0.00002  -0.00006   2.00495
   D138      -2.23600   0.00000  -0.00003  -0.00002  -0.00006  -2.23606
   D139      -0.10636   0.00000  -0.00003  -0.00002  -0.00005  -0.10641
   D140       3.05631   0.00000  -0.00001   0.00010   0.00009   3.05640
   D141       1.24052   0.00000  -0.00004   0.00010   0.00006   1.24058
   D142      -1.48564   0.00000   0.00004   0.00005   0.00009  -1.48555
   D143      -0.17942   0.00000   0.00002   0.00007   0.00008  -0.17934
   D144      -0.08595   0.00000  -0.00001   0.00013   0.00013  -0.08583
   D145      -1.57822   0.00000  -0.00003   0.00001  -0.00002  -1.57824
   D146       0.43913   0.00000  -0.00003   0.00001  -0.00002   0.43911
   D147       2.52111   0.00000  -0.00004   0.00001  -0.00003   2.52107
   D148       1.62104   0.00000  -0.00005   0.00000  -0.00005   1.62099
   D149      -2.64480   0.00000  -0.00005   0.00000  -0.00005  -2.64485
   D150      -0.56282   0.00000  -0.00006   0.00000  -0.00006  -0.56288
   D151       0.70924   0.00000  -0.00005   0.00002  -0.00002   0.70922
   D152      -2.50018   0.00000  -0.00007   0.00004  -0.00003  -2.50021
   D153      -1.36479   0.00000  -0.00004   0.00001  -0.00003  -1.36482
   D154       1.70897   0.00000  -0.00006   0.00003  -0.00003   1.70894
   D155       2.87038   0.00000  -0.00004   0.00002  -0.00002   2.87036
   D156      -0.33905   0.00000  -0.00006   0.00004  -0.00002  -0.33907
   D157       0.86280   0.00000   0.00002   0.00000   0.00002   0.86283
   D158      -2.20566   0.00000   0.00005  -0.00002   0.00003  -2.20563
   D159       0.00358   0.00000   0.00001   0.00000   0.00002   0.00359
   D160      -2.93797   0.00000   0.00000   0.00000   0.00000  -2.93797
   D161       3.07555   0.00000  -0.00001   0.00002   0.00001   3.07556
   D162       0.13400   0.00000  -0.00002   0.00002   0.00000   0.13400
   D163      -2.63963   0.00000  -0.00005   0.00000  -0.00005  -2.63968
   D164       0.55941   0.00000  -0.00002  -0.00003  -0.00005   0.55936
   D165      -1.12462   0.00000  -0.00004  -0.00002  -0.00006  -1.12468
   D166       2.14051   0.00000  -0.00007   0.00000  -0.00007   2.14044
   D167      -2.91946   0.00000   0.00008  -0.00001   0.00007  -2.91939
   D168      -0.84881   0.00000   0.00008  -0.00001   0.00007  -0.84874
   D169       1.26810   0.00000   0.00007   0.00000   0.00006   1.26816
   D170       0.42051   0.00000   0.00006  -0.00001   0.00005   0.42057
   D171       2.49117   0.00000   0.00007  -0.00001   0.00006   2.49122
   D172      -1.67511   0.00000   0.00005   0.00000   0.00005  -1.67506
   D173       3.13519   0.00000   0.00001   0.00004   0.00005   3.13524
   D174      -1.33332   0.00000   0.00004   0.00004   0.00008  -1.33324
   D175       1.39621   0.00000  -0.00004   0.00009   0.00005   1.39626
   D176       0.07586   0.00000  -0.00002   0.00007   0.00005   0.07591
   D177       1.08441   0.00000   0.00000   0.00004   0.00004   1.08444
   D178       3.12692   0.00000   0.00001   0.00005   0.00006   3.12698
   D179      -1.02972   0.00000   0.00001   0.00005   0.00006  -1.02966
   D180      -0.91329   0.00000   0.00000   0.00004   0.00003  -0.91326
   D181       1.12922   0.00000   0.00001   0.00005   0.00005   1.12927
   D182      -3.02742   0.00000   0.00001   0.00004   0.00005  -3.02736
   D183      -3.02325   0.00000   0.00000   0.00004   0.00004  -3.02321
   D184      -0.98074   0.00000   0.00001   0.00005   0.00006  -0.98068
   D185       1.14581   0.00000   0.00001   0.00005   0.00006   1.14587
   D186      -3.05905   0.00000  -0.00003  -0.00002  -0.00006  -3.05911
   D187      -0.97399   0.00000  -0.00003  -0.00002  -0.00005  -0.97404
   D188       1.12782   0.00000  -0.00003  -0.00003  -0.00006   1.12776
   D189      -1.05135   0.00000  -0.00004  -0.00002  -0.00006  -1.05141
   D190       1.03371   0.00000  -0.00004  -0.00002  -0.00005   1.03366
   D191       3.13552   0.00000  -0.00004  -0.00002  -0.00006   3.13546
   D192       1.04353   0.00000  -0.00004  -0.00002  -0.00006   1.04347
   D193       3.12860   0.00000  -0.00004  -0.00002  -0.00006   3.12854
   D194      -1.05278   0.00000  -0.00004  -0.00002  -0.00006  -1.05284
   D195      -2.63870   0.00000  -0.00009   0.00005  -0.00004  -2.63874
   D196       0.53120   0.00000  -0.00007   0.00005  -0.00002   0.53117
   D197       1.49434   0.00000  -0.00010   0.00006  -0.00004   1.49430
   D198      -1.61895   0.00000  -0.00007   0.00006  -0.00002  -1.61897
   D199      -0.48012   0.00000  -0.00009   0.00006  -0.00004  -0.48015
   D200       2.68978   0.00000  -0.00007   0.00005  -0.00002   2.68976
   D201      -3.03261   0.00000   0.00004  -0.00011  -0.00007  -3.03268
   D202       0.08006   0.00000   0.00001  -0.00011  -0.00009   0.07997
   D203       0.01728   0.00000  -0.00002  -0.00001  -0.00003   0.01725
   D204       2.97552   0.00000  -0.00002   0.00007   0.00005   2.97557
   D205      -3.09551   0.00000   0.00001  -0.00002  -0.00001  -3.09553
   D206      -0.13728   0.00000   0.00001   0.00006   0.00007  -0.13721
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.002598     0.001800     NO 
 RMS     Displacement     0.000438     0.001200     YES
 Predicted change in Energy=-5.082492D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.627181   -1.234548    0.935880
      2          6           0        6.131108   -0.055690    0.076462
      3          6           0        5.179277    1.158188    0.095753
      4          6           0        3.851201    0.901518   -0.613766
      5          8           0        3.728669    0.063806   -1.552396
      6          8           0        2.819329    1.651890   -0.177896
      7          6           0        2.518886   -4.902524   -1.634638
      8          6           0        1.256701   -4.901445   -2.522876
      9          6           0        0.386869   -3.695409   -2.289097
     10          6           0        0.450031   -2.667943   -1.361959
     11          7           0       -0.732202   -3.392583   -3.085650
     12          6           0       -1.292974   -2.221841   -2.638846
     13          7           0       -0.596567   -1.760463   -1.591578
     14          6           0       -4.495556   -3.440962    2.495411
     15          6           0       -4.838555   -1.952703    2.715859
     16          6           0       -3.922614   -1.023765    1.963965
     17          6           0       -2.910939   -1.248785    1.043145
     18          7           0       -3.966451    0.373204    2.110184
     19          6           0       -3.006649    0.935723    1.301620
     20          7           0       -2.352441   -0.026143    0.641126
     21          1           0        4.661395   -1.598855    0.562208
     22          1           0        5.507553   -0.935584    1.988179
     23          1           0        6.335350   -2.072625    0.907760
     24          1           0        7.120230    0.263732    0.434611
     25          1           0        6.250482   -0.389902   -0.961316
     26          1           0        4.968171    1.486151    1.121650
     27          1           0        5.654331    2.010729   -0.414151
     28          1           0        3.132828   -4.013652   -1.820666
     29          1           0        3.128251   -5.788347   -1.845300
     30          1           0        2.254790   -4.922545   -0.570020
     31          1           0        1.560640   -4.931615   -3.580065
     32          1           0        0.678852   -5.819702   -2.337452
     33          1           0        1.165099   -2.497471   -0.575201
     34          1           0       -1.057655   -3.940326   -3.872166
     35          1           0       -2.148408   -1.738717   -3.081892
     36          1           0       -4.583185   -3.716708    1.437276
     37          1           0       -3.474672   -3.665714    2.826804
     38          1           0       -5.183535   -4.075969    3.064302
     39          1           0       -4.786927   -1.725988    3.791480
     40          1           0       -5.880444   -1.772652    2.410388
     41          1           0       -2.543927   -2.185333    0.658378
     42          1           0       -4.591063    0.879969    2.724551
     43          1           0       -2.794765    1.989590    1.227625
     44          8           0        0.908975    0.985439   -1.513944
     45          1           0        1.383126    0.438123   -2.175897
     46          1           0        1.836462    1.376241   -0.797212
     47          6           0       -2.794722    1.970478   -2.322115
     48          8           0       -2.126363    0.904663   -2.152230
     49          7           0       -2.219342    3.206211   -2.256453
     50          6           0       -0.776868    3.414398   -2.111622
     51          6           0       -0.291757    3.505355   -0.658402
     52          8           0       -0.763469    2.730667    0.240171
     53          7           0        0.706075    4.387572   -0.427834
     54          1           0       -0.242649    2.538988   -2.507969
     55          1           0       -0.489167    4.303938   -2.682973
     56          1           0       -2.814395    4.019598   -2.361678
     57          1           0        1.061520    4.924444   -1.211311
     58          6           0        1.470904    4.443036    0.833371
     59          1           0        2.049759    5.370734    0.853104
     60          1           0        0.779566    4.443688    1.682238
     61          1           0        2.147025    3.581429    0.891764
     62          6           0       -4.278240    1.915065   -2.631808
     63          1           0       -4.422053    1.425465   -3.602088
     64          1           0       -4.780167    1.300350   -1.877694
     65          1           0       -4.750460    2.902076   -2.666205
     66         30           0       -0.682132    0.115577   -0.657958
     67          6           0        1.887857   -0.373354    4.486849
     68          1           0        2.125745    0.689936    4.649212
     69          1           0        2.707930   -0.927912    4.961891
     70          6           0        1.906300   -0.714069    2.978636
     71          1           0        2.912508   -0.546355    2.566446
     72          1           0        1.683226   -1.776487    2.829595
     73          8           0        0.502381   -0.484643    1.017612
     74          6           0        0.948892    0.060343    2.081603
     75          7           0        0.614476    1.330175    2.415001
     76          1           0        1.008625    1.760035    3.240409
     77          1           0        0.091930    1.911607    1.751143
     78          6           0        0.560507   -0.735354    5.187921
     79          1           0        0.358524   -1.811038    5.102175
     80          1           0        0.601919   -0.487375    6.255603
     81          1           0       -0.290451   -0.197903    4.749024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935354      0.0764036      0.0697160
 Standard basis: LANL2DZ (5D, 7F)
 There are   432 symmetry adapted cartesian basis functions of A   symmetry.
 There are   430 symmetry adapted basis functions of A   symmetry.
   430 basis functions,  1115 primitive gaussians,   432 cartesian basis functions
   145 alpha electrons      145 beta electrons
       nuclear repulsion energy      4791.5653309350 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118767.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   430 RedAO= T EigKep=  1.67D-03  NBF=   430
 NBsUse=   430 1.00D-06 EigRej= -1.00D+00 NBFU=   430
 Initial guess from the checkpoint file:  "crystal_high_Zn_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000007    0.000000   -0.000027 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1802.98560668     A.U. after    6 cycles
            NFock=  6  Conv=0.34D-08     -V/T= 1.9785
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37675 NPrTT=  265048 LenC2=   33014 LenP2D=  118767.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000066    0.000000976   -0.000000271
      3        6          -0.000002076   -0.000001419    0.000001482
      4        6           0.000008666    0.000001538   -0.000005929
      5        8          -0.000005563   -0.000000364    0.000001094
      6        8          -0.000010696    0.000002871   -0.000000210
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000457    0.000000183    0.000000456
      9        6          -0.000000620   -0.000000784   -0.000002847
     10        6          -0.000001695   -0.000000182    0.000001948
     11        7           0.000000971    0.000000714   -0.000000416
     12        6          -0.000001710   -0.000000197    0.000002455
     13        7          -0.000000049    0.000000879   -0.000000627
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000368   -0.000000174   -0.000000122
     16        6           0.000000366    0.000000146   -0.000000064
     17        6          -0.000001415    0.000001798   -0.000000400
     18        7           0.000000213   -0.000001527   -0.000000124
     19        6          -0.000001777    0.000001495   -0.000002113
     20        7           0.000001983   -0.000000539   -0.000000725
     21        1           0.000000093    0.000000263    0.000000244
     22        1          -0.000000294   -0.000000144   -0.000000098
     23        1          -0.000000027   -0.000000258   -0.000000089
     24        1          -0.000000128   -0.000000018    0.000000144
     25        1           0.000000079   -0.000000180   -0.000000045
     26        1           0.000000222    0.000000187   -0.000000450
     27        1          -0.000000012    0.000000377   -0.000000612
     28        1          -0.000000269    0.000000134   -0.000000023
     29        1          -0.000000009   -0.000000009    0.000000251
     30        1          -0.000000024    0.000000090    0.000000154
     31        1          -0.000000089    0.000000386   -0.000000081
     32        1           0.000000283   -0.000000166    0.000000222
     33        1           0.000000144    0.000000488   -0.000000326
     34        1          -0.000000393    0.000000119    0.000000214
     35        1           0.000000612   -0.000000395   -0.000000488
     36        1           0.000000034   -0.000000033    0.000000005
     37        1          -0.000000120   -0.000000073   -0.000000035
     38        1           0.000000014   -0.000000316    0.000000114
     39        1           0.000000023    0.000000011   -0.000000013
     40        1           0.000000190   -0.000000072   -0.000000220
     41        1           0.000000630   -0.000000416    0.000000312
     42        1           0.000000357    0.000000434    0.000000427
     43        1           0.000000515   -0.000000048    0.000000779
     44        8          -0.000008460   -0.000001343   -0.000000437
     45        1           0.000005861    0.000000794    0.000003663
     46        1           0.000009142   -0.000003613    0.000003572
     47        6           0.000001076   -0.000003200   -0.000003437
     48        8          -0.000000671    0.000002925   -0.000003685
     49        7          -0.000001902    0.000001207    0.000002286
     50        6           0.000002181   -0.000000477   -0.000000529
     51        6          -0.000003461    0.000003239    0.000002003
     52        8           0.000002861   -0.000000056   -0.000003184
     53        7           0.000000789   -0.000003079    0.000000156
     54        1           0.000000308    0.000000356    0.000000167
     55        1          -0.000000365    0.000000292    0.000000265
     56        1           0.000000168   -0.000000215   -0.000000481
     57        1           0.000000072    0.000000647   -0.000000292
     58        6           0.000001605   -0.000001498    0.000000814
     59        1          -0.000000801   -0.000000156   -0.000000163
     60        1           0.000000084    0.000000917   -0.000000263
     61        1          -0.000000659    0.000000729    0.000000674
     62        6          -0.000000318    0.000000203    0.000001270
     63        1           0.000000604    0.000000261    0.000000474
     64        1          -0.000000661    0.000000010    0.000000146
     65        1          -0.000000096    0.000000046    0.000000162
     66       30           0.000001984   -0.000005422    0.000004523
     67        6           0.000000092   -0.000002064    0.000000562
     68        1          -0.000000321    0.000002287   -0.000000972
     69        1          -0.000000577   -0.000000833   -0.000000336
     70        6          -0.000000029   -0.000000705   -0.000000800
     71        1          -0.000000556    0.000000507    0.000000207
     72        1          -0.000000147   -0.000000149    0.000000519
     73        8          -0.000000683    0.000009550   -0.000006495
     74        6           0.000002831   -0.000006004    0.000004939
     75        7          -0.000002657   -0.000003204    0.000003047
     76        1          -0.000000553    0.000001001   -0.000001295
     77        1           0.000002792    0.000001480    0.000000651
     78        6           0.000000000    0.000000643   -0.000000035
     79        1           0.000000205   -0.000001882    0.000000300
     80        1          -0.000000310    0.000000016   -0.000001744
     81        1           0.000000814    0.000001109    0.000000477
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010696 RMS     0.000002042

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000010153 RMS     0.000001097
 Search for a local minimum.
 Step number  63 out of a maximum of  467
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58   59   60
                                                     61   62   63
 DE=  8.75D-08 DEPred=-5.08D-09 R=-1.72D+01
 Trust test=-1.72D+01 RLast= 2.05D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1 -1 -1 -1 -1  1  0 -1 -1 -1 -1 -1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU=  1  1  0 -1  1  0  1  1  1  1  1  1  1  0 -1  1  1  0  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00060   0.00085   0.00122   0.00178   0.00214
     Eigenvalues ---    0.00225   0.00231   0.00232   0.00235   0.00284
     Eigenvalues ---    0.00355   0.00388   0.00432   0.00446   0.00476
     Eigenvalues ---    0.00551   0.00600   0.00733   0.01019   0.01057
     Eigenvalues ---    0.01183   0.01231   0.01335   0.01373   0.01496
     Eigenvalues ---    0.01523   0.01726   0.01810   0.01825   0.01918
     Eigenvalues ---    0.01946   0.01996   0.02018   0.02096   0.02171
     Eigenvalues ---    0.02221   0.02238   0.02418   0.02462   0.02586
     Eigenvalues ---    0.02830   0.03152   0.03278   0.03448   0.03463
     Eigenvalues ---    0.03627   0.03688   0.03830   0.03913   0.04086
     Eigenvalues ---    0.04147   0.04165   0.04341   0.04489   0.04523
     Eigenvalues ---    0.04684   0.04821   0.05005   0.05116   0.05353
     Eigenvalues ---    0.05385   0.05401   0.05404   0.05420   0.05442
     Eigenvalues ---    0.05485   0.05500   0.05519   0.05530   0.05710
     Eigenvalues ---    0.05879   0.06018   0.06430   0.06881   0.06950
     Eigenvalues ---    0.07204   0.07495   0.07526   0.07568   0.07898
     Eigenvalues ---    0.08228   0.08345   0.08540   0.08595   0.09350
     Eigenvalues ---    0.09373   0.09422   0.09490   0.09654   0.09885
     Eigenvalues ---    0.09924   0.10078   0.10328   0.10477   0.11200
     Eigenvalues ---    0.12207   0.12416   0.12507   0.12859   0.12904
     Eigenvalues ---    0.13035   0.13261   0.13596   0.13854   0.14587
     Eigenvalues ---    0.15328   0.15591   0.15799   0.15888   0.15952
     Eigenvalues ---    0.15968   0.15974   0.15980   0.15994   0.15995
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16011   0.16017   0.16031
     Eigenvalues ---    0.16044   0.16069   0.16071   0.16117   0.16176
     Eigenvalues ---    0.16208   0.16244   0.16437   0.17124   0.18281
     Eigenvalues ---    0.20438   0.20810   0.20906   0.21088   0.21795
     Eigenvalues ---    0.22039   0.22186   0.22497   0.22638   0.22878
     Eigenvalues ---    0.22924   0.23158   0.23515   0.23570   0.23894
     Eigenvalues ---    0.24318   0.24678   0.24934   0.25051   0.26065
     Eigenvalues ---    0.27614   0.27908   0.28072   0.28163   0.28268
     Eigenvalues ---    0.28346   0.28680   0.29053   0.29560   0.29825
     Eigenvalues ---    0.30750   0.31691   0.31907   0.32435   0.33436
     Eigenvalues ---    0.33592   0.33634   0.33669   0.33674   0.33755
     Eigenvalues ---    0.33768   0.33785   0.33859   0.33986   0.33994
     Eigenvalues ---    0.34035   0.34041   0.34055   0.34078   0.34094
     Eigenvalues ---    0.34123   0.34151   0.34166   0.34177   0.34278
     Eigenvalues ---    0.34287   0.34308   0.34314   0.34352   0.34745
     Eigenvalues ---    0.35274   0.35586   0.36288   0.36304   0.36320
     Eigenvalues ---    0.36351   0.37092   0.37165   0.37210   0.37251
     Eigenvalues ---    0.37317   0.37392   0.37946   0.39321   0.39606
     Eigenvalues ---    0.40565   0.42426   0.42633   0.45165   0.45307
     Eigenvalues ---    0.45474   0.45559   0.45606   0.45622   0.47912
     Eigenvalues ---    0.48331   0.48717   0.49077   0.49222   0.49883
     Eigenvalues ---    0.52278   0.54902   0.55462   0.55817   0.56563
     Eigenvalues ---    0.71334   0.72861   0.74999   0.790811000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    63   62   61   60   59
 RFO step:  Lambda=-1.22037863D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.34079   -0.15260   -0.30964    0.06192    0.05953
 Iteration  1 RMS(Cart)=  0.00027588 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -9.63685   0.00000   0.00000   0.00000   0.00000  -9.63685
    Y1       -2.07509   0.00000   0.00000   0.00000   0.00000  -2.07509
    Z1       -0.32597   0.00000   0.00000   0.00000   0.00000  -0.32597
    X7       -3.78559   0.00000   0.00000   0.00000   0.00000  -3.78559
    Y7       -8.02396   0.00000   0.00000   0.00000   0.00000  -8.02396
    Z7        5.71695   0.00000   0.00000   0.00000   0.00000   5.71695
   X14        9.40203   0.00000   0.00000   0.00000   0.00000   9.40203
   Y14       -7.00580   0.00000   0.00000   0.00000   0.00000  -7.00580
   Z14       -2.60749   0.00000   0.00000   0.00000   0.00000  -2.60749
    R1        2.91670   0.00000   0.00000   0.00000   0.00000   2.91670
    R2        2.07448   0.00000   0.00000   0.00000   0.00000   2.07448
    R3        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
    R4        2.07411   0.00000   0.00000   0.00000   0.00000   2.07411
    R5        2.91524   0.00000   0.00000   0.00000  -0.00001   2.91523
    R6        2.07755   0.00000   0.00000   0.00000   0.00000   2.07755
    R7        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
    R8        2.88645   0.00000   0.00000   0.00001   0.00001   2.88645
    R9        2.07405   0.00000   0.00000   0.00000   0.00000   2.07405
   R10        2.08085   0.00000   0.00000   0.00000   0.00000   2.08085
   R11        2.38869   0.00000   0.00000   0.00000   0.00000   2.38869
   R12        2.54784  -0.00001   0.00000  -0.00001  -0.00001   2.54783
   R13        4.64059   0.00000   0.00018   0.00030   0.00047   4.64106
   R14        2.25627   0.00001  -0.00002   0.00003   0.00001   2.25629
   R15        2.91660   0.00000   0.00000   0.00000   0.00000   2.91660
   R16        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
   R17        2.07042   0.00000   0.00000   0.00000   0.00000   2.07042
   R18        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R19        2.84451   0.00000   0.00000   0.00000   0.00000   2.84451
   R20        2.07950   0.00000   0.00000   0.00000   0.00000   2.07951
   R21        2.07997   0.00000   0.00000   0.00000   0.00000   2.07997
   R22        2.61798   0.00000   0.00000   0.00000   0.00000   2.61797
   R23        2.65809   0.00000   0.00000   0.00000   0.00000   2.65809
   R24        2.65344   0.00000   0.00000   0.00000   0.00000   2.65345
   R25        2.03475   0.00000   0.00000   0.00000   0.00000   2.03475
   R26        2.59432   0.00000   0.00000   0.00000   0.00000   2.59432
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53154   0.00000   0.00000   0.00000   0.00000   2.53154
   R29        2.03658   0.00000   0.00000   0.00000   0.00000   2.03658
   R30        3.96324   0.00000  -0.00003   0.00000  -0.00002   3.96322
   R31        2.91604   0.00000   0.00000   0.00000   0.00000   2.91604
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07228   0.00000   0.00000   0.00000   0.00000   2.07228
   R34        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R35        2.84541   0.00000   0.00000   0.00000   0.00000   2.84542
   R36        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
   R37        2.07978   0.00000   0.00000   0.00000   0.00000   2.07978
   R38        2.61987   0.00000   0.00000   0.00000   0.00000   2.61987
   R39        2.65560   0.00000   0.00000   0.00000   0.00000   2.65560
   R40        2.65128   0.00000   0.00000   0.00000   0.00000   2.65127
   R41        2.03518   0.00000   0.00000   0.00000   0.00000   2.03518
   R42        2.59892   0.00000   0.00000   0.00000   0.00000   2.59892
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.52788   0.00000   0.00000   0.00000   0.00000   2.52788
   R45        2.03618   0.00000   0.00000   0.00000   0.00000   2.03618
   R46        4.00766   0.00000   0.00002  -0.00001   0.00001   4.00767
   R47        1.85401   0.00000   0.00000   0.00000   0.00000   1.85400
   R48        2.33491   0.00000   0.00004  -0.00002   0.00002   2.33493
   R49        3.78936   0.00000  -0.00001   0.00003   0.00002   3.78938
   R50        2.39893   0.00000   0.00000   0.00000   0.00000   2.39893
   R51        2.57891   0.00000   0.00000   0.00000   0.00000   2.57891
   R52        2.86579   0.00000   0.00000   0.00000   0.00000   2.86579
   R53        4.20068   0.00000  -0.00003  -0.00001  -0.00004   4.20064
   R54        2.76769   0.00000   0.00000   0.00000   0.00000   2.76768
   R55        1.91484   0.00000   0.00000   0.00000   0.00000   1.91484
   R56        2.90025   0.00000   0.00000   0.00000   0.00000   2.90025
   R57        2.07769   0.00000   0.00000   0.00000   0.00000   2.07769
   R58        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R59        2.41271   0.00000   0.00000   0.00000   0.00000   2.41271
   R60        2.55437   0.00000   0.00000   0.00000  -0.00001   2.55437
   R61        5.22739   0.00000   0.00036  -0.00015   0.00021   5.22760
   R62        1.91638   0.00000   0.00000   0.00000   0.00000   1.91638
   R63        2.78930   0.00000   0.00000   0.00000   0.00000   2.78930
   R64        2.06671   0.00000   0.00000   0.00000   0.00000   2.06671
   R65        2.06882   0.00000   0.00000   0.00000   0.00000   2.06882
   R66        2.07260   0.00000   0.00000   0.00000   0.00000   2.07260
   R67        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R68        2.06879   0.00000   0.00000   0.00000   0.00000   2.06879
   R69        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   R70        4.04016   0.00000   0.00001  -0.00001   0.00000   4.04016
   R71        2.08174   0.00000   0.00000   0.00000   0.00000   2.08174
   R72        2.07502   0.00000   0.00000   0.00000   0.00000   2.07502
   R73        2.92214   0.00000   0.00000   0.00000   0.00000   2.92214
   R74        2.91802   0.00000   0.00000   0.00000   0.00000   2.91803
   R75        2.07911   0.00000   0.00000   0.00000   0.00000   2.07911
   R76        2.07070   0.00000   0.00000   0.00000   0.00000   2.07070
   R77        2.87897   0.00000   0.00001   0.00001   0.00001   2.87899
   R78        2.41150  -0.00001   0.00000   0.00000  -0.00001   2.41149
   R79        2.56019   0.00000   0.00000   0.00000   0.00000   2.56018
   R80        1.90987   0.00000   0.00000   0.00000   0.00000   1.90987
   R81        1.93808   0.00000   0.00000   0.00000   0.00000   1.93808
   R82        2.07461   0.00000   0.00000   0.00000   0.00000   2.07461
   R83        2.07281   0.00000   0.00000   0.00000   0.00000   2.07281
   R84        2.07493   0.00000   0.00000   0.00000   0.00000   2.07493
    A1        1.92962   0.00000   0.00000   0.00000   0.00000   1.92962
    A2        1.93953   0.00000   0.00000   0.00000   0.00000   1.93954
    A3        1.93722   0.00000   0.00000   0.00000   0.00000   1.93722
    A4        1.89654   0.00000   0.00000   0.00000   0.00001   1.89655
    A5        1.88128   0.00000   0.00000   0.00000   0.00000   1.88128
    A6        1.87767   0.00000   0.00000   0.00000   0.00000   1.87766
    A7        1.97423   0.00000   0.00000   0.00000   0.00000   1.97424
    A8        1.91162   0.00000   0.00000   0.00000   0.00000   1.91162
    A9        1.90674   0.00000   0.00000   0.00000  -0.00001   1.90673
   A10        1.89908   0.00000   0.00000   0.00000   0.00000   1.89908
   A11        1.89522   0.00000   0.00001   0.00000   0.00000   1.89522
   A12        1.87429   0.00000   0.00000   0.00000   0.00000   1.87429
   A13        1.98061   0.00000   0.00001   0.00001   0.00001   1.98062
   A14        1.94496   0.00000   0.00000   0.00000   0.00000   1.94496
   A15        1.91478   0.00000   0.00001   0.00000   0.00001   1.91479
   A16        1.89354   0.00000   0.00000   0.00000  -0.00001   1.89353
   A17        1.86514   0.00000   0.00000   0.00000   0.00000   1.86514
   A18        1.85925   0.00000  -0.00001  -0.00001  -0.00002   1.85923
   A19        2.14192   0.00000   0.00000   0.00000   0.00000   2.14192
   A20        2.00617   0.00000  -0.00001   0.00000  -0.00001   2.00616
   A21        2.13496   0.00000   0.00001   0.00000   0.00001   2.13497
   A22        1.75189   0.00000  -0.00002  -0.00002  -0.00004   1.75185
   A23        1.91117   0.00000   0.00002   0.00001   0.00002   1.91120
   A24        1.93884   0.00000   0.00000   0.00000   0.00000   1.93884
   A25        1.92277   0.00000   0.00000   0.00000   0.00000   1.92277
   A26        1.94081   0.00000   0.00000   0.00000   0.00000   1.94081
   A27        1.88754   0.00000   0.00000   0.00000   0.00000   1.88754
   A28        1.89052   0.00000   0.00000   0.00000   0.00000   1.89053
   A29        1.88149   0.00000   0.00000   0.00000   0.00000   1.88150
   A30        1.96465   0.00000   0.00001  -0.00001   0.00000   1.96465
   A31        1.90392   0.00000   0.00000   0.00000   0.00000   1.90392
   A32        1.90901   0.00000   0.00000   0.00000   0.00000   1.90901
   A33        1.90793   0.00000   0.00000   0.00000   0.00000   1.90793
   A34        1.91653   0.00000   0.00000   0.00000   0.00000   1.91653
   A35        1.85873   0.00000   0.00000   0.00000   0.00000   1.85874
   A36        2.30746   0.00000   0.00001  -0.00001   0.00000   2.30746
   A37        2.14633   0.00000  -0.00001   0.00001   0.00000   2.14633
   A38        1.82925   0.00000   0.00000   0.00000   0.00000   1.82925
   A39        1.91336   0.00000   0.00000   0.00000   0.00000   1.91336
   A40        2.26100   0.00000   0.00000   0.00000   0.00000   2.26100
   A41        2.10850   0.00000   0.00000   0.00000   0.00000   2.10850
   A42        1.90103   0.00000   0.00000   0.00000   0.00000   1.90103
   A43        2.18871   0.00000   0.00000   0.00000   0.00000   2.18871
   A44        2.19325   0.00000   0.00000   0.00000   0.00000   2.19325
   A45        1.91324   0.00000   0.00000   0.00000   0.00000   1.91324
   A46        2.18061   0.00000   0.00000   0.00000   0.00000   2.18061
   A47        2.18905   0.00000   0.00000   0.00000   0.00000   2.18905
   A48        1.86788   0.00000   0.00000   0.00000   0.00000   1.86788
   A49        2.13617   0.00000  -0.00003  -0.00003  -0.00006   2.13610
   A50        2.25865   0.00000   0.00004   0.00002   0.00006   2.25871
   A51        1.94172   0.00000   0.00000   0.00000   0.00000   1.94172
   A52        1.94060   0.00000   0.00000   0.00000   0.00000   1.94059
   A53        1.92331   0.00000   0.00000   0.00000   0.00000   1.92331
   A54        1.89056   0.00000   0.00000   0.00000   0.00000   1.89056
   A55        1.88077   0.00000  -0.00001   0.00000  -0.00001   1.88076
   A56        1.88483   0.00000   0.00001   0.00000   0.00001   1.88484
   A57        1.96975   0.00000   0.00000   0.00000   0.00000   1.96975
   A58        1.90488   0.00000   0.00000   0.00000   0.00001   1.90488
   A59        1.90557   0.00000   0.00000   0.00000  -0.00001   1.90557
   A60        1.90969   0.00000   0.00000   0.00000   0.00000   1.90969
   A61        1.91382   0.00000   0.00000   0.00000   0.00000   1.91382
   A62        1.85667   0.00000   0.00000   0.00000   0.00000   1.85667
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   D144      -0.08583   0.00000   0.00006   0.00001   0.00007  -0.08576
   D145      -1.57824   0.00000  -0.00003   0.00003   0.00000  -1.57824
   D146       0.43911   0.00000  -0.00003   0.00003  -0.00001   0.43910
   D147       2.52107   0.00000  -0.00004   0.00002  -0.00001   2.52106
   D148       1.62099   0.00000  -0.00005   0.00003  -0.00002   1.62097
   D149      -2.64485   0.00000  -0.00006   0.00003  -0.00003  -2.64488
   D150      -0.56288   0.00000  -0.00007   0.00003  -0.00004  -0.56292
   D151       0.70922   0.00000  -0.00006   0.00006   0.00000   0.70922
   D152      -2.50021   0.00000  -0.00007   0.00004  -0.00002  -2.50024
   D153      -1.36482   0.00000  -0.00006   0.00006   0.00000  -1.36482
   D154       1.70894   0.00000  -0.00006   0.00004  -0.00002   1.70892
   D155       2.87036   0.00000  -0.00005   0.00006   0.00001   2.87037
   D156      -0.33907   0.00000  -0.00006   0.00005  -0.00001  -0.33908
   D157       0.86283   0.00000   0.00004  -0.00004   0.00000   0.86283
   D158      -2.20563   0.00000   0.00005  -0.00003   0.00002  -2.20561
   D159       0.00359   0.00000   0.00001   0.00001   0.00002   0.00361
   D160      -2.93797   0.00000  -0.00001   0.00002   0.00001  -2.93796
   D161       3.07556   0.00000   0.00000  -0.00001   0.00000   3.07556
   D162       0.13400   0.00000  -0.00002   0.00001  -0.00001   0.13399
   D163      -2.63968   0.00000  -0.00004   0.00001  -0.00003  -2.63971
   D164       0.55936   0.00000  -0.00004   0.00002  -0.00002   0.55934
   D165      -1.12468   0.00000  -0.00005   0.00002  -0.00003  -1.12470
   D166       2.14044   0.00000  -0.00005   0.00003  -0.00002   2.14042
   D167      -2.91939   0.00000   0.00004   0.00003   0.00007  -2.91933
   D168      -0.84874   0.00000   0.00004   0.00003   0.00007  -0.84867
   D169       1.26816   0.00000   0.00004   0.00002   0.00006   1.26823
   D170       0.42057   0.00000   0.00002   0.00004   0.00006   0.42063
   D171       2.49122   0.00000   0.00002   0.00004   0.00006   2.49128
   D172      -1.67506   0.00000   0.00002   0.00004   0.00006  -1.67501
   D173       3.13524   0.00000   0.00006  -0.00004   0.00002   3.13526
   D174      -1.33324   0.00000   0.00010  -0.00003   0.00007  -1.33317
   D175       1.39626   0.00000   0.00003   0.00003   0.00005   1.39631
   D176       0.07591   0.00000   0.00004  -0.00001   0.00004   0.07595
   D177       1.08444   0.00000   0.00001  -0.00007  -0.00005   1.08439
   D178       3.12698   0.00000   0.00002  -0.00008  -0.00005   3.12692
   D179      -1.02966   0.00000   0.00002  -0.00007  -0.00005  -1.02971
   D180      -0.91326   0.00000   0.00001  -0.00006  -0.00005  -0.91331
   D181       1.12927   0.00000   0.00002  -0.00007  -0.00005   1.12922
   D182      -3.02736   0.00000   0.00002  -0.00007  -0.00005  -3.02741
   D183      -3.02321   0.00000   0.00002  -0.00007  -0.00005  -3.02326
   D184      -0.98068   0.00000   0.00003  -0.00007  -0.00005  -0.98073
   D185       1.14587   0.00000   0.00003  -0.00007  -0.00004   1.14583
   D186      -3.05911   0.00000  -0.00004   0.00000  -0.00004  -3.05915
   D187      -0.97404   0.00000  -0.00004   0.00000  -0.00004  -0.97408
   D188       1.12776   0.00000  -0.00004   0.00000  -0.00004   1.12772
   D189      -1.05141   0.00000  -0.00004   0.00000  -0.00004  -1.05146
   D190       1.03366   0.00000  -0.00004   0.00000  -0.00004   1.03362
   D191       3.13546   0.00000  -0.00005   0.00000  -0.00005   3.13541
   D192       1.04347   0.00000  -0.00005   0.00000  -0.00005   1.04342
   D193       3.12854   0.00000  -0.00005   0.00000  -0.00005   3.12849
   D194      -1.05284   0.00000  -0.00005   0.00000  -0.00005  -1.05289
   D195      -2.63874   0.00000  -0.00006   0.00003  -0.00002  -2.63876
   D196       0.53117   0.00000  -0.00004   0.00004   0.00000   0.53117
   D197       1.49430   0.00000  -0.00005   0.00003  -0.00002   1.49428
   D198      -1.61897   0.00000  -0.00004   0.00004   0.00001  -1.61896
   D199      -0.48015   0.00000  -0.00005   0.00003  -0.00002  -0.48017
   D200       2.68976   0.00000  -0.00004   0.00004   0.00001   2.68977
   D201      -3.03268   0.00000  -0.00007   0.00000  -0.00006  -3.03275
   D202       0.07997   0.00000  -0.00008  -0.00001  -0.00009   0.07988
   D203       0.01725   0.00000  -0.00001   0.00002   0.00001   0.01726
   D204       2.97557   0.00000   0.00004   0.00000   0.00004   2.97561
   D205      -3.09553   0.00000   0.00000   0.00003   0.00003  -3.09549
   D206      -0.13721   0.00000   0.00005   0.00001   0.00007  -0.13714
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001384     0.001800     YES
 RMS     Displacement     0.000276     0.001200     YES
 Predicted change in Energy=-3.143390D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -5.0996         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -1.0981         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                -0.1725         -DE/DX =    0.0                 !
 ! X7    R(7,-1)                -2.0032         -DE/DX =    0.0                 !
 ! Y7    R(7,-2)                -4.2461         -DE/DX =    0.0                 !
 ! Z7    R(7,-3)                 3.0253         -DE/DX =    0.0                 !
 ! X14   R(14,-1)                4.9753         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)               -3.7073         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)               -1.3798         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5435         -DE/DX =    0.0                 !
 ! R2    R(1,21)                 1.0978         -DE/DX =    0.0                 !
 ! R3    R(1,22)                 1.1005         -DE/DX =    0.0                 !
 ! R4    R(1,23)                 1.0976         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5427         -DE/DX =    0.0                 !
 ! R6    R(2,24)                 1.0994         -DE/DX =    0.0                 !
 ! R7    R(2,25)                 1.0968         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.5274         -DE/DX =    0.0                 !
 ! R9    R(3,26)                 1.0975         -DE/DX =    0.0                 !
 ! R10   R(3,27)                 1.1011         -DE/DX =    0.0                 !
 ! R11   R(4,5)                  1.264          -DE/DX =    0.0                 !
 ! R12   R(4,6)                  1.3483         -DE/DX =    0.0                 !
 ! R13   R(5,45)                 2.4557         -DE/DX =    0.0                 !
 ! R14   R(6,46)                 1.194          -DE/DX =    0.0                 !
 ! R15   R(7,8)                  1.5434         -DE/DX =    0.0                 !
 ! R16   R(7,28)                 1.0962         -DE/DX =    0.0                 !
 ! R17   R(7,29)                 1.0956         -DE/DX =    0.0                 !
 ! R18   R(7,30)                 1.0971         -DE/DX =    0.0                 !
 ! R19   R(8,9)                  1.5053         -DE/DX =    0.0                 !
 ! R20   R(8,31)                 1.1004         -DE/DX =    0.0                 !
 ! R21   R(8,32)                 1.1007         -DE/DX =    0.0                 !
 ! R22   R(9,10)                 1.3854         -DE/DX =    0.0                 !
 ! R23   R(9,11)                 1.4066         -DE/DX =    0.0                 !
 ! R24   R(10,13)                1.4041         -DE/DX =    0.0                 !
 ! R25   R(10,33)                1.0767         -DE/DX =    0.0                 !
 ! R26   R(11,12)                1.3729         -DE/DX =    0.0                 !
 ! R27   R(11,34)                1.0122         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3396         -DE/DX =    0.0                 !
 ! R29   R(12,35)                1.0777         -DE/DX =    0.0                 !
 ! R30   R(13,66)                2.0973         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5431         -DE/DX =    0.0                 !
 ! R32   R(14,36)                1.097          -DE/DX =    0.0                 !
 ! R33   R(14,37)                1.0966         -DE/DX =    0.0                 !
 ! R34   R(14,38)                1.0955         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5057         -DE/DX =    0.0                 !
 ! R36   R(15,39)                1.1005         -DE/DX =    0.0                 !
 ! R37   R(15,40)                1.1006         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.3864         -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4053         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.403          -DE/DX =    0.0                 !
 ! R41   R(17,41)                1.077          -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3753         -DE/DX =    0.0                 !
 ! R43   R(18,42)                1.0121         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3377         -DE/DX =    0.0                 !
 ! R45   R(19,43)                1.0775         -DE/DX =    0.0                 !
 ! R46   R(20,66)                2.1208         -DE/DX =    0.0                 !
 ! R47   R(44,45)                0.9811         -DE/DX =    0.0                 !
 ! R48   R(44,46)                1.2356         -DE/DX =    0.0                 !
 ! R49   R(44,66)                2.0052         -DE/DX =    0.0                 !
 ! R50   R(47,48)                1.2695         -DE/DX =    0.0                 !
 ! R51   R(47,49)                1.3647         -DE/DX =    0.0                 !
 ! R52   R(47,62)                1.5165         -DE/DX =    0.0                 !
 ! R53   R(48,66)                2.2229         -DE/DX =    0.0                 !
 ! R54   R(49,50)                1.4646         -DE/DX =    0.0                 !
 ! R55   R(49,56)                1.0133         -DE/DX =    0.0                 !
 ! R56   R(50,51)                1.5347         -DE/DX =    0.0                 !
 ! R57   R(50,54)                1.0995         -DE/DX =    0.0                 !
 ! R58   R(50,55)                1.0957         -DE/DX =    0.0                 !
 ! R59   R(51,52)                1.2767         -DE/DX =    0.0                 !
 ! R60   R(51,53)                1.3517         -DE/DX =    0.0                 !
 ! R61   R(52,66)                2.7662         -DE/DX =    0.0                 !
 ! R62   R(53,57)                1.0141         -DE/DX =    0.0                 !
 ! R63   R(53,58)                1.476          -DE/DX =    0.0                 !
 ! R64   R(58,59)                1.0937         -DE/DX =    0.0                 !
 ! R65   R(58,60)                1.0948         -DE/DX =    0.0                 !
 ! R66   R(58,61)                1.0968         -DE/DX =    0.0                 !
 ! R67   R(62,63)                1.0963         -DE/DX =    0.0                 !
 ! R68   R(62,64)                1.0948         -DE/DX =    0.0                 !
 ! R69   R(62,65)                1.0947         -DE/DX =    0.0                 !
 ! R70   R(66,73)                2.138          -DE/DX =    0.0                 !
 ! R71   R(67,68)                1.1016         -DE/DX =    0.0                 !
 ! R72   R(67,69)                1.0981         -DE/DX =    0.0                 !
 ! R73   R(67,70)                1.5463         -DE/DX =    0.0                 !
 ! R74   R(67,78)                1.5442         -DE/DX =    0.0                 !
 ! R75   R(70,71)                1.1002         -DE/DX =    0.0                 !
 ! R76   R(70,72)                1.0958         -DE/DX =    0.0                 !
 ! R77   R(70,74)                1.5235         -DE/DX =    0.0                 !
 ! R78   R(73,74)                1.2761         -DE/DX =    0.0                 !
 ! R79   R(74,75)                1.3548         -DE/DX =    0.0                 !
 ! R80   R(75,76)                1.0107         -DE/DX =    0.0                 !
 ! R81   R(75,77)                1.0256         -DE/DX =    0.0                 !
 ! R82   R(78,79)                1.0978         -DE/DX =    0.0                 !
 ! R83   R(78,80)                1.0969         -DE/DX =    0.0                 !
 ! R84   R(78,81)                1.098          -DE/DX =    0.0                 !
 ! A1    A(2,1,21)             110.5591         -DE/DX =    0.0                 !
 ! A2    A(2,1,22)             111.1272         -DE/DX =    0.0                 !
 ! A3    A(2,1,23)             110.9944         -DE/DX =    0.0                 !
 ! A4    A(21,1,22)            108.6639         -DE/DX =    0.0                 !
 ! A5    A(21,1,23)            107.7894         -DE/DX =    0.0                 !
 ! A6    A(22,1,23)            107.5825         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.1153         -DE/DX =    0.0                 !
 ! A8    A(1,2,24)             109.5278         -DE/DX =    0.0                 !
 ! A9    A(1,2,25)             109.2479         -DE/DX =    0.0                 !
 ! A10   A(3,2,24)             108.8094         -DE/DX =    0.0                 !
 ! A11   A(3,2,25)             108.5879         -DE/DX =    0.0                 !
 ! A12   A(24,2,25)            107.3889         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              113.4803         -DE/DX =    0.0                 !
 ! A14   A(2,3,26)             111.4379         -DE/DX =    0.0                 !
 ! A15   A(2,3,27)             109.7089         -DE/DX =    0.0                 !
 ! A16   A(4,3,26)             108.4917         -DE/DX =    0.0                 !
 ! A17   A(4,3,27)             106.8646         -DE/DX =    0.0                 !
 ! A18   A(26,3,27)            106.5272         -DE/DX =    0.0                 !
 ! A19   A(3,4,5)              122.723          -DE/DX =    0.0                 !
 ! A20   A(3,4,6)              114.9452         -DE/DX =    0.0                 !
 ! A21   A(5,4,6)              122.3241         -DE/DX =    0.0                 !
 ! A22   A(4,5,45)             100.376          -DE/DX =    0.0                 !
 ! A23   A(4,6,46)             109.5021         -DE/DX =    0.0                 !
 ! A24   A(8,7,28)             111.0873         -DE/DX =    0.0                 !
 ! A25   A(8,7,29)             110.1666         -DE/DX =    0.0                 !
 ! A26   A(8,7,30)             111.2003         -DE/DX =    0.0                 !
 ! A27   A(28,7,29)            108.148          -DE/DX =    0.0                 !
 ! A28   A(28,7,30)            108.319          -DE/DX =    0.0                 !
 ! A29   A(29,7,30)            107.8017         -DE/DX =    0.0                 !
 ! A30   A(7,8,9)              112.5664         -DE/DX =    0.0                 !
 ! A31   A(7,8,31)             109.0868         -DE/DX =    0.0                 !
 ! A32   A(7,8,32)             109.3782         -DE/DX =    0.0                 !
 ! A33   A(9,8,31)             109.3161         -DE/DX =    0.0                 !
 ! A34   A(9,8,32)             109.8093         -DE/DX =    0.0                 !
 ! A35   A(31,8,32)            106.4977         -DE/DX =    0.0                 !
 ! A36   A(8,9,10)             132.2075         -DE/DX =    0.0                 !
 ! A37   A(8,9,11)             122.9757         -DE/DX =    0.0                 !
 ! A38   A(10,9,11)            104.8084         -DE/DX =    0.0                 !
 ! A39   A(9,10,13)            109.6272         -DE/DX =    0.0                 !
 ! A40   A(9,10,33)            129.5459         -DE/DX =    0.0                 !
 ! A41   A(13,10,33)           120.8083         -DE/DX =    0.0                 !
 ! A42   A(9,11,12)            108.9209         -DE/DX =    0.0                 !
 ! A43   A(9,11,34)            125.4039         -DE/DX =    0.0                 !
 ! A44   A(12,11,34)           125.6638         -DE/DX =    0.0                 !
 ! A45   A(11,12,13)           109.6204         -DE/DX =    0.0                 !
 ! A46   A(11,12,35)           124.9399         -DE/DX =    0.0                 !
 ! A47   A(13,12,35)           125.4235         -DE/DX =    0.0                 !
 ! A48   A(10,13,12)           107.0216         -DE/DX =    0.0                 !
 ! A49   A(10,13,66)           122.3935         -DE/DX =    0.0                 !
 ! A50   A(12,13,66)           129.4109         -DE/DX =    0.0                 !
 ! A51   A(15,14,36)           111.2525         -DE/DX =    0.0                 !
 ! A52   A(15,14,37)           111.1879         -DE/DX =    0.0                 !
 ! A53   A(15,14,38)           110.1977         -DE/DX =    0.0                 !
 ! A54   A(36,14,37)           108.3213         -DE/DX =    0.0                 !
 ! A55   A(36,14,38)           107.7599         -DE/DX =    0.0                 !
 ! A56   A(37,14,38)           107.993          -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           112.8586         -DE/DX =    0.0                 !
 ! A58   A(14,15,39)           109.1415         -DE/DX =    0.0                 !
 ! A59   A(14,15,40)           109.1813         -DE/DX =    0.0                 !
 ! A60   A(16,15,39)           109.4172         -DE/DX =    0.0                 !
 ! A61   A(16,15,40)           109.6541         -DE/DX =    0.0                 !
 ! A62   A(39,15,40)           106.3795         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           132.4877         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           122.8439         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.6682         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.8381         -DE/DX =    0.0                 !
 ! A67   A(16,17,41)           128.8378         -DE/DX =    0.0                 !
 ! A68   A(20,17,41)           121.3187         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           108.8841         -DE/DX =    0.0                 !
 ! A70   A(16,18,42)           125.4605         -DE/DX =    0.0                 !
 ! A71   A(19,18,42)           125.6454         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.7243         -DE/DX =    0.0                 !
 ! A73   A(18,19,43)           125.286          -DE/DX =    0.0                 !
 ! A74   A(20,19,43)           124.9736         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           106.885          -DE/DX =    0.0                 !
 ! A76   A(17,20,66)           123.1807         -DE/DX =    0.0                 !
 ! A77   A(19,20,66)           129.7607         -DE/DX =    0.0                 !
 ! A78   A(45,44,46)           101.8323         -DE/DX =    0.0                 !
 ! A79   A(45,44,66)           115.4354         -DE/DX =    0.0                 !
 ! A80   A(46,44,66)           119.0259         -DE/DX =    0.0                 !
 ! A81   A(5,45,44)            112.045          -DE/DX =    0.0                 !
 ! A82   A(48,47,49)           122.1287         -DE/DX =    0.0                 !
 ! A83   A(48,47,62)           120.7763         -DE/DX =    0.0                 !
 ! A84   A(49,47,62)           117.0878         -DE/DX =    0.0                 !
 ! A85   A(47,48,66)           136.8912         -DE/DX =    0.0                 !
 ! A86   A(47,49,50)           123.2791         -DE/DX =    0.0                 !
 ! A87   A(47,49,56)           118.3118         -DE/DX =    0.0                 !
 ! A88   A(50,49,56)           118.3296         -DE/DX =    0.0                 !
 ! A89   A(49,50,51)           114.4167         -DE/DX =    0.0                 !
 ! A90   A(49,50,54)           109.252          -DE/DX =    0.0                 !
 ! A91   A(49,50,55)           108.8112         -DE/DX =    0.0                 !
 ! A92   A(51,50,54)           103.5884         -DE/DX =    0.0                 !
 ! A93   A(51,50,55)           111.2629         -DE/DX =    0.0                 !
 ! A94   A(54,50,55)           109.3206         -DE/DX =    0.0                 !
 ! A95   A(50,51,52)           120.9085         -DE/DX =    0.0                 !
 ! A96   A(50,51,53)           115.6916         -DE/DX =    0.0                 !
 ! A97   A(52,51,53)           123.278          -DE/DX =    0.0                 !
 ! A98   A(51,52,66)           109.5267         -DE/DX =    0.0                 !
 ! A99   A(51,53,57)           118.1954         -DE/DX =    0.0                 !
 ! A100  A(51,53,58)           123.558          -DE/DX =    0.0                 !
 ! A101  A(57,53,58)           117.2984         -DE/DX =    0.0                 !
 ! A102  A(53,58,59)           108.7565         -DE/DX =    0.0                 !
 ! A103  A(53,58,60)           109.5929         -DE/DX =    0.0                 !
 ! A104  A(53,58,61)           109.597          -DE/DX =    0.0                 !
 ! A105  A(59,58,60)           108.6473         -DE/DX =    0.0                 !
 ! A106  A(59,58,61)           109.8238         -DE/DX =    0.0                 !
 ! A107  A(60,58,61)           110.3942         -DE/DX =    0.0                 !
 ! A108  A(47,62,63)           108.9892         -DE/DX =    0.0                 !
 ! A109  A(47,62,64)           109.1689         -DE/DX =    0.0                 !
 ! A110  A(47,62,65)           113.2944         -DE/DX =    0.0                 !
 ! A111  A(63,62,64)           107.3828         -DE/DX =    0.0                 !
 ! A112  A(63,62,65)           108.5583         -DE/DX =    0.0                 !
 ! A113  A(64,62,65)           109.2773         -DE/DX =    0.0                 !
 ! A114  A(13,66,20)           104.1844         -DE/DX =    0.0                 !
 ! A115  A(13,66,44)            99.5342         -DE/DX =    0.0                 !
 ! A116  A(13,66,48)            92.5676         -DE/DX =    0.0                 !
 ! A117  A(13,66,73)            94.3098         -DE/DX =    0.0                 !
 ! A118  A(20,66,48)            85.629          -DE/DX =    0.0                 !
 ! A119  A(20,66,52)            80.8589         -DE/DX =    0.0                 !
 ! A120  A(20,66,73)            86.4181         -DE/DX =    0.0                 !
 ! A121  A(44,66,48)            94.2773         -DE/DX =    0.0                 !
 ! A122  A(44,66,52)            75.6309         -DE/DX =    0.0                 !
 ! A123  A(44,66,73)            90.9581         -DE/DX =    0.0                 !
 ! A124  A(48,66,52)            82.1583         -DE/DX =    0.0                 !
 ! A125  A(52,66,73)            91.5609         -DE/DX =    0.0                 !
 ! A126  A(68,67,69)           105.2143         -DE/DX =    0.0                 !
 ! A127  A(68,67,70)           110.7231         -DE/DX =    0.0                 !
 ! A128  A(68,67,78)           110.1811         -DE/DX =    0.0                 !
 ! A129  A(69,67,70)           107.5641         -DE/DX =    0.0                 !
 ! A130  A(69,67,78)           109.097          -DE/DX =    0.0                 !
 ! A131  A(70,67,78)           113.6673         -DE/DX =    0.0                 !
 ! A132  A(67,70,71)           110.0432         -DE/DX =    0.0                 !
 ! A133  A(67,70,72)           110.1126         -DE/DX =    0.0                 !
 ! A134  A(67,70,74)           117.0516         -DE/DX =    0.0                 !
 ! A135  A(71,70,72)           106.4407         -DE/DX =    0.0                 !
 ! A136  A(71,70,74)           106.0608         -DE/DX =    0.0                 !
 ! A137  A(72,70,74)           106.5483         -DE/DX =    0.0                 !
 ! A138  A(66,73,74)           136.6698         -DE/DX =    0.0                 !
 ! A139  A(70,74,73)           119.5862         -DE/DX =    0.0                 !
 ! A140  A(70,74,75)           119.1215         -DE/DX =    0.0                 !
 ! A141  A(73,74,75)           121.2719         -DE/DX =    0.0                 !
 ! A142  A(74,75,76)           120.2232         -DE/DX =    0.0                 !
 ! A143  A(74,75,77)           119.8578         -DE/DX =    0.0                 !
 ! A144  A(76,75,77)           119.0927         -DE/DX =    0.0                 !
 ! A145  A(67,78,79)           110.6338         -DE/DX =    0.0                 !
 ! A146  A(67,78,80)           110.884          -DE/DX =    0.0                 !
 ! A147  A(67,78,81)           111.7132         -DE/DX =    0.0                 !
 ! A148  A(79,78,80)           107.7272         -DE/DX =    0.0                 !
 ! A149  A(79,78,81)           107.806          -DE/DX =    0.0                 !
 ! A150  A(80,78,81)           107.9196         -DE/DX =    0.0                 !
 ! A151  L(6,46,44,5,-1)       172.6762         -DE/DX =    0.0                 !
 ! A152  L(13,66,52,20,-1)     185.0432         -DE/DX =    0.0                 !
 ! A153  L(20,66,44,13,-1)     203.7186         -DE/DX =    0.0                 !
 ! A154  L(48,66,73,13,-1)     186.8774         -DE/DX =    0.0                 !
 ! A155  L(6,46,44,5,-2)       179.8155         -DE/DX =    0.0                 !
 ! A156  L(13,66,52,20,-2)     185.7071         -DE/DX =    0.0                 !
 ! A157  L(20,66,44,13,-2)     180.9124         -DE/DX =    0.0                 !
 ! A158  L(48,66,73,13,-2)     186.4743         -DE/DX =    0.0                 !
 ! D1    D(21,1,2,3)            61.1666         -DE/DX =    0.0                 !
 ! D2    D(21,1,2,24)         -177.2761         -DE/DX =    0.0                 !
 ! D3    D(21,1,2,25)          -59.9078         -DE/DX =    0.0                 !
 ! D4    D(22,1,2,3)           -59.5865         -DE/DX =    0.0                 !
 ! D5    D(22,1,2,24)           61.9707         -DE/DX =    0.0                 !
 ! D6    D(22,1,2,25)          179.3391         -DE/DX =    0.0                 !
 ! D7    D(23,1,2,3)          -179.2669         -DE/DX =    0.0                 !
 ! D8    D(23,1,2,24)          -57.7096         -DE/DX =    0.0                 !
 ! D9    D(23,1,2,25)           59.6588         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)            -68.4396         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,26)            54.3854         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,27)           172.1146         -DE/DX =    0.0                 !
 ! D13   D(24,2,3,4)           169.5997         -DE/DX =    0.0                 !
 ! D14   D(24,2,3,26)          -67.5752         -DE/DX =    0.0                 !
 ! D15   D(24,2,3,27)           50.154          -DE/DX =    0.0                 !
 ! D16   D(25,2,3,4)            53.0074         -DE/DX =    0.0                 !
 ! D17   D(25,2,3,26)          175.8324         -DE/DX =    0.0                 !
 ! D18   D(25,2,3,27)          -66.4384         -DE/DX =    0.0                 !
 ! D19   D(2,3,4,5)            -27.1947         -DE/DX =    0.0                 !
 ! D20   D(2,3,4,6)            153.7928         -DE/DX =    0.0                 !
 ! D21   D(26,3,4,5)          -151.6291         -DE/DX =    0.0                 !
 ! D22   D(26,3,4,6)            29.3584         -DE/DX =    0.0                 !
 ! D23   D(27,3,4,5)            93.8629         -DE/DX =    0.0                 !
 ! D24   D(27,3,4,6)           -85.1496         -DE/DX =    0.0                 !
 ! D25   D(3,4,5,45)          -175.921          -DE/DX =    0.0                 !
 ! D26   D(6,4,5,45)             3.0194         -DE/DX =    0.0                 !
 ! D27   D(3,4,6,46)           179.8226         -DE/DX =    0.0                 !
 ! D28   D(5,4,6,46)             0.8057         -DE/DX =    0.0                 !
 ! D29   D(4,5,45,44)          -12.1018         -DE/DX =    0.0                 !
 ! D30   D(4,6,44,45)          -10.0214         -DE/DX =    0.0                 !
 ! D31   D(4,6,44,66)          116.1796         -DE/DX =    0.0                 !
 ! D32   D(28,7,8,9)           -59.464          -DE/DX =    0.0                 !
 ! D33   D(28,7,8,31)           62.0591         -DE/DX =    0.0                 !
 ! D34   D(28,7,8,32)          178.1788         -DE/DX =    0.0                 !
 ! D35   D(29,7,8,9)          -179.2825         -DE/DX =    0.0                 !
 ! D36   D(29,7,8,31)          -57.7594         -DE/DX =    0.0                 !
 ! D37   D(29,7,8,32)           58.3603         -DE/DX =    0.0                 !
 ! D38   D(30,7,8,9)            61.2593         -DE/DX =    0.0                 !
 ! D39   D(30,7,8,31)         -177.2176         -DE/DX =    0.0                 !
 ! D40   D(30,7,8,32)          -61.0979         -DE/DX =    0.0                 !
 ! D41   D(7,8,9,10)            -6.4097         -DE/DX =    0.0                 !
 ! D42   D(7,8,9,11)           172.3718         -DE/DX =    0.0                 !
 ! D43   D(31,8,9,10)         -127.8022         -DE/DX =    0.0                 !
 ! D44   D(31,8,9,11)           50.9794         -DE/DX =    0.0                 !
 ! D45   D(32,8,9,10)          115.7042         -DE/DX =    0.0                 !
 ! D46   D(32,8,9,11)          -65.5142         -DE/DX =    0.0                 !
 ! D47   D(8,9,10,13)          178.6235         -DE/DX =    0.0                 !
 ! D48   D(8,9,10,33)            0.211          -DE/DX =    0.0                 !
 ! D49   D(11,9,10,13)          -0.3193         -DE/DX =    0.0                 !
 ! D50   D(11,9,10,33)        -178.7317         -DE/DX =    0.0                 !
 ! D51   D(8,9,11,12)         -178.666          -DE/DX =    0.0                 !
 ! D52   D(8,9,11,34)            0.1628         -DE/DX =    0.0                 !
 ! D53   D(10,9,11,12)           0.4005         -DE/DX =    0.0                 !
 ! D54   D(10,9,11,34)         179.2293         -DE/DX =    0.0                 !
 ! D55   D(9,10,13,12)           0.1228         -DE/DX =    0.0                 !
 ! D56   D(9,10,13,66)        -168.5605         -DE/DX =    0.0                 !
 ! D57   D(33,10,13,12)        178.6976         -DE/DX =    0.0                 !
 ! D58   D(33,10,13,66)         10.0142         -DE/DX =    0.0                 !
 ! D59   D(9,11,12,13)          -0.3426         -DE/DX =    0.0                 !
 ! D60   D(9,11,12,35)         178.2565         -DE/DX =    0.0                 !
 ! D61   D(34,11,12,13)       -179.1675         -DE/DX =    0.0                 !
 ! D62   D(34,11,12,35)         -0.5684         -DE/DX =    0.0                 !
 ! D63   D(11,12,13,10)          0.1362         -DE/DX =    0.0                 !
 ! D64   D(11,12,13,66)        167.7523         -DE/DX =    0.0                 !
 ! D65   D(35,12,13,10)       -178.4545         -DE/DX =    0.0                 !
 ! D66   D(35,12,13,66)        -10.8385         -DE/DX =    0.0                 !
 ! D67   D(10,13,66,20)       -112.4341         -DE/DX =    0.0                 !
 ! D68   D(10,13,66,44)         66.6535         -DE/DX =    0.0                 !
 ! D69   D(10,13,66,48)        161.4281         -DE/DX =    0.0                 !
 ! D70   D(10,13,66,73)        -25.0462         -DE/DX =    0.0                 !
 ! D71   D(12,13,66,20)         81.6213         -DE/DX =    0.0                 !
 ! D72   D(12,13,66,44)        -99.2912         -DE/DX =    0.0                 !
 ! D73   D(12,13,66,48)         -4.5166         -DE/DX =    0.0                 !
 ! D74   D(12,13,66,73)        169.0091         -DE/DX =    0.0                 !
 ! D75   D(36,14,15,16)        -60.8125         -DE/DX =    0.0                 !
 ! D76   D(36,14,15,39)        177.3028         -DE/DX =    0.0                 !
 ! D77   D(36,14,15,40)         61.4034         -DE/DX =    0.0                 !
 ! D78   D(37,14,15,16)         60.018          -DE/DX =    0.0                 !
 ! D79   D(37,14,15,39)        -61.8668         -DE/DX =    0.0                 !
 ! D80   D(37,14,15,40)       -177.7661         -DE/DX =    0.0                 !
 ! D81   D(38,14,15,16)        179.7277         -DE/DX =    0.0                 !
 ! D82   D(38,14,15,39)         57.843          -DE/DX =    0.0                 !
 ! D83   D(38,14,15,40)        -58.0564         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,17)          5.8203         -DE/DX =    0.0                 !
 ! D85   D(14,15,16,18)       -173.9577         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)        127.5496         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,18)        -52.2285         -DE/DX =    0.0                 !
 ! D88   D(40,15,16,17)       -116.1297         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,18)         64.0922         -DE/DX =    0.0                 !
 ! D90   D(15,16,17,20)       -179.7071         -DE/DX =    0.0                 !
 ! D91   D(15,16,17,41)         -0.5603         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,20)          0.1001         -DE/DX =    0.0                 !
 ! D93   D(18,16,17,41)        179.2469         -DE/DX =    0.0                 !
 ! D94   D(15,16,18,19)        179.6482         -DE/DX =    0.0                 !
 ! D95   D(15,16,18,42)          0.7446         -DE/DX =    0.0                 !
 ! D96   D(17,16,18,19)         -0.1826         -DE/DX =    0.0                 !
 ! D97   D(17,16,18,42)       -179.0862         -DE/DX =    0.0                 !
 ! D98   D(16,17,20,19)          0.0198         -DE/DX =    0.0                 !
 ! D99   D(16,17,20,66)        175.6517         -DE/DX =    0.0                 !
 ! D100  D(41,17,20,19)       -179.2023         -DE/DX =    0.0                 !
 ! D101  D(41,17,20,66)         -3.5704         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,20)          0.2048         -DE/DX =    0.0                 !
 ! D103  D(16,18,19,43)       -178.3906         -DE/DX =    0.0                 !
 ! D104  D(42,18,19,20)        179.1058         -DE/DX =    0.0                 !
 ! D105  D(42,18,19,43)          0.5105         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,17)         -0.1373         -DE/DX =    0.0                 !
 ! D107  D(18,19,20,66)       -175.3806         -DE/DX =    0.0                 !
 ! D108  D(43,19,20,17)        178.4634         -DE/DX =    0.0                 !
 ! D109  D(43,19,20,66)          3.2201         -DE/DX =    0.0                 !
 ! D110  D(17,20,66,13)         18.4242         -DE/DX =    0.0                 !
 ! D111  D(17,20,66,48)        109.9726         -DE/DX =    0.0                 !
 ! D112  D(17,20,66,52)       -167.2829         -DE/DX =    0.0                 !
 ! D113  D(17,20,66,73)        -75.1214         -DE/DX =    0.0                 !
 ! D114  D(19,20,66,13)       -167.016          -DE/DX =    0.0                 !
 ! D115  D(19,20,66,48)        -75.4676         -DE/DX =    0.0                 !
 ! D116  D(19,20,66,52)          7.2769         -DE/DX =    0.0                 !
 ! D117  D(19,20,66,73)         99.4384         -DE/DX =    0.0                 !
 ! D118  D(46,44,45,5)          10.146          -DE/DX =    0.0                 !
 ! D119  D(66,44,45,5)        -120.2889         -DE/DX =    0.0                 !
 ! D120  D(45,44,66,13)          1.6491         -DE/DX =    0.0                 !
 ! D121  D(45,44,66,48)        -91.6825         -DE/DX =    0.0                 !
 ! D122  D(45,44,66,52)       -172.4526         -DE/DX =    0.0                 !
 ! D123  D(45,44,66,73)         96.1814         -DE/DX =    0.0                 !
 ! D124  D(46,44,66,13)       -119.9234         -DE/DX =    0.0                 !
 ! D125  D(46,44,66,48)        146.745          -DE/DX =    0.0                 !
 ! D126  D(46,44,66,52)         65.9749         -DE/DX =    0.0                 !
 ! D127  D(46,44,66,73)        -25.3911         -DE/DX =    0.0                 !
 ! D128  D(49,47,48,66)         49.858          -DE/DX =    0.0                 !
 ! D129  D(62,47,48,66)       -131.1438         -DE/DX =    0.0                 !
 ! D130  D(48,47,49,50)          5.883          -DE/DX =    0.0                 !
 ! D131  D(48,47,49,56)       -177.4188         -DE/DX =    0.0                 !
 ! D132  D(62,47,49,50)       -173.1502         -DE/DX =    0.0                 !
 ! D133  D(62,47,49,56)          3.5479         -DE/DX =    0.0                 !
 ! D134  D(48,47,62,63)        -64.172          -DE/DX =    0.0                 !
 ! D135  D(48,47,62,64)         52.8362         -DE/DX =    0.0                 !
 ! D136  D(48,47,62,65)        174.856          -DE/DX =    0.0                 !
 ! D137  D(49,47,62,63)        114.8751         -DE/DX =    0.0                 !
 ! D138  D(49,47,62,64)       -128.1166         -DE/DX =    0.0                 !
 ! D139  D(49,47,62,65)         -6.0969         -DE/DX =    0.0                 !
 ! D140  D(47,48,66,13)        175.1187         -DE/DX =    0.0                 !
 ! D141  D(47,48,66,20)         71.08           -DE/DX =    0.0                 !
 ! D142  D(47,48,66,44)        -85.1156         -DE/DX =    0.0                 !
 ! D143  D(47,48,66,52)        -10.2752         -DE/DX =    0.0                 !
 ! D144  D(47,48,73,74)         -4.9174         -DE/DX =    0.0                 !
 ! D145  D(47,49,50,51)        -90.4265         -DE/DX =    0.0                 !
 ! D146  D(47,49,50,54)         25.159          -DE/DX =    0.0                 !
 ! D147  D(47,49,50,55)        144.4469         -DE/DX =    0.0                 !
 ! D148  D(56,49,50,51)         92.8759         -DE/DX =    0.0                 !
 ! D149  D(56,49,50,54)       -151.5386         -DE/DX =    0.0                 !
 ! D150  D(56,49,50,55)        -32.2507         -DE/DX =    0.0                 !
 ! D151  D(49,50,51,52)         40.6353         -DE/DX =    0.0                 !
 ! D152  D(49,50,51,53)       -143.2516         -DE/DX =    0.0                 !
 ! D153  D(54,50,51,52)        -78.1983         -DE/DX =    0.0                 !
 ! D154  D(54,50,51,53)         97.9148         -DE/DX =    0.0                 !
 ! D155  D(55,50,51,52)        164.4595         -DE/DX =    0.0                 !
 ! D156  D(55,50,51,53)        -19.4274         -DE/DX =    0.0                 !
 ! D157  D(50,51,52,66)         49.4363         -DE/DX =    0.0                 !
 ! D158  D(53,51,52,66)       -126.3735         -DE/DX =    0.0                 !
 ! D159  D(50,51,53,57)          0.2059         -DE/DX =    0.0                 !
 ! D160  D(50,51,53,58)       -168.3333         -DE/DX =    0.0                 !
 ! D161  D(52,51,53,57)        176.2167         -DE/DX =    0.0                 !
 ! D162  D(52,51,53,58)          7.6775         -DE/DX =    0.0                 !
 ! D163  D(51,52,66,20)       -151.2427         -DE/DX =    0.0                 !
 ! D164  D(51,52,66,44)         32.049          -DE/DX =    0.0                 !
 ! D165  D(51,52,66,48)        -64.4394         -DE/DX =    0.0                 !
 ! D166  D(51,52,66,73)        122.6384         -DE/DX =    0.0                 !
 ! D167  D(51,53,58,59)       -167.2688         -DE/DX =    0.0                 !
 ! D168  D(51,53,58,60)        -48.6291         -DE/DX =    0.0                 !
 ! D169  D(51,53,58,61)         72.6604         -DE/DX =    0.0                 !
 ! D170  D(57,53,58,59)         24.0968         -DE/DX =    0.0                 !
 ! D171  D(57,53,58,60)        142.7365         -DE/DX =    0.0                 !
 ! D172  D(57,53,58,61)        -95.974          -DE/DX =    0.0                 !
 ! D173  D(13,66,73,74)        179.6361         -DE/DX =    0.0                 !
 ! D174  D(20,66,73,74)        -76.3888         -DE/DX =    0.0                 !
 ! D175  D(44,66,73,74)         80.0            -DE/DX =    0.0                 !
 ! D176  D(52,66,73,74)          4.3496         -DE/DX =    0.0                 !
 ! D177  D(68,67,70,71)         62.1341         -DE/DX =    0.0                 !
 ! D178  D(68,67,70,72)        179.1625         -DE/DX =    0.0                 !
 ! D179  D(68,67,70,74)        -58.9952         -DE/DX =    0.0                 !
 ! D180  D(69,67,70,71)        -52.3259         -DE/DX =    0.0                 !
 ! D181  D(69,67,70,72)         64.7026         -DE/DX =    0.0                 !
 ! D182  D(69,67,70,74)       -173.4551         -DE/DX =    0.0                 !
 ! D183  D(78,67,70,71)       -173.2172         -DE/DX =    0.0                 !
 ! D184  D(78,67,70,72)        -56.1888         -DE/DX =    0.0                 !
 ! D185  D(78,67,70,74)         65.6535         -DE/DX =    0.0                 !
 ! D186  D(68,67,78,79)       -175.2741         -DE/DX =    0.0                 !
 ! D187  D(68,67,78,80)        -55.8084         -DE/DX =    0.0                 !
 ! D188  D(68,67,78,81)         64.6162         -DE/DX =    0.0                 !
 ! D189  D(69,67,78,79)        -60.2414         -DE/DX =    0.0                 !
 ! D190  D(69,67,78,80)         59.2243         -DE/DX =    0.0                 !
 ! D191  D(69,67,78,81)        179.6489         -DE/DX =    0.0                 !
 ! D192  D(70,67,78,79)         59.7863         -DE/DX =    0.0                 !
 ! D193  D(70,67,78,80)        179.252          -DE/DX =    0.0                 !
 ! D194  D(70,67,78,81)        -60.3234         -DE/DX =    0.0                 !
 ! D195  D(67,70,74,73)       -151.1887         -DE/DX =    0.0                 !
 ! D196  D(67,70,74,75)         30.4339         -DE/DX =    0.0                 !
 ! D197  D(71,70,74,73)         85.6172         -DE/DX =    0.0                 !
 ! D198  D(71,70,74,75)        -92.7602         -DE/DX =    0.0                 !
 ! D199  D(72,70,74,73)        -27.5108         -DE/DX =    0.0                 !
 ! D200  D(72,70,74,75)        154.1118         -DE/DX =    0.0                 !
 ! D201  D(66,73,74,70)       -173.7598         -DE/DX =    0.0                 !
 ! D202  D(66,73,74,75)          4.5818         -DE/DX =    0.0                 !
 ! D203  D(70,74,75,76)          0.9885         -DE/DX =    0.0                 !
 ! D204  D(70,74,75,77)        170.4877         -DE/DX =    0.0                 !
 ! D205  D(73,74,75,76)       -177.3606         -DE/DX =    0.0                 !
 ! D206  D(73,74,75,77)         -7.8614         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44N7O6Zn(1+)
 Framework group  C1[X(C23H44N7O6Zn)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.627181   -1.234548    0.935880
      2          6           0        6.131108   -0.055690    0.076462
      3          6           0        5.179277    1.158188    0.095753
      4          6           0        3.851201    0.901518   -0.613766
      5          8           0        3.728669    0.063806   -1.552396
      6          8           0        2.819329    1.651890   -0.177896
      7          6           0        2.518886   -4.902524   -1.634638
      8          6           0        1.256701   -4.901445   -2.522876
      9          6           0        0.386869   -3.695409   -2.289097
     10          6           0        0.450031   -2.667943   -1.361959
     11          7           0       -0.732202   -3.392583   -3.085650
     12          6           0       -1.292974   -2.221841   -2.638846
     13          7           0       -0.596567   -1.760463   -1.591578
     14          6           0       -4.495556   -3.440962    2.495411
     15          6           0       -4.838555   -1.952703    2.715859
     16          6           0       -3.922614   -1.023765    1.963965
     17          6           0       -2.910939   -1.248785    1.043145
     18          7           0       -3.966451    0.373204    2.110184
     19          6           0       -3.006649    0.935723    1.301620
     20          7           0       -2.352441   -0.026143    0.641126
     21          1           0        4.661395   -1.598855    0.562208
     22          1           0        5.507553   -0.935584    1.988179
     23          1           0        6.335350   -2.072625    0.907760
     24          1           0        7.120230    0.263732    0.434611
     25          1           0        6.250482   -0.389902   -0.961316
     26          1           0        4.968171    1.486151    1.121650
     27          1           0        5.654331    2.010729   -0.414151
     28          1           0        3.132828   -4.013652   -1.820666
     29          1           0        3.128251   -5.788347   -1.845300
     30          1           0        2.254790   -4.922545   -0.570020
     31          1           0        1.560640   -4.931615   -3.580065
     32          1           0        0.678852   -5.819702   -2.337452
     33          1           0        1.165099   -2.497471   -0.575201
     34          1           0       -1.057655   -3.940326   -3.872166
     35          1           0       -2.148408   -1.738717   -3.081892
     36          1           0       -4.583185   -3.716708    1.437276
     37          1           0       -3.474672   -3.665714    2.826804
     38          1           0       -5.183535   -4.075969    3.064302
     39          1           0       -4.786927   -1.725988    3.791480
     40          1           0       -5.880444   -1.772652    2.410388
     41          1           0       -2.543927   -2.185333    0.658378
     42          1           0       -4.591063    0.879969    2.724551
     43          1           0       -2.794765    1.989590    1.227625
     44          8           0        0.908975    0.985439   -1.513944
     45          1           0        1.383126    0.438123   -2.175897
     46          1           0        1.836462    1.376241   -0.797212
     47          6           0       -2.794722    1.970478   -2.322115
     48          8           0       -2.126363    0.904663   -2.152230
     49          7           0       -2.219342    3.206211   -2.256453
     50          6           0       -0.776868    3.414398   -2.111622
     51          6           0       -0.291757    3.505355   -0.658402
     52          8           0       -0.763469    2.730667    0.240171
     53          7           0        0.706075    4.387572   -0.427834
     54          1           0       -0.242649    2.538988   -2.507969
     55          1           0       -0.489167    4.303938   -2.682973
     56          1           0       -2.814395    4.019598   -2.361678
     57          1           0        1.061520    4.924444   -1.211311
     58          6           0        1.470904    4.443036    0.833371
     59          1           0        2.049759    5.370734    0.853104
     60          1           0        0.779566    4.443688    1.682238
     61          1           0        2.147025    3.581429    0.891764
     62          6           0       -4.278240    1.915065   -2.631808
     63          1           0       -4.422053    1.425465   -3.602088
     64          1           0       -4.780167    1.300350   -1.877694
     65          1           0       -4.750460    2.902076   -2.666205
     66         30           0       -0.682132    0.115577   -0.657958
     67          6           0        1.887857   -0.373354    4.486849
     68          1           0        2.125745    0.689936    4.649212
     69          1           0        2.707930   -0.927912    4.961891
     70          6           0        1.906300   -0.714069    2.978636
     71          1           0        2.912508   -0.546355    2.566446
     72          1           0        1.683226   -1.776487    2.829595
     73          8           0        0.502381   -0.484643    1.017612
     74          6           0        0.948892    0.060343    2.081603
     75          7           0        0.614476    1.330175    2.415001
     76          1           0        1.008625    1.760035    3.240409
     77          1           0        0.091930    1.911607    1.751143
     78          6           0        0.560507   -0.735354    5.187921
     79          1           0        0.358524   -1.811038    5.102175
     80          1           0        0.601919   -0.487375    6.255603
     81          1           0       -0.290451   -0.197903    4.749024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935354      0.0764036      0.0697160

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.22923 -19.22394 -19.20806 -19.16961 -19.16304
 Alpha  occ. eigenvalues --  -19.15682 -14.49306 -14.48560 -14.48028 -14.46919
 Alpha  occ. eigenvalues --  -14.44106 -14.43639 -14.43445 -10.42656 -10.41530
 Alpha  occ. eigenvalues --  -10.40179 -10.35827 -10.35637 -10.35443 -10.33720
 Alpha  occ. eigenvalues --  -10.33686 -10.32652 -10.30871 -10.30364 -10.29800
 Alpha  occ. eigenvalues --  -10.29731 -10.29448 -10.28215 -10.27643 -10.27276
 Alpha  occ. eigenvalues --  -10.26393 -10.25164 -10.24893 -10.23825 -10.22792
 Alpha  occ. eigenvalues --  -10.21994  -1.15828  -1.14433  -1.13146  -1.12950
 Alpha  occ. eigenvalues --   -1.12221  -1.10765  -1.04410  -1.03206  -1.02608
 Alpha  occ. eigenvalues --   -1.00347  -0.99818  -0.98821  -0.98028  -0.89295
 Alpha  occ. eigenvalues --   -0.88233  -0.87828  -0.87414  -0.83530  -0.83441
 Alpha  occ. eigenvalues --   -0.82720  -0.81630  -0.78997  -0.78849  -0.75048
 Alpha  occ. eigenvalues --   -0.73728  -0.72981  -0.72523  -0.72227  -0.71414
 Alpha  occ. eigenvalues --   -0.70384  -0.69763  -0.68807  -0.67862  -0.66876
 Alpha  occ. eigenvalues --   -0.66335  -0.65876  -0.65449  -0.65404  -0.65122
 Alpha  occ. eigenvalues --   -0.64965  -0.64024  -0.63999  -0.63320  -0.63135
 Alpha  occ. eigenvalues --   -0.61052  -0.59524  -0.59098  -0.57308  -0.57146
 Alpha  occ. eigenvalues --   -0.56254  -0.55901  -0.55327  -0.55069  -0.54942
 Alpha  occ. eigenvalues --   -0.54778  -0.54575  -0.53596  -0.53440  -0.53210
 Alpha  occ. eigenvalues --   -0.52583  -0.52396  -0.52298  -0.52091  -0.51952
 Alpha  occ. eigenvalues --   -0.51481  -0.51146  -0.51143  -0.50698  -0.50580
 Alpha  occ. eigenvalues --   -0.50075  -0.49392  -0.48976  -0.48712  -0.48009
 Alpha  occ. eigenvalues --   -0.47196  -0.46566  -0.46540  -0.46288  -0.45764
 Alpha  occ. eigenvalues --   -0.45461  -0.45339  -0.44972  -0.44553  -0.44326
 Alpha  occ. eigenvalues --   -0.43690  -0.43168  -0.43102  -0.42896  -0.42396
 Alpha  occ. eigenvalues --   -0.42012  -0.41932  -0.40700  -0.39873  -0.39345
 Alpha  occ. eigenvalues --   -0.38912  -0.38792  -0.38282  -0.37947  -0.37828
 Alpha  occ. eigenvalues --   -0.36712  -0.36518  -0.36352  -0.35623  -0.34486
 Alpha  occ. eigenvalues --   -0.33429  -0.32541  -0.32194  -0.32005  -0.29597
 Alpha virt. eigenvalues --   -0.11231  -0.10107  -0.09170  -0.08739  -0.08194
 Alpha virt. eigenvalues --   -0.05335  -0.04305  -0.04136  -0.03324  -0.03264
 Alpha virt. eigenvalues --   -0.02919  -0.02248  -0.01167  -0.00760  -0.00224
 Alpha virt. eigenvalues --    0.00484   0.02035   0.02693   0.03134   0.03446
 Alpha virt. eigenvalues --    0.03595   0.04111   0.04454   0.05139   0.05781
 Alpha virt. eigenvalues --    0.06004   0.06125   0.06349   0.06775   0.07107
 Alpha virt. eigenvalues --    0.07207   0.07478   0.07854   0.08244   0.08694
 Alpha virt. eigenvalues --    0.08899   0.09450   0.09658   0.09845   0.09968
 Alpha virt. eigenvalues --    0.10119   0.10606   0.10895   0.11034   0.11358
 Alpha virt. eigenvalues --    0.11561   0.11956   0.12022   0.12216   0.12247
 Alpha virt. eigenvalues --    0.12468   0.12788   0.12881   0.13154   0.13425
 Alpha virt. eigenvalues --    0.13569   0.13751   0.13856   0.14101   0.14301
 Alpha virt. eigenvalues --    0.14579   0.14889   0.15007   0.15335   0.15471
 Alpha virt. eigenvalues --    0.15659   0.16051   0.16343   0.16608   0.17038
 Alpha virt. eigenvalues --    0.17451   0.17731   0.18179   0.18725   0.18863
 Alpha virt. eigenvalues --    0.19479   0.19839   0.19994   0.20236   0.20622
 Alpha virt. eigenvalues --    0.20986   0.21138   0.21331   0.21712   0.21907
 Alpha virt. eigenvalues --    0.22039   0.22296   0.22706   0.23097   0.23474
 Alpha virt. eigenvalues --    0.23742   0.23892   0.24362   0.25082   0.25127
 Alpha virt. eigenvalues --    0.25380   0.25648   0.25772   0.25897   0.26310
 Alpha virt. eigenvalues --    0.26579   0.27088   0.27102   0.27546   0.28181
 Alpha virt. eigenvalues --    0.28416   0.28917   0.29245   0.29488   0.29896
 Alpha virt. eigenvalues --    0.30503   0.31594   0.32092   0.32182   0.32550
 Alpha virt. eigenvalues --    0.32858   0.33134   0.34035   0.34479   0.35073
 Alpha virt. eigenvalues --    0.35131   0.35433   0.35826   0.36297   0.36349
 Alpha virt. eigenvalues --    0.36672   0.37176   0.37571   0.37849   0.38269
 Alpha virt. eigenvalues --    0.38464   0.39000   0.39567   0.39786   0.40157
 Alpha virt. eigenvalues --    0.40712   0.41000   0.41384   0.41585   0.42403
 Alpha virt. eigenvalues --    0.42752   0.43312   0.43862   0.44155   0.44490
 Alpha virt. eigenvalues --    0.44776   0.45049   0.45368   0.45503   0.46507
 Alpha virt. eigenvalues --    0.46955   0.48136   0.48859   0.49455   0.49639
 Alpha virt. eigenvalues --    0.50723   0.51349   0.51801   0.52246   0.53241
 Alpha virt. eigenvalues --    0.54034   0.54669   0.55225   0.56395   0.57131
 Alpha virt. eigenvalues --    0.57675   0.59584   0.61519   0.61985   0.64021
 Alpha virt. eigenvalues --    0.66184   0.66987   0.67649   0.68726   0.69906
 Alpha virt. eigenvalues --    0.71424   0.73015   0.73779   0.74350   0.74614
 Alpha virt. eigenvalues --    0.75382   0.76321   0.77143   0.78746   0.79671
 Alpha virt. eigenvalues --    0.80758   0.81149   0.82503   0.82991   0.83758
 Alpha virt. eigenvalues --    0.84997   0.85669   0.86014   0.86965   0.88524
 Alpha virt. eigenvalues --    0.88963   0.90709   0.91128   0.91971   0.93237
 Alpha virt. eigenvalues --    0.93675   0.95257   0.95865   0.96217   0.96846
 Alpha virt. eigenvalues --    0.97485   0.97859   0.98433   0.99086   0.99924
 Alpha virt. eigenvalues --    1.00282   1.00495   1.01202   1.01576   1.01998
 Alpha virt. eigenvalues --    1.02673   1.02870   1.02971   1.03649   1.03852
 Alpha virt. eigenvalues --    1.04518   1.04930   1.05518   1.05568   1.06475
 Alpha virt. eigenvalues --    1.06791   1.07050   1.07255   1.07552   1.08103
 Alpha virt. eigenvalues --    1.08420   1.08653   1.08877   1.09272   1.09966
 Alpha virt. eigenvalues --    1.10806   1.11159   1.11519   1.12036   1.12526
 Alpha virt. eigenvalues --    1.12828   1.13635   1.13871   1.15402   1.15967
 Alpha virt. eigenvalues --    1.16456   1.18303   1.19033   1.19987   1.20780
 Alpha virt. eigenvalues --    1.21979   1.22767   1.24739   1.25774   1.27554
 Alpha virt. eigenvalues --    1.28724   1.32805   1.35667   1.36069   1.38145
 Alpha virt. eigenvalues --    1.40173   1.42008   1.45650   1.46293   1.47877
 Alpha virt. eigenvalues --    1.48427   1.48906   1.50093   1.51496   1.53642
 Alpha virt. eigenvalues --    1.54017   1.56565   1.59434   1.64595   1.68019
 Alpha virt. eigenvalues --    1.70979   1.76163   1.78051   1.85812   1.89926
 Alpha virt. eigenvalues --    1.92123   1.98399   2.04215   2.11230  10.14695
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.646947
     2  C   -0.302300
     3  C   -0.415490
     4  C    0.242156
     5  O   -0.365239
     6  O   -0.537937
     7  C   -0.619597
     8  C   -0.422674
     9  C    0.336316
    10  C   -0.303669
    11  N   -0.387397
    12  C   -0.121669
    13  N   -0.299878
    14  C   -0.616937
    15  C   -0.422440
    16  C    0.337038
    17  C   -0.314598
    18  N   -0.397330
    19  C   -0.150113
    20  N   -0.256365
    21  H    0.213266
    22  H    0.173568
    23  H    0.205711
    24  H    0.181232
    25  H    0.212342
    26  H    0.191562
    27  H    0.216180
    28  H    0.229257
    29  H    0.216602
    30  H    0.200778
    31  H    0.215607
    32  H    0.218199
    33  H    0.298699
    34  H    0.331189
    35  H    0.278982
    36  H    0.204640
    37  H    0.211037
    38  H    0.221467
    39  H    0.214941
    40  H    0.220814
    41  H    0.274463
    42  H    0.330808
    43  H    0.302371
    44  O   -0.890476
    45  H    0.403588
    46  H    0.438653
    47  C    0.388105
    48  O   -0.377832
    49  N   -0.344354
    50  C   -0.477572
    51  C    0.414115
    52  O   -0.415921
    53  N   -0.354202
    54  H    0.345320
    55  H    0.216941
    56  H    0.320689
    57  H    0.322172
    58  C   -0.578750
    59  H    0.215956
    60  H    0.217450
    61  H    0.312823
    62  C   -0.712560
    63  H    0.256827
    64  H    0.255188
    65  H    0.214162
    66  Zn   0.988841
    67  C   -0.330226
    68  H    0.165209
    69  H    0.214749
    70  C   -0.420783
    71  H    0.254312
    72  H    0.220564
    73  O   -0.424896
    74  C    0.389575
    75  N   -0.639990
    76  H    0.315511
    77  H    0.408164
    78  C   -0.625083
    79  H    0.204867
    80  H    0.214008
    81  H    0.196214
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.054403
     2  C    0.091273
     3  C   -0.007748
     4  C    0.242156
     5  O   -0.365239
     6  O   -0.099284
     7  C    0.027040
     8  C    0.011131
     9  C    0.336316
    10  C   -0.004970
    11  N   -0.056209
    12  C    0.157313
    13  N   -0.299878
    14  C    0.020207
    15  C    0.013315
    16  C    0.337038
    17  C   -0.040135
    18  N   -0.066522
    19  C    0.152258
    20  N   -0.256365
    44  O   -0.486888
    47  C    0.388105
    48  O   -0.377832
    49  N   -0.023666
    50  C    0.084689
    51  C    0.414115
    52  O   -0.415921
    53  N   -0.032029
    58  C    0.167478
    62  C    0.013618
    66  Zn   0.988841
    67  C    0.049732
    70  C    0.054093
    73  O   -0.424896
    74  C    0.389575
    75  N    0.083685
    78  C   -0.009994
 Electronic spatial extent (au):  <R**2>=          19706.8440
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -10.9907    Y=              3.4493    Z=              0.3253  Tot=             11.5238
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -169.3020   YY=           -139.3527   ZZ=           -167.3911
   XY=             -3.9861   XZ=             11.5382   YZ=              5.3897
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.6200   YY=             19.3292   ZZ=             -8.7092
   XY=             -3.9861   XZ=             11.5382   YZ=              5.3897
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -239.5982  YYY=            114.2956  ZZZ=            -39.9527  XYY=            -29.1814
  XXY=             54.3471  XXZ=             66.4835  XZZ=           -104.9886  YZZ=            -19.6100
  YYZ=           -166.4473  XYZ=             33.6456
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10045.1872 YYYY=          -6371.8381 ZZZZ=          -5731.3713 XXXY=            -53.8806
 XXXZ=           -140.4595 YYYX=             -1.1909 YYYZ=             88.2796 ZZZX=            187.9256
 ZZZY=            226.1920 XXYY=          -2785.8248 XXZZ=          -2516.1559 YYZZ=          -1796.9324
 XXYZ=           -149.5500 YYXZ=             69.6611 ZZXY=              2.7464
 N-N= 4.791565330935D+03 E-N=-1.384583930903D+04  KE= 1.842601634438D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C23H44N7O6Zn1(1+)\LONG\18
 -Jun-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,1\C,-5.099
 6026455,-1.0980894475,-0.172493308\C,-5.5784111961,0.2312747601,0.4486
 205458\C,-4.6123963035,1.405045532,0.1860689642\C,-3.2786138082,1.2709
 823174,0.9182802028\O,-3.1542643683,0.6280926789,1.9994979074\O,-2.243
 413248,1.9085969591,0.3355199761\C,-2.0032454552,-4.2460953746,3.02527
 73279\C,-0.7299839657,-4.0919016587,3.8838284674\C,0.1512315129,-2.965
 9719594,3.4131631639\C,0.0886665849,-2.1355323869,2.3060432372\N,1.283
 8611547,-2.5313371828,4.1250365485\C,1.852940409,-1.4766730172,3.45528
 42821\N,1.1489090433,-1.2157947922,2.3458232921\C,4.9753421007,-3.7073
 111779,-1.3798220199\C,5.3333630434,-2.2944123804,-1.8864770359\C,4.43
 82402378,-1.2251141112,-1.3185202979\C,3.435685993,-1.2541477867,-0.36
 14034783\N,4.4969891194,0.1167651702,-1.731717321\C,3.5543317691,0.838
 0833594,-1.0370800958\N,2.8970453642,0.0308513324,-0.1969744623\H,-4.1
 336032731,-1.3972976322,0.2546029814\H,-4.9897383745,-1.0091416417,-1.
 2638411314\H,-5.8173686953,-1.9048990083,0.0238160852\H,-6.5680855876,
 0.4897654832,0.0456444749\H,-5.6886295499,0.1049427203,1.5325136668\H,
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 .5268517954\H,-2.6040655136,-3.32939572,3.0426773865\H,-2.6204821192,-
 5.065997295,3.4088990005\H,-1.7529200023,-4.4745543531,1.9818677756\H,
 -1.0208432041,-3.9135525262,4.9300269166\H,-0.1655970589,-5.0368021909
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 ,-1.651326285\H,5.6483841555,-4.4497222037,-1.8225700213\H,5.270835070
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 \H,3.0623624731,-2.0937317983,0.2003733118\H,5.1198051856,0.486771252,
 -2.4385372281\H,3.3560698915,1.8893742596,-1.1654791522\O,-0.324421964
 1,1.4848644481,1.7555757794\H,-0.7966837922,1.0820979152,2.5153797094\
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 2.3211858478\O,2.7175715617,1.4853827119,2.366709887\N,2.8394869148,3.
 7623489884,2.0243769409\C,1.3978977179,3.959234691,1.8567368641\C,0.89
 55378258,3.7754702528,0.4182242483\O,1.3464922041,2.8355833192,-0.3188
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 0862,3.5862146149,-1.0927718552\C,4.8873273007,2.5385298282,2.62072228
 14\H,5.0375350207,2.2429912455,3.6656755612\H,5.3722426693,1.782998935
 2,1.9942061861\H,5.3717608553,3.5068670542,2.459433178\Zn,1.2451532898
 ,0.4438782098,1.067263304\C,-1.3955049199,-0.9902520444,-3.860528578\H
 ,-1.6226486077,0.0251283572,-4.2223937387\H,-2.2281293925,-1.614205055
 8,-4.2114388967\C,-1.3989249287,-1.0337885959,-2.3148161842\H,-2.39774
 29928,-0.7755288916,-1.9325242947\H,-1.1867507547,-2.0506683209,-1.966
 0403809\O,0.0323831904,-0.4509311673,-0.4491062065\C,-0.4209984614,-0.
 1147937288,-1.5936210633\N,-0.0756137634,1.0621562951,-2.1689111081\H,
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 234\H,0.7812555252,-0.8995828296,-4.173638387\\Version=ES64L-G09RevD.0
 1\State=1-A\HF=-1802.9856067\RMSD=3.369e-09\RMSF=2.042e-06\Dipole=4.33
 8068,1.2453671,-0.4309337\Quadrupole=-7.6050111,11.948624,-4.3436129,4
 .7640017,7.7718197,-7.8095319\PG=C01 [X(C23H44N7O6Zn1)]\\@


 It is also a good rule not to put too much confidence in
 experimental results until they have been confirmed by
 Theory.
                             -- Sir Arthur Eddington
 Job cpu time:       0 days 16 hours 13 minutes  4.2 seconds.
 File lengths (MBytes):  RWF=    115 Int=      0 D2E=      0 Chk=     18 Scr=      1
 Normal termination of Gaussian 09 at Thu Jun 18 07:19:58 2020.
